diff --git a/examples/data/apm/README.md b/examples/data/apm/README.md deleted file mode 100644 index 5cb2573bb74081ee4bdb3f03630a04bd3bc38240..0000000000000000000000000000000000000000 --- a/examples/data/apm/README.md +++ /dev/null @@ -1,55 +0,0 @@ -# Tutorial for parsing data from atom probe microscopy - -## Scope -This example combines a set of configured components of NOMAD to collect -metadata specific for atom probe and combine these with reconstructed -and ranged atom probe datasets available in different domain-specific -file formats. The example shows how functionalities of a NOMAD electronic -lab notebook (ELN) template instance that is customized for atom probe, -the `pynxtools-apm` plugin of the `pynxtools` NeXus parser, the `NXapm` -NeXus data schema, and several NOMAD core functionalities work together -to create atom-probe-domain-specific NOMAD entries with respective -default plots for `h5web`. - -## Getting started -1. Click the respective button to execute the example. -2. Wait for NOMAD to instantiate the example for you. -3. Check that you are in the `Uploads` section (menu bar). -4. Select the generated upload. -5. Explore its content by clicking on the arrow keys (to the right side of a file). -6. Modify the input file in the NOMAD ELN to match your dataset. -7. Click `save` to trigger a reprocessing of your upload. -8. Explore its content via e.g. the preview or via the `Entries` - (select from the menu bar). - -## Which input is supported by this example? -Please consult the [reference section of the pynxtools-apm plugin](https://fairmat-nfdi.github.io/pynxtools-apm/) to learn which file formats the plugin currently supports. - -## Which data artefacts should I expect to find? -This example upload contains the following entries: -- A schema in NOMAD's *archive.yaml* format: *nxapm.schema.archive.yaml* -- A schema instance file as used and generated by NOMAD *apm.archive.json*. - For educational purposes this file is filled with values but it is the - user's responsibility to check that these metadata match with their dataset. -- Another schema instance file *eln_data.yaml*. This file contains a plain - view of all entered/modified quantities including their units. This file is - updated with clicking the `save` button. This file should not be edited - manually. Instead, edit the schema instance using the NOMAD GUI. -- Another schema instance file *apm.oasis.specific.yaml*. This file contains - metadata that for specific local NOMAD OASIS installations should become - overwritten to reduce the complexity of ELN templates. - -## Which data schema is used? -The ELN template is configured such that its terminology matches with the [NXapm](https://fairmat-nfdi.github.io/nexus_definitions/classes/contributed_definitions/NXapm.html#nxapm) NeXus application definition. - -## Acknowledgements -[This example comes with real world datasets contributed by the international atom probe community.](https://zenodo.org/records/7986279) - -## Where to raise questions, comments, and suggestions? -You are very welcome to approach us with all sorts of questions and feature requests. -For atom-probe-domain-specific requests [Markus Kühbach](https://www.fairmat-nfdi.eu/fairmat/about-fairmat/team-fairmat) -is the respective contact person within FAIRmat. Feel free and [create a GitHub issue](https://github.com/FAIRmat-NFDI/pynxtools-apm) to point us to specific questions, experiences, or problems. - -## Where to go from now? -Please consult the documentation of the domain-specific examples for atom probe in the NOMAD documentation -to learn how you can process your data further using NOMAD and the Nomad Remote Tools Hub (NORTH). diff --git a/examples/data/apm/apm.archive.json b/examples/data/apm/apm.archive.json deleted file mode 100644 index 95c9c44fd6d6fd0638ac63d1d5e1afa95b4d4eb1..0000000000000000000000000000000000000000 --- a/examples/data/apm/apm.archive.json +++ /dev/null @@ -1 +0,0 @@ -{"data":{"m_def":"../upload/raw/nxapm.schema.archive.yaml#/definitions/section_definitions/0","reader":"apm","nxdl":"NXapm","input_files":["eln_data.yaml","Si.apt","Si.RRNG","apm.oasis.specific.yaml"],"output":"apm.nxs","entry":{"experiment_description":"<p>Normal</p>\n<p><strong>Bold</strong></p>\n<p><em>Italics</em></p>","start_time":"2023-06-12T13:57:00+00:00","end_time":"2023-06-12T13:57:00+00:00","run_number":"2121","operation_mode":"apt"},"workflow":{"raw_dat_file":"","hit_dat_file":"","recon_cfg_file":""},"sample":{"alias":"Si","method":"experiment","composition":["Si","Cr 2 +- 0.5","C 50 ppm +- 12"],"grain_diameter":200,"grain_diameter_error":50,"heat_treatment_temperature":600,"heat_treatment_temperature_error":20,"heat_treatment_quenching_rate":150,"heat_treatment_quenching_rate_error":10},"specimen":{"alias":"Si","method":"experiment","preparation_date":"2023-06-12T13:59:00+00:00","is_polycrystalline":false,"is_amorphous":false,"description":"this is a NOMAD example","initial_radius":20,"shank_angle":5},"user":[{"name":"MarkusK"},{"name":"Jesse Smith"}],"instrument":{"status":"success","instrument_name":"LEAP","location":"Denton","nominal_flight_path":1.2,"fabrication_vendor":"Cameca","fabrication_model":"LEAP3000","fabrication_identifier":"12","reflectron_status":"used","base_temperature":20,"chamber_pressure":2e-10,"target_detection_rate":0.8,"pulser":{"pulse_mode":"laser","pulse_frequency":250,"pulse_fraction":0.8,"laser_source":[{"name":"laser1","wavelength":254,"power":12,"pulse_energy":20},{"name":"laser2","wavelength":355,"power":24,"pulse_energy":40}]},"local_electrode_name":"L1"},"reconstruction":{"program":"IVAS","program_version":"3.6.8","protocol_name":"bas","parameter":"kf = 1.8, icf = 3.3","crystallographic_calibration":"n/a","field_of_view":20},"ranging":{"program":"IVAS","program_version":"3.6.8"}}} \ No newline at end of file diff --git a/examples/data/apm/apm.oasis.specific.yaml b/examples/data/apm/apm.oasis.specific.yaml deleted file mode 100644 index ef2b6867940bc4b44d342eb93ff8ef800c9c23a6..0000000000000000000000000000000000000000 --- a/examples/data/apm/apm.oasis.specific.yaml +++ /dev/null @@ -1,17 +0,0 @@ -citation: -- doi: https://doi.org/repo - description: DOI to the respective entry in a data repository. -- doi: https://doi.org/paper - description: DOI to the respective publication. -coordinate_system_set: -- alias: Following the idea of McStas that the z-axis points along the direction of an ion leaving the apex along the longest direction of the specimen. - type: cartesian - handedness: right_handed - x_direction: Direction 1 that is perpendicular to the z_direction for a right_handed cartesian - x_alias: x-axis - y_direction: Direction 2 that is perpendicular to the xaxis_direction and the z_direction for a right_handed cartesian - y_alias: y-axis - z_direction: Direction of an ion travelling hypothetically exactly along the assumed axis that is parallel to the longest direction of the specimen. - z_alias: z-axis - origin: E.g. a characteristic point e.g. initial apex or center of the base of the specimen or something else. - diff --git a/examples/data/apm/downloads.archive.yaml b/examples/data/apm/downloads.archive.yaml deleted file mode 100644 index 6cb291c83b16f2d03823bb7a1bf5975eadc8779c..0000000000000000000000000000000000000000 --- a/examples/data/apm/downloads.archive.yaml +++ /dev/null @@ -1,8 +0,0 @@ -data: - m_def: nomad.datamodel.metainfo.downloads.Downloads - mainfiles: - - apm.archive.json - downloads: - - url: https://zenodo.org/records/7986279/files/usa_denton_smith_apav_si.zip?download=1 - output: usa_denton_smith_apav_si.zip - extract: true diff --git a/examples/data/apm/eln_data.yaml b/examples/data/apm/eln_data.yaml deleted file mode 100644 index 3ae74577e1d341ce35aa3a78c0603110697dbb61..0000000000000000000000000000000000000000 --- a/examples/data/apm/eln_data.yaml +++ /dev/null @@ -1,132 +0,0 @@ -instrument: - fabrication_identifier: '12' - fabrication_model: LEAP3000 - fabrication_vendor: Cameca - instrument_name: LEAP - local_electrode_name: L1 - location: Denton - pulser: - laser_source: - - name: laser1 - power: - unit: nW - value: 24. - pulse_energy: - unit: pJ - value: 24. - wavelength: - unit: nm - value: 355. - - name: laser2 - power: - unit: nW - value: 12. - pulse_energy: - unit: pJ - value: 12. - wavelength: - unit: nm - value: 254. - pulse_fraction: 0.8 - pulse_frequency: - unit: kHz - value: 250. - pulse_mode: laser_and_voltage - reflectron_status: used - evaporation_control: detection_rate - target_detection_rate: 0.01 - chamber_pressure: - unit: torr - value: 2.0e-10 - base_temperature: - unit: K - value: 20.0 - nominal_flight_path: - unit: m - value: 1.2 - status: success -entry: - experiment_description: '<p>Normal</p> - - <p><strong>Bold</strong></p> - - <p><em>Italics</em></p>' - start_time: '2023-06-11T11:20:00+00:00' - end_time: '2023-06-11T11:20:00+00:00' - run_number: '2121' - operation_mode: apt -workflow: - raw_dat_file: str.str - hit_dat_file: hits.hits - recon_cfg_file: root.root - # recon_res_file: recon.apt - # range_dat_file: recon.rrng -ranging: - program: IVAS - program_version: '3.6.8' -reconstruction: - program: IVAS - program_version: '3.6.8' - crystallographic_calibration: n/a - parameter: kf = 1.8, icf = 3.3 - protocol_name: bas - field_of_view: - unit: nm - value: 20. -sample: - composition: - - Mo - - Al 12 +- 3 - - B 50 ppm +- 12 - - C 3.6 - method: experiment - alias: Si - identifier: - service: undefined - identifier: 'Si in sample' - is_persistent: false - grain_diameter: - unit: µm - value: 200. - grain_diameter_error: - unit: µm - value: 50. - heat_treatment_temperature: - unit: K - value: 600. - heat_treatment_temperature_error: - unit: K - value: 20. - heat_treatment_quenching_rate: - unit: K / s - value: 150. - heat_treatment_quenching_rate_error: - unit: K / s - value: 10. - description: '<p>nothing</p>' -specimen: - method: experiment - alias: usa_denton_smith_si - identifier: - service: undefined - identifier: 'Si in specimen' - is_persistent: false - description: '<p>normal</p> - - <p><em>bold</em></p> - - <p><em>italics</em></p>' - is_polycrystalline: true - is_amorphous: false - preparation_date: '2023-06-11T12:51:00+00:00' - initial_radius: - unit: nm - value: 12. - shank_angle: - unit: ° - value: 5. -user: -- name: MarkusK - orcid: '0000' -- name: AlexR -- {} diff --git a/examples/data/apm/nxapm.schema.archive.yaml b/examples/data/apm/nxapm.schema.archive.yaml deleted file mode 100644 index 2fb82903bc2773867b2e3afc4d6058f8d621fd2d..0000000000000000000000000000000000000000 --- a/examples/data/apm/nxapm.schema.archive.yaml +++ /dev/null @@ -1,695 +0,0 @@ -# https://fairmat-nfdi.github.io/nexus_definitions/classes/contributed_definitions/NXapm.html#nxapm -definitions: - name: 'apm' - sections: - AtomProbe: - base_sections: - - 'pynxtools.nomad.dataconverter.NexusDataConverter' - - 'nomad.datamodel.data.EntryData' - m_annotations: - template: - reader: apm - nxdl: NXapm.nxdl - # Listing quantities in the hide component will not show them in the ELN. - # This would be useful to make the default values set in `template` fixed. - # Leave the hide key even if you want to pass an empty list like in this example. - eln: - hide: [] - sub_sections: - entry: - section: - description: | - Generic details about the experiment. - m_annotations: - eln: - overview: true - quantities: - experiment_description: - type: str - description: | - Free-text description about the experiment. - m_annotations: - eln: - component: RichTextEditQuantity - start_time: - type: Datetime - description: | - ISO 8601 time code with local time zone offset to UTC information - included when the atom probe session started. - m_annotations: - eln: - component: DateTimeEditQuantity - end_time: - type: Datetime - description: | - ISO 8601 time code with local time zone offset to UTC information - included when the atom probe session ended. - m_annotations: - eln: - component: DateTimeEditQuantity - run_number: - type: str - description: | - The identifier whereby the experiment is referred - to in the control software. - m_annotations: - eln: - component: StringEditQuantity - operation_mode: - type: - type_kind: Enum - type_data: - - apt - - fim - - apt_fim - - other - description: | - What type of atom probe microscope experiment is performed. - APT experiments use no imaging gas while FIM does. - m_annotations: - eln: - component: RadioEnumEditQuantity - - workflow: - section: - description: | - Details about data artifacts that have been collected during the measurement to document the sequence of post-processing - steps applied to measured atom probe experiments. - m_annotations: - eln: - overview: true - quantities: - raw_dat_file: - type: str - description: | - Place to drag-and-drop the RRAW/STR file (for LEAP systems) - or an equivalent file with raw detector timing and hit data. - m_annotations: - eln: - component: FileEditQuantity - hit_dat_file: - type: str - description: | - Place to drag-and-drop the RHIT/HITS file (for LEAP systems) - or an equivalent file with the parameterization of the hit finding - algorithm and other calibration and correction algorithms - applied on th raw data. - m_annotations: - eln: - component: FileEditQuantity - recon_cfg_file: - type: str - description: | - Place to drag-and-drop the ROOT file (for LEAP systems) - or an equivalent file with the parameterization of the ROI - selection and the reconstruction algorithm. - m_annotations: - eln: - component: FileEditQuantity - - sample: - section: - description: | - Description of the sample from which the specimen was prepared or - site-specifically cut out using e.g. a focused-ion beam instrument. - m_annotations: - eln: - quantities: - method: - type: - type_kind: Enum - type_data: - - experiment - - simulation - description: | - A qualifier whether the sample is a real one - or a virtual one (in a computer simulation). - m_annotations: - eln: - component: RadioEnumEditQuantity - alias: - type: str - description: | - Given name/alias for the sample. - m_annotations: - eln: - component: StringEditQuantity - composition: - type: str - shape: ['*'] - description: | - Chemical composition of the sample. The composition from e.g. - a composition table can be added as individual strings. - One string for each element with statements separated via a - single space. The string is expected to have the following format: - Symbol value unit +- stdev - - An example: B 1. +- 0.2, means - composition of boron 1. at.-% +- 0.2 at.%. - If a string contains only a symbol this is interpreted - that the symbol specifies the matrix or remainder element - for the composition table. - - If unit is omitted or named % this is interpreted as at.-%. - Unit can be at% or wt% but all strings have to use either atom - or weight percent but no mixtures. - No unit for stdev should be repeated as it has to be the - same unit as is used for the composition value. - m_annotations: - eln: - component: StringEditQuantity - grain_diameter: - type: np.float64 - unit: micrometer - description: | - Qualitative information about the grain size, here specifically - described as the equivalent spherical diameter of an assumed - average grain size that is representative for the crystal ensemble. - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0.0 - defaultDisplayUnit: micrometer - grain_diameter_error: - type: np.float64 - unit: micrometer - description: | - Magnitude of the standard deviation of the grain_diameter. - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0.0 - defaultDisplayUnit: micrometer - heat_treatment_temperature: - type: np.float64 - unit: kelvin - description: | - The temperature of the last heat treatment step before quenching. - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0.0 - defaultDisplayUnit: kelvin - heat_treatment_temperature_error: - type: np.float64 - unit: kelvin - description: | - Magnitude of the standard deviation of the heat_treatment_temperature. - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0.0 - defaultDisplayUnit: kelvin - heat_treatment_quenching_rate: - type: np.float64 - unit: kelvin/second - description: | - Rate of the last quenching step. - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0.0 - defaultDisplayUnit: kelvin/second - heat_treatment_quenching_rate_error: - type: np.float64 - unit: K/s - description: | - Magnitude of the standard deviation of the heat_treatment_quenching_rate. - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0.0 - defaultDisplayUnit: K/s - description: - type: str - description: | - Discouraged free text field which only exists to learn which - additional metadata users would like to enter to support - making improvements to this atom probe example - in the future. - m_annotations: - eln: - component: RichTextEditQuantity - - specimen: - section: - description: | - Details about the specimen and its immediate environment. - m_annotations: - eln: - quantities: - method: - type: - type_kind: Enum - type_data: - - experiment - - simulation - description: | - A qualifier whether the specimen is a real one or a virtual one. - m_annotations: - eln: - component: RadioEnumEditQuantity - alias: - type: str - description: | - Given name as an alias of the specimen. - m_annotations: - eln: - component: StringEditQuantity - preparation_date: - type: Datetime - description: | - ISO 8601 time code with local time zone offset to UTC when the - measured specimen surface was prepared last time. - m_annotations: - eln: - component: DateTimeEditQuantity - is_polycrystalline: - type: bool - description: | - Is the specimen polycrystalline or not? - m_annotations: - eln: - component: BoolEditQuantity - is_amorphous: - type: bool - description: | - Is the specimen amorphous or not? - m_annotations: - eln: - component: BoolEditQuantity - description: - type: str - description: | - Discouraged free text field which only exists to learn which - additional metadata users would like to enter to support - making improvements to this atom probe example - in the future. - m_annotations: - eln: - component: RichTextEditQuantity - initial_radius: - type: np.float64 - unit: nanometer - description: | - Ideally measured or best elaborated guess of - the initial radius of the specimen. - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: nanometer - minValue: 1.0 - maxValue: 1000.0 - shank_angle: - type: np.float64 - unit: degree - descriptions: | - Ideally measured or best elaborated guess of the shank angle. - This is a measure of the specimen taper. - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: degree - minValue: 0.0 - maxValue: 90.0 - - user: - repeats: true - section: - description: | - Contact information and eventually details of at least one - person who was involved in taking the microscope session. - m_annotations: - eln: - quantities: - name: - type: str - description: | - Given (first) name and surname. - m_annotations: - eln: - component: StringEditQuantity - email: - type: str - description: | - Email address of the user at the point in time - when the experiment was performed. - m_annotations: - eln: - component: StringEditQuantity - affiliation: - type: str - description: | - Name of the affiliation of the user at the point in time - when the experiment was performed. - m_annotations: - eln: - component: StringEditQuantity - address: - type: str - description: | - Postal address of the affiliation. - m_annotations: - eln: - component: StringEditQuantity - orcid: - type: str - description: | - ORCID of that person. - m_annotations: - eln: - component: StringEditQuantity - telephone_number: - type: str - description: | - (Business) (tele)phone number of the user at the point in time - when the experiment was performed. - m_annotations: - eln: - component: StringEditQuantity - role: - type: str - description: | - Which role does the user have in the place and at the point in time - when the experiment was performed? - Technician operating the microscope. Student, postdoc, - principle investigator, or guest are common examples. - m_annotations: - eln: - component: StringEditQuantity - - instrument: - section: - description: | - The instrument and the lab in which it stands. - m_annotations: - eln: - quantities: - status: - type: - type_kind: Enum - type_data: - - success - - failure - - unknown - description: | - A statement whether the measurement was - successful or failed prematurely. - m_annotations: - eln: - component: RadioEnumEditQuantity - instrument_name: - type: str - description: | - Given name of the atom probe at the hosting institution. - m_annotations: - eln: - component: StringEditQuantity - location: - type: str - description: | - Location of the lab or place where the instrument is installed. - Using GEOREF is preferred. - m_annotations: - eln: - component: StringEditQuantity - nominal_flight_path: - type: np.float64 - unit: meter - description: | - The space inside the atom probe which ions pass nominally - when they leave the specimen and travel to the detector. - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: meter - minValue: 0.0 - maxValue: 10.0 - fabrication_vendor: - type: str - description: | - Company name of the manufacturer. - m_annotations: - eln: - component: StringEditQuantity - fabrication_model: - type: str - description: | - Version or model of the component named by the manufacturer. - m_annotations: - eln: - component: StringEditQuantity - fabrication_identifier: - type: str - description: | - Ideally, (globally) unique persistent identifier, i.e. a serial - number or hash identifier of the component. - m_annotations: - eln: - component: StringEditQuantity - reflectron_status: - type: - type_kind: Enum - type_data: - - used - - present - - none - description: | - Is a reflectron installed and was it used? - m_annotations: - eln: - component: RadioEnumEditQuantity - local_electrode_name: - type: str - description: | - Identifier of the local_electrode in the control software database. - m_annotations: - eln: - component: StringEditQuantity - base_temperature: - type: np.float64 - unit: kelvin - description: | - Average temperature (at the specimen base) during the measurement. - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: kelvin - minValue: 0.0 - maxValue: 300.0 - chamber_pressure: - type: np.float64 - unit: torr - description: | - Average pressure in the analysis chamber during the measurement. - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: torr - minValue: 0.0 - maxValue: 1500.12 - target_detection_rate: - type: np.float64 - descriptions: | - Target detection rate in ions/per pulse. - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0.0 - maxValue: 1000.0 - evaporation_control: - type: - type_kind: Enum - type_data: - - detection_rate - description: | - Control software setting (for LEAP systems) how - field-evaporation is controlled. - m_annotations: - eln: - component: RadioEnumEditQuantity - sub_sections: - pulser: - section: - description: | - Details about the pulsing device and method - m_annotations: - eln: - quantities: - pulse_mode: - type: - type_kind: Enum - type_data: - - laser - - voltage - - laser_and_voltage - description: | - Which pulsing mode was used? - m_annotations: - eln: - component: RadioEnumEditQuantity - pulse_frequency: - type: np.float64 - unit: kilohertz - description: | - Frequency with which the pulser fire(s). - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: kilohertz - minValue: 0.0 - maxValue: 10000.0 - pulse_fraction: - type: np.float64 - description: | - Fraction of the pulse_voltage that is applied in addition to the standing_voltage at peak voltage of a pulse. If a standing voltage - is applied, this gives nominal pulse fraction (as a function - of standing voltage). Otherwise, this field should not be present. - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0.0 - maxValue: 1.0 - # LEAP 6000 instrument has up to two lasers - sub_sections: - laser_source: - repeats: True - section: - description: | - Details about each laser pulsing unit. LEAP6000-type - instruments can use up to two lasers. - m_annotations: - eln: - quantities: - name: - type: str - description: | - Given name/alias. - m_annotations: - eln: - component: StringEditQuantity - wavelength: - type: np.float64 - unit: nanometer - description: | - Nominal wavelength of the laser radiation. - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: nanometer - minValue: 0.0 - power: - type: np.float64 - unit: nanowatt - description: | - Nominal power of the laser source while - illuminating the specimen. - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: nanowatt - minValue: 0.0 - pulse_energy: - type: np.float64 - unit: picojoule - description: | - Average energy of the laser at peak of each pulse. - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: picojoule - minValue: 0.0 - - reconstruction: - section: - description: | - Details about the reconstruction - m_annotations: - eln: - quantities: - program: - type: str - description: | - Name of the program used to generate the reconstruction. - m_annotations: - eln: - component: StringEditQuantity - program_version: - type: str - description: | - Version plus build number, commit hash, or description - of the program to support reproducibility. - m_annotations: - eln: - component: StringEditQuantity - protocol_name: - type: - type_kind: Enum - type_data: - - bas - - geiser - - gault - - cameca - - other - description: | - Qualitative statement about which reconstruction protocol was used. - m_annotations: - eln: - component: RadioEnumEditQuantity - parameter: - type: str - description: | - Different reconstruction protocols exist. Although these approaches - are qualitatively similar, each protocol uses different parameters - (and interprets these differently). The source code to IVAS/APSuite - is not open. For now users should store reconstruction parameter - they deem relevant in this free text field. - m_annotations: - eln: - component: StringEditQuantity - crystallographic_calibration: - type: str - description: | - Different strategies for crystallographic calibration of the reconstruction - are possible. Therefore, we collect first such feedback before - parameterizing this further. If no crystallographic calibration was - performed, the field should be filled with the n/a, - meaning not applied. - m_annotations: - eln: - component: StringEditQuantity - field_of_view: - type: np.float64 - unit: nanometer - description: | - The nominal diameter of the specimen ROI which is measured in the - experiment. The physical specimen cannot be measured completely - because ions may launch but hit in locations other than the detector. - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: nanometer - minValue: 0.0 - - ranging: - section: - description: | - Details about the ranging definitions. - m_annotations: - eln: - quantities: - program: - type: str - description: | - Name of the program whereby ranging definitions were defined. - m_annotations: - eln: - component: StringEditQuantity - program_version: - type: str - description: | - Version plus build number, commit hash, or description of the - program to support reproducibility. - m_annotations: - eln: - component: StringEditQuantity diff --git a/examples/data/ellips/Ellipsometry workflow example.ipynb b/examples/data/ellips/Ellipsometry workflow example.ipynb deleted file mode 100644 index efb20e9ad9cdd34856afd1b8f6881ec28e5d5957..0000000000000000000000000000000000000000 --- a/examples/data/ellips/Ellipsometry workflow example.ipynb +++ /dev/null @@ -1,2299 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Ellipsometry workflow example\n", - "\n", - "In this notebook, an ellipsometry data set of 2 nm SiO2 on Si is analyzed using the analysis tool [pyElli](https://pyelli.readthedocs.io/en/latest/)" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "tags": [] - }, - "source": [ - "## 1. Create NeXus file from measurement data\n", - "The metadata of the experiment are listed in a YAML file (**eln-data.yaml**, which is automatically created when saving the metadata entered into the electronic lab notebook (ELN) within NOMAD) according to the application definition [**NXellipsometry**](https://manual.nexusformat.org/classes/contributed_definitions/NXellipsometry.html). The name of the data file (here **test-data.dat**) needs to be specified in the ELN and, hence, is defined as an entry 'filename' in the YAML file. Using the **ellips** reader and the application definition in NXDL format, a NeXus file (**SiO2onSi.ellips.nxs**) is created. Both the data and metadata files must be stored in this repository.\n", - "\n", - "Note: When creating or modifying the YAML file without using the ELN, make sure that all required fields are provided; recommended and optional fields may be provided if known and meaningful." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "from pynxtools.dataconverter.convert import convert" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "convert(input_file=[\"eln_data.yaml\"],\n", - " reader='ellips',\n", - " nxdl='NXellipsometry',\n", - " output='SiO2onSi.ellips.nxs')" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "tags": [] - }, - "source": [ - "## 2. Inspect the NeXus file with h5web" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "from jupyterlab_h5web import H5Web" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "H5Web('SiO2onSi.ellips.nxs')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "This is the end of the general template. Continue to fill the notebook based on **your own** post-processing of the *.nxs file." - ] - }, - { - "cell_type": "markdown", - "metadata": { - "tags": [] - }, - "source": [ - "## 3. Analyze $\\Psi$ and $\\Delta$ values using a transfer-matrix solver\n", - "Import the analysis tool pyElli:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "import elli\n", - "from elli.fitting import ParamsHist, fit\n", - "from elli.importer.nexus import read_nexus_psi_delta\n", - "from elli.dispersions import TableSpectraRay" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### 3.1. Load data from NeXus file\n", - "We load the data from the generated NeXus file and select the angle of incidence we want to analyze. You may set ANGLE to any angle of incidence present in the example file (in this example, the angles of incidence are 50, 60 and 70 degree.).\n", - "\n", - "Additionally, we are cutting the wavelength axis to lie inbetween 210 nm and 800 nm. This is because we are going to use literature values for Si, which are only defined in this wavelength range." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "ANGLE = 70\n", - "psi_delta = read_nexus_psi_delta('SiO2onSi.ellips.nxs').loc[ANGLE].loc[210:800]" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### 3.2. Set model parameters\n", - "As an example, we analyze an oxide layer of SiO2 on a Si substrate. Prior to defining our model, we have to set the parameters we want to use. We are going to use a [Cauchy model](https://pyelli.readthedocs.io/en/latest/dispersions.html#cauchy) for SiO2 and load the Si values from [literature values](https://refractiveindex.info/?shelf=main&book=Si&page=Aspnes). The parameter names can be chosen freely, but you have to use the exact same names in the model definition in section 3.3.\n", - "\n", - "The package uses **lmfit** as fitting tool and you may refer to its [documentation](https://lmfit.github.io/lmfit-py/parameters.html#lmfit.parameter.Parameters.add) for details on parameter definition. To choose which parameters should be fitted, set `vary` equal to `True` if the parameter should be fitted or `False` if it should be fixed during the fit." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "params = ParamsHist()\n", - "params.add(\"SiO2_n0\", value=1.452, min=-100, max=100, vary=False)\n", - "params.add(\"SiO2_n1\", value=36.0, min=-40000, max=40000, vary=False)\n", - "params.add(\"SiO2_n2\", value=0, min=-40000, max=40000, vary=False)\n", - "params.add(\"SiO2_k0\", value=0, min=-100, max=100, vary=False)\n", - "params.add(\"SiO2_k1\", value=0, min=-40000, max=40000, vary=False)\n", - "params.add(\"SiO2_k2\", value=0, min=-40000, max=40000, vary=False)\n", - "params.add(\"SiO2_d\", value=20, min=0, max=40000, vary=True)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### 3.3. Build the model and show interactive plot to set the parameters\n", - "For simple parameter estimation, the fit decorator (`@fit`) in conjuction with the model definition is used.\n", - "\n", - "The fitting decorator takes a pandas dataframe containing the $\\Psi$ and $\\Delta$ measurement data (**psi_delta**) and the model parameters (**params**) as an input. It then passes the wavelength from the measurement dataframe (**lbda**) and the parameters to the actual model function.\n", - "\n", - "Inside the model function, the optical model is built, i.e. the Si literature values are loaded and the fitting parameters are filled into the Cauchy dispersion. For details on how to insert data into the [Cauchy model](https://pyelli.readthedocs.io/en/latest/dispersions.html#cauchy) or other optical dispersion models, you may refer to the [documentation of pyElli](https://pyelli.readthedocs.io/en/latest/dispersions.html). Please keep in mind that the parameters you use here are defined in the parameter object **params** (see cell above in section 3.2).\n", - "From the dispersion model, an isotropic material is generated (could also be an anisotropic material, refer to the [docs](https://pyelli.readthedocs.io/en/latest/materials.html#isotropic-and-non-isotropic-materials) for an overview). This is done by calling the `elli.IsotropicMaterial(...)` function with a dispersion model as a parameter or simply calling `.get_mat()` on a dispersion model. These two approaches are equivalent.\n", - "\n", - "From this material, the layer is built, which only conists of the SiO2 layer in this example. The final structure consists of an incoming half-space, the layers and an outgoing half space. Specifically, typically the light is coming from air, travels through the oxide layer and finally gets absorbed by the bulk material. In our example the latter is Si, i.e. we call `elli.Structure(elli.AIR, Layer, Si)`.\n", - "\n", - "To provide simulated data, we have to evaluate the structure by calling the `evaluate(...)` function, which takes the experimental wavelength array **lbda**, the angle of incidence (**ANGLE**) under which the experiment was performed and the solver used to solve the transfer-matrix problem. Here, we use a simple 2x2 matrix approach, which splits the interaction in parts of s- and p-polarization and, therefore, cannot account for anisotropy. There exist 4x4 matrix solvers based on the formulation by [D. W. Berremann](https://opg.optica.org/josa/abstract.cfm?uri=josa-62-4-502) as well. You may refer to the [documentation](https://pyelli.readthedocs.io/en/latest/solvers.html) or a [mueller matrix example](https://pyelli.readthedocs.io/en/latest/auto_examples/plot_SiO2_Si_MM.html) on how to use these solvers.\n", - "\n", - "Executing the cell below compares the simulated $\\Psi$ and $\\Delta$ values at the current parameter values with their measured counterparts. Additionally, input fields for each model parameter are shown. You may change the parameters and the calcualted curves will change accordingly. Note that if the box of a parameter is checked the parameter will be treated as a fit parameter and the setting is taken over to `params`. For clarification, the modeled data are shown with *_calc* suffix in the legend." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "@fit(psi_delta, params, ANGLE)\n", - "def model(lbda, params):\n", - " # Load the literature values for Si\n", - " Si = elli.IsotropicMaterial(TableSpectraRay(\"./\").load_dispersion_table(\"Si_Aspnes.mat\"))\n", - "\n", - " # Generate the cauchy model from the current lmfit parameters\n", - " SiO2 = elli.Cauchy(\n", - " params[\"SiO2_n0\"],\n", - " params[\"SiO2_n1\"],\n", - " params[\"SiO2_n2\"],\n", - " params[\"SiO2_k0\"],\n", - " params[\"SiO2_k1\"],\n", - " params[\"SiO2_k2\"],\n", - " ).get_mat()\n", - " # get_mat() generates an IsotropicMaterial from the dispersion relation\n", - "\n", - " # Construct the layers you expect in your sample.\n", - " # Here, it only consists of one layer SiO2 in between air and a Si substrate.\n", - " # We build the structure coming from air, through the SiO2 layer, \n", - " # represented as an array, and having Si as bulk material.\n", - " structure = elli.Structure(elli.AIR, # Input medium\n", - " [elli.Layer(SiO2, params[\"SiO2_d\"])], # Overlayer structure\n", - " Si) # Output medium / Substrate\n", - " \n", - " # The model should return the evaluation of the structure at the experimental wavelengths lbda, \n", - " # the experimental angle of incidence ANGLE and should define a solver to calculate the transfer matrix.\n", - " return structure.evaluate(lbda, ANGLE, solver=elli.Solver2x2)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Check which parameters are currently set as fit parameters, i.e. `vary = True`:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "params" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### 3.4 Fit and plot fit result\n", - "The fit of the data can be executed by calling the `fit()` function on the model function, which automatically gets attached by the `@fit` decorator in the cell above.\n", - "\n", - "The following cell basically executes the fit with the fit parameters defined above and plots a comparison between the measurement and fitted data." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "fit_stats = model.fit()\n", - "model.plot()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### 3.5 Extracting the optical properties from the fit\n", - "Since we want to extract the dispersion relation of a layer in our measured stack, we can use our fitted parameters.\n", - "The fit parameters are contained in the fits output `params` attribute, i.e. `fit_stats.params` for our example.\n", - "We can use it to call the dispersion relation we used in our model (here it is a Cauchy dispersion relation) and fill in our fitted value.\n", - "By calling `get_dielectric_df()` we can get the dielectric function of the layer material, which is plotted here for SiO2 as an example. `get_dielectric_df` uses a default wavelength range which can also be changed by inputting a wavelength array as a parameter, refer to its [documentation](https://pyelli.readthedocs.io/en/latest/dispersions.html#elli.dispersions.base_dispersion.Dispersion.get_dielectric_df) for further details." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "fitted_model = elli.Cauchy(\n", - " fit_stats.params[\"SiO2_n0\"],\n", - " fit_stats.params[\"SiO2_n1\"],\n", - " fit_stats.params[\"SiO2_n2\"],\n", - " fit_stats.params[\"SiO2_k0\"],\n", - " fit_stats.params[\"SiO2_k1\"],\n", - " fit_stats.params[\"SiO2_k2\"],\n", - " )\n", - "\n", - "fitted_model.get_dielectric_df().plot(backend='plotly')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "We can also call `get_refractive_index_df()` to get the refractive index of the material as dataframe." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "fitted_model.get_refractive_index_df().plot(backend='plotly')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "If you want to write your data to a file you simply call pandas' `to_csv(...)` function to write a CSV file, i.e. for the dielectric function this writes as" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "fitted_model.get_dielectric_df().to_csv('SiO2_diel_func.csv')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "You may also access a single value of your optical model, for example" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "fit_stats.params['SiO2_n0'].value" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Or simply print the fitted values in a list together with their fitting errors:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "fit_stats.params" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### 3.6 Show fit statistics\n", - "Now, we may also print out the fit statictics from the model fit in the cell above. The fit statistics are simple [lmfit fit statistics](https://lmfit.github.io/lmfit-py/fitting.html#), too. Typically, one uses chi square values as a figure of merit for the fit quality. It is stored in the `chisqr` attribute of the `fit_stats` variable we defined in 3.4." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "fit_stats.chisqr" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "We can print the full fit statistics, too." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [], - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [ - "fit_stats" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "vscode": { - "languageId": "python" - } - }, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - 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}, - "version_major": 2, - "version_minor": 0 - } - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/examples/data/ellips/README.md b/examples/data/ellips/README.md deleted file mode 100644 index ce6f6841a8462b1d6c331543d27743e0a349e4fc..0000000000000000000000000000000000000000 --- a/examples/data/ellips/README.md +++ /dev/null @@ -1,40 +0,0 @@ -# Introduction - -This example presents the capabilities of the NOMAD platform to store and standardize ellipsometry data. It shows the generation of a NeXus file according to the [NXellipsometry](https://manual.nexusformat.org/classes/contributed_definitions/NXellipsometry.html#nxellipsometry) application definition and a successive analysis of an example data set (measured values of the ellipsometric angles Psi and Delta of SiO2 on Si). - -# Viewing uploaded data - -Below, you find an overview of your uploaded data. -Click on the `> /` button to get a list of your data or select **FILES** from the top menu of this upload. -You may add your own files to the upload or experiment with the pre-existing electronic lab notebook (ELN) example. -The ELN follows the general structure of NOMAD ELN templates and you may refer to the [documentation](https://nomad-lab.eu/prod/v1/staging/docs/archive.html) or a [YouTube tutorial](https://youtu.be/o5ETHmGmnaI) (~1h) -for further information. -When the ELN is saved a NeXus file will be generated from the provided example data. -You may also view your supplied or generated NeXus files here with the H5Web viewer. -To do so open the **FILES** tab and just select a `.nxs` file. - -## Filelist - -- Measurement data: test-data.dat -- Metadata file: eln_data.yaml -- Notebook with instructions: Ellipsometry workflow example.ipynb -- NeXus file: SiO2onSi.ellips.nxs (will be created when running the notebook) - -# Analyzing the data - -The examples work through the use of NOMAD remote tools hub (NORTH) containers, i.e. besides using and dealing with the uploaded ellipsometry data, an analysis container can be started. If you want to execute the examples locally you may also use your local python and jupyterlab installation. Please refer to the documentation of [pynxtools](https://github.com/FAIRmat-NFDI/pynxtools.git), analysis tool [pyElli](https://github.com/PyEllips/pyElli) and [h5web](https://github.com/silx-kit/h5web) on how to install it on your machine. - -To start an analysis, note your upload id (which you find on top of this explanation) and select **ANALYZE** from the top menu, then **NOMAD Remote Tools Hub**. -In the appearing list you'll find the `ellips` container, click on it and click **LAUNCH**. -After a few moments a new tab will open which displays a jupyter environment providing the required analysis tools. -To find the examples navigate to uploads inside the jupyter hub browser and select the folder with your noted upload id. -There you'll find the example `ipynb` notebook. -Double-clicking the notebook will open the example in the jupyter main window. - -# Where to go from here? - -If you're interested in using this pipeline and NOMAD in general you'll find support at [FAIRmat](https://www.fairmat-nfdi.eu/fairmat/consortium). - -For questions regarding the experiment or this specific example contact [Carola Emminger](https://www.fairmat-nfdi.eu/fairmat/fairmat_/fairmatteam). - -If you want to learn more about the analysis tool, please refer to its [github page](https://github.com/PyEllips/pyElli), where you may raise an [issue](https://github.com/PyEllips/pyElli/issues), look at the [documentation](https://pyelli.readthedocs.io/en/latest/) or just get in contact with the developers. diff --git a/examples/data/ellips/Si_Aspnes.mat b/examples/data/ellips/Si_Aspnes.mat deleted file mode 100644 index cb178bb3733208230bfe19a1b5707e42010423b1..0000000000000000000000000000000000000000 --- a/examples/data/ellips/Si_Aspnes.mat +++ /dev/null @@ -1,267 +0,0 @@ -###### File Layer=3 - Reference=no - Name=Silicon (Aspnes) - Thickness=0 -Comment -End Section - LambdaMin=206.6667 - LambdaMax=826.6667 -Units=eV,E1E2 -Name= -Comment= -D.Aspnes -.end -Begin of array - 1.5 13.48779 3.772558E-02 - 1.518072 13.54461 4.097939E-02 - 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"definition/@url": "https://github.com/FAIRmat-NFDI/nexus_definitions/blob/fairmat/contributed_definitions/NXellipsometry.nxdl.xml", - "experiment_description": "RC2 scan on 2nm SiO2 on Si in air", - "experiment_type": "ellipsometry", - "ellipsometry_experiment_type": "NIR-Vis-UV spectroscopic ellipsometry", - "plot_name": "Psi and Delta", - "start_time": "2022-01-27T03:35:00+00:00", - "user": { - "name": "Name Surname", - "affiliation": "Humboldt-Universität zu Berlin", - "address": "Zum Großen Windkanal 2, 12489 Berlin, Germany", - "email": "surname.name@physik.hu-berlin.de" - }, - "derived_parameter_type": "depolarization", - "experiment_identifier": { - "identifier": "exp-ID", - "is_persistent": "false" - }, - "instrument": { - "software_RC2": "CompleteEASE", - "software_RC2/@version": "6.37", - "software_RC2/@url": "https://www.jawoollam.com/ellipsometry-software/completeease", - "ellipsometer_type": "dual compensator", - "rotating_element_type": "compensator (source side)", - "light_source": { - "source_type": "arc lamp" - }, - "detector": { - "detector_type": "CCD", - "detector_channel_type": "multichannel", - "count_time": 1 - }, - "beam_source": { - "parameter_reliability": "nominal", - "associated_source": "entry/instrument/source_light", - "incident_wavelength": [193, 1700] - }, - "sample_stage": { - "stage_type": "manual stage" - }, - "focussing_probes": { - "data_correction": false, - "angular_spread": 0.2, - "type": "objective" - }, - "rotating_element": { - "revolutions": 50, - "revolutions/@Units": "NX_COUNT" - }, - "instrument_calibration_RC2": { - "calibration_status": "no calibration" - }, - "device_information": { - "vendor": "J. A. Woollam Co.", - "model": "RC2 (Vers. 0.0.1)" - } - }, - "sample": { - "atom_types": "Si, O", - "chemical_formula": "SiO2", - "layer_structure": "2nm SiO2 on Si", - "name": "2nm SiO2 on Si", - "physical_form": "multi layer", - "substrate": "Si", - "backside_roughness": false, - "environment": { - "sample_medium": "air" - }, - "history": { - "notes": { - "description":"Commercially purchased sample" - } - } - }, - "Data": { - "data_software": "WVASE", - "data_software/version": "3.882", - "data_software/@url": "https://www.jawoollam.com/ellipsometry-software/wvase", - "data_identifier": 1, - "data_type": "Psi/Delta", - "spectrum_type": "wavelength", - "spectrum_unit": "angstrom" - } - } -} diff --git a/examples/data/ellips/ellips.scheme.archive.yml b/examples/data/ellips/ellips.scheme.archive.yml deleted file mode 100644 index b126e1458847c734d8bd7c4e7e8a8422f94b08a4..0000000000000000000000000000000000000000 --- a/examples/data/ellips/ellips.scheme.archive.yml +++ /dev/null @@ -1,414 +0,0 @@ -definitions: - name: "Ellips ELN Example" - sections: - Ellips: - base_sections: - - "pynxtools.nomad.dataconverter.NexusDataConverter" - - "nomad.datamodel.data.EntryData" - m_annotations: - template: - reader: ellips - nxdl: NXellipsometry - eln: - hide: [] - quantities: - filename: - type: str - description: Name of the data file - m_annotations: - eln: - component: StringEditQuantity - skip: - type: int - description: | - Enter how many rows should be skipped, i.e. the number - of lines in the header of the data file. - m_annotations: - eln: - minValue: 0 - component: NumberEditQuantity - sep: - type: str - description: Enter the separator between the columns (e.g. '\t') - m_annotations: - eln: - component: StringEditQuantity - colnames: - type: str - description: "Names of the columns in the data file." - shape: ["*"] - m_annotations: - eln: - component: StringEditQuantity - derived_parameter_type: - type: str - description: | - Type of parameters that were derived from the - measured data, e.g. depolarization. - m_annotations: - eln: - component: StringEditQuantity - definition: - type: str - description: | - Name of the application definition (NXellipsometry). - All other meta data below are described in the - [NXellipsometry application definition] - (https://manual.nexusformat.org/classes/contributed_definitions/NXellipsometry.html). - m_annotations: - eln: - component: StringEditQuantity - definition/@version: - type: str - m_annotations: - eln: - component: StringEditQuantity - definition/@url: - type: str - m_annotations: - eln: - component: StringEditQuantity - experiment_description: - type: str - m_annotations: - eln: - component: StringEditQuantity - experiment_type: - type: str - m_annotations: - eln: - component: StringEditQuantity - ellipsometry_experiment_type: - type: str - m_annotations: - eln: - component: StringEditQuantity - title: - type: str - m_annotations: - eln: - component: StringEditQuantity - plot_name: - type: str - description: "Name of the default plot" - m_annotations: - eln: - minValue: 0 - component: StringEditQuantity - start_time: - type: Datetime - m_annotations: - eln: - component: DateTimeEditQuantity - sub_sections: - user: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - affiliation: - type: str - m_annotations: - eln: - component: StringEditQuantity - address: - type: str - m_annotations: - eln: - component: StringEditQuantity - email: - type: str - m_annotations: - eln: - component: StringEditQuantity - experiment_identifier: - section: - m_annotations: - eln: - overview: true - quantities: - identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - is_persistent: - type: str - m_annotations: - eln: - component: StringEditQuantity - instrument: - section: - m_annotations: - eln: - overview: true - quantities: - model: - type: str - m_annotations: - eln: - component: StringEditQuantity - model/@version: - type: str - m_annotations: - eln: - component: StringEditQuantity - software_RC2: - type: str - m_annotations: - eln: - component: StringEditQuantity - software_RC2/@version: - type: str - m_annotations: - eln: - component: StringEditQuantity - software_RC2/@url: - type: str - m_annotations: - eln: - component: StringEditQuantity - ellipsometer_type: - type: str - m_annotations: - eln: - component: StringEditQuantity - rotating_element_type: - type: str - m_annotations: - eln: - component: StringEditQuantity - sub_sections: - light_source: - section: - quantities: - source_type: - type: str - m_annotations: - eln: - component: StringEditQuantity - detector: - section: - quantities: - detector_type: - type: str - m_annotations: - eln: - component: StringEditQuantity - detector_channel_type: - type: str - m_annotations: - eln: - component: StringEditQuantity - count_time: - type: np.float64 - unit: second - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0 - defaultDisplayUnit: "s" - beam_source: - section: - quantities: - parameter_reliability: - type: str - m_annotations: - eln: - component: StringEditQuantity - associated_source: - type: str - m_annotations: - eln: - component: StringEditQuantity - incident_wavelength: - type: np.float64 - shape: ["*"] - unit: nanometer - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "nm" - focussing_probes: - section: - quantities: - data_correction: - type: bool - m_annotations: - eln: - component: BoolEditQuantity - type: - type: str - m_annotations: - eln: - component: StringEditQuantity - angular_spread: - type: np.float64 - unit: radian - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "rad" - rotating_element: - section: - quantities: - revolutions: - type: np.float64 - unit: radian / radian - m_annotations: - eln: - component: NumberEditQuantity - sample_stage: - section: - quantities: - stage_type: - type: str - m_annotations: - eln: - component: StringEditQuantity - device_information: - section: - quantities: - vendor: - type: str - m_annotations: - eln: - component: StringEditQuantity - model: - type: str - m_annotations: - eln: - component: StringEditQuantity - instrument_calibration_RC2: - section: - m_annotations: - eln: - overview: true - quantities: - calibration_status: - type: str - m_annotations: - eln: - component: StringEditQuantity - sample: - section: - m_annotations: - eln: - overview: true - quantities: - atom_types: - type: str - m_annotations: - eln: - component: StringEditQuantity - backside_roughness: - type: bool - m_annotations: - eln: - component: BoolEditQuantity - chemical_formula: - type: str - m_annotations: - eln: - component: StringEditQuantity - - layer_structure: - type: str - m_annotations: - eln: - component: StringEditQuantity - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - physical_form: - type: str - m_annotations: - eln: - component: StringEditQuantity - substrate: - type: str - m_annotations: - eln: - component: StringEditQuantity - sub_sections: - environment: - section: - m_annotations: - eln: - overview: true - quantities: - sample_medium: - type: str - m_annotations: - eln: - component: StringEditQuantity - history: - section: - m_annotations: - eln: - overview: true - sub_sections: - notes: - section: - m_annotations: - eln: - overview: true - quantities: - description: - type: str - m_annotations: - eln: - component: StringEditQuantity - Data: - section: - m_annotations: - eln: - overview: true - quantities: - data_software: - type: str - m_annotations: - eln: - component: StringEditQuantity - data_software/version: - type: str - m_annotations: - eln: - component: StringEditQuantity - data_software/@url: - type: str - m_annotations: - eln: - component: StringEditQuantity - data_identifier: - type: int - m_annotations: - eln: - component: NumberEditQuantity - data_type: - type: str - m_annotations: - eln: - component: StringEditQuantity - spectrum_type: - type: str - description: | - Type of the spectral values (x-axis of the data), - e.g. wavelength, energy etc. - m_annotations: - eln: - component: StringEditQuantity - spectrum_unit: - type: str - description: "Unit of the spectral values (x-axis of the data)" - m_annotations: - eln: - component: StringEditQuantity diff --git a/examples/data/ellips/eln_data.yaml b/examples/data/ellips/eln_data.yaml deleted file mode 100644 index a05ab242c5a54b191ed87824e5e4b6f5ecd5b541..0000000000000000000000000000000000000000 --- a/examples/data/ellips/eln_data.yaml +++ /dev/null @@ -1,77 +0,0 @@ -Data: - data_identifier: 1 - data_software: WVASE - data_software/@url: https://www.jawoollam.com/ellipsometry-software/wvase - data_software/version: '3.882' - data_type: Psi/Delta - spectrum_type: wavelength - spectrum_unit: angstrom -instrument: - detector: - count_time: - unit: s - value: 1.0 - detector_type: CCD - sample_stage: - stage_type: 'manual stage' - device_information: - model: 'RC2 (Vers. 0.0.1)' - vendor: J. A. Woollam Co. - ellipsometer_type: dual compensator - focussing_probes: - angular_spread: - unit: rad - value: 0.2 - data_correction: false - instrument_calibration_RC2: - calibration_status: 'no calibration' - light_source: - source_type: arc lamp - rotating_element: - revolutions: 50.0 - rotating_element_type: compensator (source side) - software_RC2: CompleteEASE - software_RC2/@url: https://www.jawoollam.com/ellipsometry-software/completeease - software_RC2/@version: '6.37' -sample: - atom_types: Si, O - backside_roughness: false - chemical_formula: SiO2 - environment: - sample_medium: air - history: - notes: - description: Commercially purchased sample - layer_structure: 2nm SiO2 on Si - physical_form: multi layer - name: 2nm SiO2 on Si - substrate: Si -user: - address: Zum Großen Windkanal 2, 12489 Berlin, Germany - affiliation: Humboldt-Universität zu Berlin - email: surname.name@physik.hu-berlin.de - name: Name Surname -colnames: -- type -- wavelength -- angle_of_incidence -- Psi -- Delta -- err.Psi -- err.Delta -definition: NXellipsometry -definition/@url: https://github.com/FAIRmat-NFDI/nexus_definitions/blob/fairmat/contributed_definitions/NXellipsometry.nxdl.xml -definition/@version: 0.0.2 -derived_parameter_type: depolarization -ellipsometry_experiment_type: NIR-Vis-UV spectroscopic ellipsometry -experiment_description: RC2 scan on 2nm SiO2 on Si in air -experiment_identifier: - identifier: exp-ID - is_persistent: 'false' -experiment_type: ellipsometry -filename: test-data.dat -plot_name: Psi and Delta -sep: \t -skip: 3 -start_time: '2022-01-27T03:35:00+00:00' -title: RC2 Ellipsometry of 2nm SiO2 on Si diff --git a/examples/data/ellips/test-data.dat b/examples/data/ellips/test-data.dat deleted file mode 100644 index 2118714531aaf3d24bab3123363e09962191c01e..0000000000000000000000000000000000000000 --- a/examples/data/ellips/test-data.dat +++ /dev/null @@ -1,9795 +0,0 @@ -2nm SiO2 on Si on RC2 -VASEmethod[EllipsometerType=4 , CompleteEASE=6.37, AcqTime=15.000, ZoneAve=1, Acq. Parameters=DEFAULT.parms,WinCorrected=1] -Angstroms -E 1930.000000 50.000000 40.014217 142.127655 0.008585 0.034774 -E 1940.000000 50.000000 40.026409 142.307449 0.007827 0.031627 -E 1950.000000 50.000000 40.031204 142.483231 0.007221 0.029106 -E 1960.000000 50.000000 40.045902 142.679901 0.006813 0.027399 -E 1970.000000 50.000000 40.065468 142.866608 0.006478 0.025995 -E 1980.000000 50.000000 40.077728 143.102463 0.006224 0.024925 -E 1990.000000 50.000000 40.080673 143.409317 0.006016 0.024045 -E 2000.000000 50.000000 40.082367 143.746017 0.005829 0.023258 -E 2010.000000 50.000000 40.072388 143.990952 0.005649 0.022496 -E 2020.000000 50.000000 40.073170 144.279099 0.005475 0.021767 -E 2030.000000 50.000000 40.069405 144.611435 0.005311 0.021084 -E 2040.000000 50.000000 40.066757 144.883820 0.005150 0.020417 -E 2050.000000 50.000000 40.061028 145.150055 0.004993 0.019760 -E 2060.000000 50.000000 40.055706 145.396118 0.004843 0.019128 -E 2070.000000 50.000000 40.036533 145.661514 0.004703 0.018531 -E 2080.000000 50.000000 40.017166 145.896454 0.004572 0.017967 -E 2090.000000 50.000000 40.025864 146.114670 0.004443 0.017414 -E 2100.000000 50.000000 40.028156 146.370560 0.004322 0.016892 -E 2110.000000 50.000000 40.012478 146.607407 0.004227 0.016464 -E 2120.000000 50.000000 40.007420 146.799438 0.004136 0.016055 -E 2130.000000 50.000000 40.005928 147.055832 0.004045 0.015653 -E 2140.000000 50.000000 40.001190 147.294281 0.003968 0.015308 -E 2150.000000 50.000000 39.999153 147.531891 0.003896 0.014983 -E 2160.000000 50.000000 39.998287 147.757156 0.003830 0.014690 -E 2170.000000 50.000000 39.997860 147.958969 0.003769 0.014416 -E 2180.000000 50.000000 40.001450 148.183533 0.003709 0.014154 -E 2190.000000 50.000000 39.995445 148.426010 0.003648 0.013888 -E 2200.000000 50.000000 39.998291 148.655228 0.003589 0.013635 -E 2210.000000 50.000000 39.994427 148.901932 0.003533 0.013393 -E 2220.000000 50.000000 39.996326 149.173447 0.003476 0.013150 -E 2230.000000 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40.230507 154.022125 0.002803 0.010232 -E 2550.000000 50.000000 40.291935 154.220810 0.002811 0.010253 -E 2560.000000 50.000000 40.348503 154.457199 0.002821 0.010285 -E 2570.000000 50.000000 40.409046 154.663589 0.002832 0.010321 -E 2580.000000 50.000000 40.468143 154.894424 0.002846 0.010363 -E 2590.000000 50.000000 40.519966 155.147614 0.002861 0.010413 -E 2600.000000 50.000000 40.567379 155.406998 0.002880 0.010475 -E 2610.000000 50.000000 40.617954 155.660889 0.002901 0.010543 -E 2620.000000 50.000000 40.666866 155.911163 0.002922 0.010612 -E 2630.000000 50.000000 40.725704 156.188797 0.002943 0.010685 -E 2640.000000 50.000000 40.780777 156.469666 0.002967 0.010766 -E 2650.000000 50.000000 40.836395 156.748627 0.002995 0.010861 -E 2660.000000 50.000000 40.883255 157.057495 0.003026 0.010967 -E 2670.000000 50.000000 40.922371 157.383133 0.003058 0.011076 -E 2680.000000 50.000000 40.966640 157.706467 0.003089 0.011183 -E 2690.000000 50.000000 40.998135 158.048111 0.003121 0.011288 -E 2700.000000 50.000000 41.032158 158.406967 0.003152 0.011395 -E 2710.000000 50.000000 41.058334 158.775909 0.003188 0.011518 -E 2720.000000 50.000000 41.071541 159.117783 0.003224 0.011640 -E 2730.000000 50.000000 41.081215 159.480453 0.003257 0.011751 -E 2740.000000 50.000000 41.071716 159.856735 0.003293 0.011870 -E 2750.000000 50.000000 41.051399 160.225784 0.003328 0.011986 -E 2760.000000 50.000000 41.031219 160.599701 0.003365 0.012111 -E 2770.000000 50.000000 40.996609 160.953598 0.003414 0.012274 -E 2780.000000 50.000000 40.965870 161.285217 0.003444 0.012370 -E 2790.000000 50.000000 40.932110 161.638748 0.003470 0.012452 -E 2800.000000 50.000000 40.886234 161.993454 0.003500 0.012548 -E 2810.000000 50.000000 40.836842 162.321747 0.003534 0.012659 -E 2820.000000 50.000000 40.789928 162.643646 0.003571 0.012779 -E 2830.000000 50.000000 40.746315 162.951172 0.003610 0.012905 -E 2840.000000 50.000000 40.697300 163.257889 0.003643 0.013011 -E 2850.000000 50.000000 40.641205 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70.000000 -0.217532 0.147289 -dPolE 16925.000000 70.000000 -0.622895 0.173056 -dPolE 16950.000000 70.000000 -0.393209 0.199934 -dPolE 16975.000000 70.000000 -0.096587 0.228777 -dPolE 17000.000000 70.000000 0.152324 0.260383 \ No newline at end of file diff --git a/examples/data/em/README.md b/examples/data/em/README.md deleted file mode 100644 index afec1f7dbcc28fda65cbbe2234af43136acb813a..0000000000000000000000000000000000000000 --- a/examples/data/em/README.md +++ /dev/null @@ -1,54 +0,0 @@ -# Tutorial for parsing data from electron microscopy - -## Scope -This example combines a set of configured components of NOMAD to collect -metadata specific for electron microscopy and combine these with data from -different domain-specific file formats. The example shows how functionalities -of a NOMAD electronic lab notebook (ELN) template instance that is customized -for electron microscopy, the `pynxtools-em` plugin of the `pynxtools` NeXus parser, -the `NXem` NeXus data schema, and several NOMAD core functionalities work together -to create electron-microscopy-domain-specific NOMAD entries with respective -default plots for `h5web`. - -## Getting started -1. Click the respective button to execute the example. -2. Wait for NOMAD to instantiate the example for you. -3. Check that you are in the `Uploads` section (menu bar). -4. Select the generated upload. -5. Explore its content by clicking on the arrow keys (to the right side of a file). -6. Modify the input file in the NOMAD ELN to match your dataset. -7. Click `save` to trigger a reprocessing of your upload. -8. Explore its content via e.g. the preview or via the `Entries` - (select from the menu bar). - -## Which input is supported by this example? -Please consult the [reference section of the pynxtools-em plugin](https://fairmat-nfdi.github.io/pynxtools-em/) to learn which file formats the plugin currently supports. - -## Which data artefacts should I expect to find? -This example upload contains the following entries: -- A schema in NOMAD's *archive.yaml* format: *nxem.schema.archive.yaml* -- A schema instance file as used and generated by NOMAD *em.archive.json*. - For educational purposes this file is filled with values but it is the - user's responsibility to check that these metadata match with their dataset. -- Another schema instance file *eln_data.yaml*. This file contains a plain - view of all entered/modified quantities including their units. This file is - updated with clicking the `save` button. This file should not be edited - manually. Instead, edit the schema instance using the NOMAD GUI. -- Another schema instance file *em.oasis.specific.yaml*. This file contains - metadata that for specific local NOMAD OASIS installations should become - overwritten to reduce the complexity of ELN templates. - -## Which data schema is used? -The ELN template is configured such that its terminology matches with the [NXem](https://fairmat-nfdi.github.io/nexus_definitions/classes/contributed_definitions/NXem.html#nxem) NeXus application definition. - -## Acknowledgements -[This example comes with real world datasets contributed by the international atom probe community.](https://zenodo.org/records/7986279) - -## Where to raise questions, comments, and suggestions? -You are very welcome to approach us with all sorts of questions and feature requests. -For atom-probe-domain-specific requests [Markus Kühbach](https://www.fairmat-nfdi.eu/fairmat/about-fairmat/team-fairmat) -is the respective contact person within FAIRmat. Feel free and [create a GitHub issue](https://github.com/FAIRmat-NFDI/pynxtools-em) to point us to specific questions, experiences, or problems. - -## Where to go from now? -Please consult the documentation of the domain-specific examples for electron microscopy in the NOMAD documentation -to learn how you can process your data further using NOMAD and the Nomad Remote Tools Hub (NORTH). diff --git a/examples/data/em/downloads.archive.yaml b/examples/data/em/downloads.archive.yaml deleted file mode 100644 index 82ee820de346c56c6e72c688e09b89e3ffb85b78..0000000000000000000000000000000000000000 --- a/examples/data/em/downloads.archive.yaml +++ /dev/null @@ -1,8 +0,0 @@ -data: - m_def: nomad.datamodel.metainfo.downloads.Downloads - mainfiles: - - em.archive.json - downloads: - - url: https://zenodo.org/records/11208725/files/in_ga_n_nanowires_eds_examples.edaxh5.zip?download=1 - output: in_ga_n_nanowires_eds_examples.edaxh5.zip - extract: true diff --git a/examples/data/em/eln_data.yaml b/examples/data/em/eln_data.yaml deleted file mode 100644 index e3d9018162c5b7a2e8ab9819290243026d816db3..0000000000000000000000000000000000000000 --- a/examples/data/em/eln_data.yaml +++ /dev/null @@ -1,19 +0,0 @@ -entry: - experiment_alias: test - start_time: "2024-05-08T12:56:00+00:00" - end_time: "2024-05-08T12:56:00+00:00" - experiment_description: "<p>Normal</p>\n<p><strong>Bold</strong></p>\n<p><em>Italics</em></p>" -sample: - method: experiment - name: test - atom_types: In, Ga, N - preparation_date: "2024-05-08T13:06:00+00:00" - thickness: - value: 100.0 - unit: m -user: -- name: JonasL - orcid: "0000" -- name: AidanC -- name: MarkusK -- {} diff --git a/examples/data/em/em.archive.json b/examples/data/em/em.archive.json deleted file mode 100644 index c33b06679ad77bd0139247a5a4bb86f60913aea3..0000000000000000000000000000000000000000 --- a/examples/data/em/em.archive.json +++ /dev/null @@ -1 +0,0 @@ -{"data":{"m_def":"../upload/raw/nxem.schema.archive.yaml#/definitions/section_definitions/0","reader":"em","nxdl":"NXem","input_files":["InGaN_nanowires_spectra.edaxh5","eln_data.yaml","em.oasis.specific.yaml"],"output":"em.nxs","entry":{"experiment_alias":"test","start_time":"2024-05-08T12:56:00+00:00","end_time":"2024-05-08T12:56:00+00:00","experiment_description":"<p>Normal</p>\n<p><strong>Bold</strong></p>\n<p><em>Italics</em></p>"},"sample":{"method":"experiment","name":"test","atom_types":"In, Ga, N","preparation_date":"2024-05-08T13:06:00+00:00","thickness":100.0},"user":[{"name":"JonasL","orcid":"0000"},{"name":"AidanC"},{"name":"MarkusK"},{}]}} \ No newline at end of file diff --git a/examples/data/em/em.oasis.specific.yaml b/examples/data/em/em.oasis.specific.yaml deleted file mode 100644 index 193424b03224349f60f4da96f855eda5d836e062..0000000000000000000000000000000000000000 --- a/examples/data/em/em.oasis.specific.yaml +++ /dev/null @@ -1,11 +0,0 @@ -coordinate_system_set: -- alias: Following the idea of McStas that the z-axis points along the beam, electron microscopy as a beam line to study electron/matter interaction. - type: cartesian - handedness: right_handed - xaxis_direction: Direction 1 that is perpendicular to the z_direction for a right_handed cartesian - xaxis_alias: x-axis - yaxis_direction: Direction 2 that is perpendicular to the xaxis_direction and the z_direction for a right_handed cartesian - yaxis_alias: y-axis - zaxis_direction: Direction of an electron travelling hypothetically exactly along the optical axis towards the specimen - zaxis_alias: Ideal beam direction - origin: E.g. a characteristic point along electron-optical setup such as the point where the probe exits what is considered as the gun (source). diff --git a/examples/data/em/nxem.schema.archive.yaml b/examples/data/em/nxem.schema.archive.yaml deleted file mode 100644 index bb5685e762fe284a17c276e91c0d6fb3170b069d..0000000000000000000000000000000000000000 --- a/examples/data/em/nxem.schema.archive.yaml +++ /dev/null @@ -1,190 +0,0 @@ -# https://fairmat-nfdi.github.io/nexus_definitions/classes/contributed_definitions/NXem.html#nxem -# pynxtools-em implements a multi-format-capable reader whose design strategy is to work towards -# that injection of metadata via an ELN should be reduced to the minimum amount of work possible -# as proprietary file formats typically include already a substantial amount of contextualization of the -# microscope session and thus there should not be a need that users have to enter these pieces -# of information again -# the em reader accepts customizable yaml documents that can be used to inject metadata -# that are specific to a microscope also to reduce the pieces of information which users need -# to enter into the ELN -# many electron microscopy labs have ELN solutions running the data inputted into these -# should be parsed rather directly to the em reader rather than by reengineering a NOMAD OASIS -# ELN template like the one here -definitions: - name: 'em' - sections: - ElectronMicroscopy: - base_sections: - - 'pynxtools.nomad.dataconverter.NexusDataConverter' - - 'nomad.datamodel.data.EntryData' - m_annotations: - template: - reader: em - nxdl: NXem.nxdl - eln: - hide: [] - sub_sections: - entry: - section: - description: | - Generic details about an experiment. - m_annotations: - eln: - overview: true - quantities: - experiment_alias: - type: str - description: | - Either an identifier or an alias that is human-friendly - so that scientists find that experiment again. - m_annotations: - eln: - component: StringEditQuantity - start_time: - type: Datetime - description: | - ISO 8601 time code with local time zone offset to UTC - when the microscope session started. - m_annotations: - eln: - component: DateTimeEditQuantity - end_time: - type: Datetime - description: | - ISO 8601 time code with local time zone offset to UTC - when the microscope session ended. - m_annotations: - eln: - component: DateTimeEditQuantity - experiment_description: - type: str - description: | - Free text details about the experiment - m_annotations: - eln: - component: RichTextEditQuantity - - sample: - section: - description: | - Details about the sample and its immediate environment. - m_annotations: - eln: - overview: true - quantities: - method: - type: - type_kind: Enum - type_data: - - experiment - - simulation - m_annotations: - eln: - component: RadioEnumEditQuantity - name: - type: str - description: | - An alias used to refer to the specimen to please readability for humans. - m_annotations: - eln: - component: StringEditQuantity - preparation_date: - type: Datetime - description: | - ISO 8601 time code with local time zone offset to UTC information when - the measured specimen surface was last actively prepared before - loading the sample into the microscope. - m_annotations: - eln: - component: DateTimeEditQuantity - atom_types: - type: str - description: | - List of comma-separated elements from the periodic - table that are contained in the sample. - m_annotations: - eln: - component: StringEditQuantity - thickness: - type: np.float64 - unit: micrometer - description: | - (Measured) sample thickness. The information is recorded to qualify - if the beam used was likely able to shine through the specimen. - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: micrometer - minValue: 0.0 - description: - type: str - description: | - Discouraged free-text field which is currently used to learn about - additional metadata that users may wish to document. - m_annotations: - eln: - component: RichTextEditQuantity - - user: - repeats: true - section: - description: | - Contact information and eventually details of at least one - person who was involved in taking the microscope session. - m_annotations: - eln: - overview: true - quantities: - name: - type: str - description: | - Given (first) name and surname of the user. - m_annotations: - eln: - component: StringEditQuantity - email: - type: str - description: | - Email address of the user when the experiment was performed. - m_annotations: - eln: - component: StringEditQuantity - affiliation: - type: str - description: | - Name of the affiliation the user was affiliated with - when the experiment was performed. - m_annotations: - eln: - component: StringEditQuantity - address: - type: str - description: | - Postal address of the affiliation when the - experiment was performed. - m_annotations: - eln: - component: StringEditQuantity - orcid: - type: str - description: | - Open Researcher and Contributor ID (ORCID) of - the user when the experiment was performed. - m_annotations: - eln: - component: StringEditQuantity - telephone_number: - type: str - description: | - (Business) (tele)phone number of the user - when the experiment was performed. - m_annotations: - eln: - component: StringEditQuantity - role: - type: str - description: | - Role of the user when the experiment was performed. - m_annotations: - eln: - component: StringEditQuantity diff --git a/examples/data/iv_temp/IV_temp.archive.json b/examples/data/iv_temp/IV_temp.archive.json deleted file mode 100644 index 912c4dc1e310307596c5f1963929162df2b70495..0000000000000000000000000000000000000000 --- a/examples/data/iv_temp/IV_temp.archive.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "data": { - "m_def": "../upload/raw/IV_temp.schema.archive.yaml#/definitions/section_definitions/0", - "reader": "json_map", - "nxdl": "NXiv_temp", - "input_files": [ - "IV_temp.mapping.json", - "IV_temp.pickle" - ], - "output": "IV_temp.nxs" - }, - "m_ref_archives": {} -} diff --git a/examples/data/iv_temp/IV_temp.ipynb b/examples/data/iv_temp/IV_temp.ipynb deleted file mode 100644 index 56d4aaa97dabbf3445719e63de22947dd683a2f0..0000000000000000000000000000000000000000 --- a/examples/data/iv_temp/IV_temp.ipynb +++ /dev/null @@ -1,196 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "id": "b3a07ad5", - "metadata": {}, - "source": [ - "## Install missing packages" - ] - }, - { - "cell_type": "code", - "execution_count": 1, - "id": "65a32250-cfcb-4179-bfaa-1a9e3a08fc16", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Collecting lmfit\n", - " Downloading lmfit-1.0.3.tar.gz (292 kB)\n", - "\u001b[2K \u001b[90mâ”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”\u001b[0m \u001b[32m292.5/292.5 KB\u001b[0m \u001b[31m3.2 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0ma \u001b[36m0:00:01\u001b[0m\n", - "\u001b[?25h Preparing metadata (setup.py) ... \u001b[?25ldone\n", - "\u001b[?25hCollecting asteval>=0.9.22\n", - " Downloading asteval-0.9.27-py3-none-any.whl (17 kB)\n", - "Requirement already satisfied: numpy>=1.18 in /opt/conda/lib/python3.9/site-packages (from lmfit) (1.21.5)\n", - "Requirement already satisfied: scipy>=1.4 in /opt/conda/lib/python3.9/site-packages (from lmfit) (1.8.0)\n", - "Collecting uncertainties>=3.0.1\n", - " Downloading uncertainties-3.1.7-py2.py3-none-any.whl (98 kB)\n", - "\u001b[2K \u001b[90mâ”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”â”\u001b[0m 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wheel for future: filename=future-0.18.2-py3-none-any.whl size=491070 sha256=319fae78dac9c677828bfca92d897fe1f74448d40f8758e739c3dc9331030a6c\n", - " Stored in directory: /home/jovyan/.cache/pip/wheels/2f/a0/d3/4030d9f80e6b3be787f19fc911b8e7aa462986a40ab1e4bb94\n", - "Successfully built lmfit future\n", - "Installing collected packages: future, asteval, uncertainties, lmfit\n", - "Successfully installed asteval-0.9.27 future-0.18.2 lmfit-1.0.3 uncertainties-3.1.7\n", - "Note: you may need to restart the kernel to use updated packages.\n" - ] - } - ], - "source": [ - "pip install lmfit" - ] - }, - { - "cell_type": "code", - "execution_count": 1, - "id": "146542b7", - "metadata": {}, - "outputs": [], - "source": [ - "import os\n", - "import h5py\n", - "import numpy as np\n", - "import matplotlib.pyplot as plt\n", - "import lmfit" - ] - }, - { - "cell_type": "markdown", - "id": "c5bc22d2", - "metadata": {}, - "source": [ - "## Read Nexus file" - ] - }, - { - "cell_type": "code", - "execution_count": 5, - "id": "c2032ddb-397a-4f9c-a27c-be63cd94cf16", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "<HDF5 dataset \"current\": shape (44,), type \"<f8\">\n" - ] - } - ], - "source": [ - "file = h5py.File(os.getcwd() + \"/IV_temp.nxs\")\n", - "temperatures = file['/entry/data/temperature']\n", - "voltages = file['/entry/data/voltage']\n", - "currents = file['/entry/data/current']\n", - "voltages = np.array(voltages).flatten()" - ] - }, - { - "cell_type": "markdown", - "id": "2660d39d", - "metadata": {}, - "source": [ - "## Run a simple fitting and calculate the resistance" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "id": "9c3e4f07-0aeb-483c-a571-c3361f11003c", - "metadata": {}, - "outputs": [ - { - "data": { - "image/png": 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1BSYpoKZp2uNMkpK4OW8eoVOmogoVwuHbb7Hr3CnbQRNhsWFMPDiRVRdWYWNpQ3RiNP08+913kLgXHSg0TdPyWdyZMwR/MZS4U6co2voZyg4fjmWZMlmWTzQksuj0IqYfnU58cjwdXDqw69ou3vZ6m6Vnl1LPoV6uBgsdKDRN0/KJIT6esBkzCJ89B/PixXGcNIlibdtku82+4H2M3juaC7cv0MixER2cOzDhwATT7Sa/cn4M2jqICc0m5FqwyPcnszVN0wqimEOHudSpM+Ezf8KuY0cqr/472yBxPfo6g7YO4o1/3yAuOY7JLSYzo9UMwuLC0gUFPwc/JjSbwInwE7nWVn1FoWma9ggZoqO58eMkIhYswMKhHBV+/hnbJo2zLJ+QnMD8U/OZdWwWBjHwrs+79HHvg7WFNQB9Pfpm2MbPwU/fetI0TXsSRe3YyfUvvyQxOJgSPXtSeuBAzG1tsiy/49oOxu4by5XIK7Ss0JLBfoNxtL0ryfaOH8GxNrg0/W/ZpW1w7RA0/ihX2q1vPT0CeZFmfOXKlXh5eeHj44Ovry87duwwrbvfNOF3y2r7ZcuW4e7ujpmZGXcPPz527JgpPbinp2eG2dief/55PDw8TO8HDhxoOgdVq1alePHi6cpHRkbi6OjIgAEDTMs2btxI7dq18fHxoXHjxvj7+wPGVB2dOnXCy8sLPz8/Tpz475I7q2NJm1fL2dkZHx8fwJgWvU+fPnh6euLt7c2WLVtM26SmRHF3d+edd94hOTkZgCtXrtCqVSu8vLxo3ry5KUHj3XSa8YIr+fZtgj7/gqtvvokqVIhKC36j3PBhWQaJwDuBfLDpA/pv6A/AjGdmMKnlpIxBAoxBYtnrcGEzhJ4zBollrxuX55asHrB4kl8PncJj+0SRi1vTL7u41bj8IeXWA3d37twxPfB19OhRU3qJB0kTnlZ22586dUrOnDljStGRKjExUTw9PeXIkSMiYnwwLynNw0F//vmn9OjRI8tU5JMnT5Y+ffqkW/bBBx9Ijx495L333jMtc3NzM32O06ZNk9dee01EjE+Mjxw5UkRETp8+LS1btrznsaT18ccfy1dffSUiIlOnTpXXX39dRIxPb9euXduUguT27dsiYkyp0LlzZ1m0aJGIiHTp0kXmzZsnIiIbN26UV199NdPj1GnGC6bb//wjZxs3llM13SXk+x8kOeWhz8zEJsbKtMPTpPb82lJ3QV2ZfWy2xCfFZ78Dg0Fk81iRkcVFvi0vMtY54++vHOBxTjP+WEqN0Je2Gd/nRYR+SLa2tqbx1dHR0aafHzZNeHbb16hRg2rVqmXY5t9//8XLywtvb28A7O3tMTc3ByAqKooffviBYcOGZXksdyf5O3jwICEhIaZMr6mySk1+6tQpWrVqBUD16tW5fPkyISEh2R5LKhFh6dKlpv2nratMmTIUL17cdPWUmq02KSmJhIQE0zlPu02LFi0y7CMtnWb86XX33NVJoaFcfrUX1z74EIvSpXFZtpQyHw/ErFChDNuKCBsDNvLiyheZcXQGrSq2YtWLq3jD8w2szK2y3umV3TCnDWwZDYVLQEIU+L6R/jZULtCBIjMuTaHrPGNw2PSt8d+u83L95N/tftOML1++nOrVq/Pss88yd+5c4MHThKfKbvusnDt3DqUUbdu2pXbt2nz33XemdcOHD+eTTz6hSJEimW575coVLl26RMuWLQEwGAx88sknjB8/PkPZ2bNn06FDB5ycnPjtt9/47LPPAPD29uavv4xZ6vft28eVK1cIDAzM0bFs376dsmXLmubA8Pb2ZuXKlSQlJXHp0iUOHjyYLk1727ZtKVOmDEWLFqVLly6mbVLns1i+fDl37twhPDw8Q/t1mvGnW+rc1VG793Drr+VcaNee2AMHsOvSBZclS7CuWTPT7S7dvkT/Df35aPNHFLYozNy2c/mu2XeUsymX9c5unIFFPeCXdnD7KjR8H0Sg6WA4OPe/P3Jzie7MzopLU2Nk3vad8eTncZAA0k37mROdOnWiU6dObNu2jeHDh7NhwwZjAq+73E867AfZPikpiR07drB//36KFClCq1atqFOnDvb29vj7+zNx4kQuX76c6baLFy+mS5cupiuQ6dOn06FDh3S/4FNNnDiRtWvXUq9ePcaPH8/HH3/M7Nmz+eyzz/jwww/x8fHB09OTWrVqYWFhkaNjuftqpm/fvpw+fRpfX18qVapEw4YNTWnaAf755x/i4uJ45ZVX2LRpE61bt2bChAkMGDCAefPm0bRpUxwdHdNtkyptmvFJkyZle061J49N/XqU/eILrr71FiQlgYUFDmPGULzTi5mWj0mM4adjPzH/1Hysza0ZXHcw3at3x9LMMuudRAbB5tFw5HewsoVWI6CcByx/B17+1fh7yqVJrv9xqwNFVi5tgwNzjEHiwBzjyX8EVxRnz57NsPzjjz/Odk6Kpk2bcuHCBcLCwnByckr3F3BgYKDpFk3ZsmUJDg7GwcGB4OBgymTy5Gd222fFycmJZs2amWav69ChA4cOHcLW1paDBw/i7OxMUlISN27coHnz5uk6iBcvXsy0adNM73fv3s327duZPn06UVFRJCQkYGtryyeffMLRo0epV6+e6Vy1a9cOMN4S+uWXXwBjoHNxccHFxYWYmJhsjyUpKYm//vqLgwcPmpZZWFgwceJE0/uGDRuarjZSWVtb8/zzz7Ny5Upat25N+fLlTVc0UVFR/Pnnn9jZZZwN0czMjKVLl/LMM88wevRovvjii2zPq/bkEIOBiN8XcmPiRJRSCGD/1puZBgkR4Z/L/zD+wHhuxNzg+crPM7DOQEoVzmbOm9hbsHMS7JkBkgz1+kPTQVCkpHHUU9qgkHpH5Nqh3PudlVXnxZP8eujO7ItbRca5/NchdPf7h5Bbndnnz583dWYfPHhQypcvLwaD4YHShKeV3fap7u7MvnnzptSqVSvdPN2rV69Ot01m81+cOXNGKlWqlGnmVhFjWvLUzuzExESxt7c3zb0xe/Zs6dy5s4iIRERESHy8scNv1qxZ0qtXrxwdy7p166Rp06bp9hkdHS1RUVEiIvLvv/9KkyZNRMQ4eCA1225iYqK8/PLLMmXKFBERCQ0NNXV4f/HFFzJ8+PBMj0enGX86xV24IJd69JRT1arLxS5d5UxdP7kxaVKmc1efu3lO+vyvj3jM85Cuq7rK4ZDD2VeeGCeya6rI2EoiI+xE/nxL5ObldEVyK9s1j2uacWAucAM4kcX65sBt/pvY6Muc1FsQRj2NHTtWatasKd7e3lK/fn3Zvn27ad39pgnPaZrxv/76SxwdHcXKykrKlCmTboKj3377TWrWrCnu7u6ZBqDMAsWIESNkyJAhWR5j2kCRun8PDw/x8vKSZs2ayYULF0TEONlSlSpVpFq1atKpUyfT/BvZHYuIcf6IGTNmZGhn1apVpXr16tKqVSu5fNn4n/L69evi6+srnp6eUrNmTRkwYIAkJiaKiMiyZcukSpUq4ubmJm+88YYplfnddJrxp4shIUFCZ8yU0x6ectavnoRM+F7O1KtvCg5Ru/eYgkVkfKSM3TtWvH/1loYLG8qSM0skKTnztOEiIpKcLHJkscgPHiIjionMf1Ek6GimRdPOl2MwGB54/pzsAkW+phlXSjUFooD5IuKRyfrmwCAR6Xg/9eo049rTSH+HHx+xJ08SPGw48adPU7RdO8oNG8rtFSuw9vBMNy1p1J7dHNqyjOEuB4mIi6BL1S68X+t9SliXyLxiEbiwEdaPhJDjUM4LWn8NlVtk2541x4P4eMlRyhYrxJ24JKa9Uvu+p29+bNOMi8g2pZRzfrZB0zQtpwxxcYRNm0743LmYlyyB45TJFGvdGoCV9c3wsFekJs44FX6KL66P44LDBbxsvZjeajrupdyzrjzoMKwfAZe2QvFK8NIccO8MZlkPTr1+O46ZWy+waF8ACckGAm7G8m4z1/sOEvfyJHRmN1BKHQWCMF5dnMyskFKqH9APoGLFio+weZqmFQQxBw8SPHQYCZcvY9flJcp++inmaQYteNh7MGjrIEY2GMnOoJ0sO7cMgD7uffiozkeYqSx+4d+8BJtGwYk/oHBJaDcWfPuCRcbnLVIF3YplxpYLLNl/FYMIjd1KcTjgFq81qMSCvQE0rlo6V4PF4x4oDgGVRCRKKdUBWAG4ZVZQRGYBs8B46+mRtVDTtKdaclQ0oT/8QMTChVg6OlJx7hxsGjbMUK5O2Tp0dO3IR1s+AsDK3IoJTSfQvGLzzCuODoNt42H/HDCzgCaDoNEHYJ1xxFyqwIgYpm+5wLIDxtF8XepUoJ5LCb5efZoZrxpvN9WvbM+AhYeZ2rNWrgWLxzpQiEhkmp/XKqWmK6VKiUhYfrZL07SCIWrbNoJHjCTp+nVKvtab0h9+iFkmD48euXGE0XtHc/rmaRxsHAiODuZ199czDxIJ0bB7unG4a2IM1O4FzT6DYg5ZtiMgPIbpW/z542AgZkrRrW4F3mlWGacSRZi59UK6oNCwcimm9qzFscDbBSNQKKXKASEiIkopP4xPkmd85FXTNC0XJUVEcGPsWG6vXIVV5cpUWvg7RWrVylAuPDacHw/9yAr/FZQpXIZ+nv1YenapaaY5v3Jp0n0nJ8Hh+bBlLESFQPWOxgfmSlfNsh2Xw6KZttmfvw5fw9xM8Uq9irzTvDIOdoVNZd5pljEVTMPKpZ6eW09KqUUYh8CWUkoFAiMASwARmQl0AforpZKAWKC75OcwLU3Tnmoiwp1//uH6N6NIvn2bUu/2x/6ddzCzSp9vKcmQxJKzS5h2eBqxSbH08ehDnTJ1GL5zeCYzzY3H79YN2PAVhJ+HCvXh5d+gYr0sWgEXQ6OYusmfFUeuYWluRu8GlXinWWXKFrPO61OQuazGzT7Jr4d+jiKXhYWFibe3t3h7e0vZsmWlfPnypvepD4rdrxUrVoinp6d4e3tLnTp10j1HsW7dOqlatapUrlzZ9ICdiPG5hbT7XrNmTaZ1Z7X9oEGDpFq1auLp6SkvvviiREREiIjxwbTatWuLh4eH1K5dWzZu3Gja5sCBA+Lh4SGVK1eW999/P93DdUuWLJEaNWpIzZo1pUePHunacPv2bSlfvny65yg2bNggtWrVEm9vb2nUqJGcP39eREQWLFggnp6e4unpKQ0aNDBlsRUR+eGHH0zPd3Tv3l1iY2OzPZZUV65cERsbm0yfeXnuuefSPRPy0Ucfmc6pm5ub2NnZiYjIpk2bTMu9vb2lUKFCsnz58gz1vfbaa7Js2TIRMT6M5+PjI3Pnzs1QTj9HkbcSrodIwHvvGR+c6/ySxJ45k2m5fcH7pNPKTuIxz0Pe+uctuXDL+DzPnFV9ZO+hn9OV3btxqMyZ7m58FmKKr8jp1cZsr1k4HxIpHyw6JC6frZZqw9bKqNUnJSQyNvcOMhs8rg/c5dXrYQPFnONzZG/Q3nTL9gbtlTnH5+S4jqzkZ5rxnOw7u+3/+ecf00NmgwcPNqUpP3TokFy7dk1ERI4fPy7ly5c31Ve3bl3ZtWuXGAwGadeunaxdu1ZERM6dOyc+Pj6mh+NCQkLSteN+0ozv3LnTVM/atWvFz89PREQCAwPF2dlZYmJiRESka9eu8ssvv2R7LKk6d+4sXbp0yXC+HiRluogxAJQoUUKio6MzrEsNFLdu3RJfX1+ZPn16pnXrQJE3DAaDRCxbJmd868ppL28Jmz1bDCnfjbSuR12XT7d+Kh7zPKT1stay/vL69FkF0mZwCDktMru1MUCMdRY5ME8kKWOdqc4ER8p7vx8U589WS43h62T02lMSeifrdOR5IbtAobPHZiJ1mNu+4H2AcTLzQVsH4WGf4ZnAfPMgacZzIrvt27RpY0p2V79+fdMEPbVq1TLlUHJ3dycuLo74+HiCg4OJjIykQYMGKKXo3bu3KbX5zz//zHvvvUeJEsYHj9LmnbrfNOMNGzY01ZO2XWDM5xQbG0tSUhIxMTGmbbI6FoAVK1bg6uqKu3v6Me8PkjI91R9//EH79u2zzKIbFRVF+/bt6dmzJ/3798+yfi13JVy9SkDfvgQPG451tWq4rlyB/RtvoNIkdUxMTmTuibk8t+I5Nl7ZyNteb7PyxZU8U+mZ9EkmXZpCh+9hQReYXh+u7oNavWDgSajzGphnvNN/OjiS/gsO0vbHbWw+c4P+zSqzY0hLPm9fg1K2WQ+PfdQe687s/JI6OfmgrYN4udrLLD27NN3k5XnlfpMCLl++nM8//5wbN26wZs0aIPM04Xv3/pcjf+rUqcyfPx9fX1++//570y/YVPfaPtXcuXPp1q1bhuV//vkntWrVolChQly7dg0nJ6d0daWm+T537hwAjRo1Ijk5mZEjR9KuXTtTmvHffvuNjRs3pqs7Nc144cKFKVasGHv27Mmw/zlz5tC+fXsAHB0dGTRoEBUrVqRw4cK0adMmQ/C5+1iio6MZN24c69evZ8KECenK3W/K9LQWL17Mxx9/nOl2YPyM33zzTQYOHJhlGS33SHIyEQsWcOPHSSgzM8qNHEHxl19G3fVw266gXYzZO4bLkZdp7tScwXUHU6FYxszGxqR9PxqT9hkSAYEGA6Dtt5nu/8S120zeeJ5/T4VQtJAFH7SsQt/GLhQvks3cE/lIX1Fkwc/Bj5ervcxPx37i5Wov53mQAGOa8SNHjmR4ZZU5tlOnTpw5c4YVK1YwfPhwIPs04f379+fChQscOXIEBwcHPvnkkwxls9s+1bfffouFhQWvvPJKuuUnT55kyJAh/PTTT/esKykpifPnz7NlyxYWLVrEm2++ya1bt3KUZjwwMJA+ffpk+MW7efNm5syZw7hx4wDjFKkrV67k0qVLBAUFER0dzYIFC7I9lhEjRjBw4MB005YCHDlyBH9/fzp16pShXanuTpmeKjg4mOPHj9O2bdsst23ZsiUrV67MdI4QLXfF+/tzpecrhIwZi42fH66r/6ZE9+7pgkRQVBADNw/k7fVvkyzJTGs1jSmtpmQMEknxsHsaTPaBHROhYn0oVMyYdfroogzzQhwLvMWbv+6n45Qd7LkYzkfPuLFjSEs+blPtsQ0SoK8osrQveF/Ww9zyyKNIM57qrbfeomPHjCm07pVm/Ndff2X16tVs3LgxXQAJDAykU6dOzJ8/3zRzm5OTU7pbOmnrcnJyon79+lhaWuLi4kK1atU4f/78A6UZB+Oc3W+++Sbr1q3D3t4egA0bNuDi4kLp0qUB6Ny5M7t27eLVV1/N8lj27t3LH3/8weDBg7l16xZmZmZYW1tjbm5+3ynTUy1dupROnTphaZn1PAPdu3encePGdOjQgc2bN1O0aNEsy2oPRhISCJs9m/AZMzGzsaH8+PEU6/hsuu9xfHI8v5z4hTnH5wDwQa0P6O3em0Lmd90GMhjg+DLjE9W3A6ByS6jxPGz6Brr9lmFeiMPmnkzeeJ7NZ0OxK2zJJ62r8lojZ4pZZzP3xOMkq86LJ/n1sJ3Ze4P2SpNFTUwd2ne/fxj5mWY8NU22iHE0ULdu3TLUm93269atkxo1asiNGzfSbRMRESFeXl7yxx9/ZKjP19dXdu/eberMTh1ptW7dOundu7eIGNN0Ozk5SVhYWLptc5pm/MqVK1K5cmXZuXNnuu337NkjNWvWlOjoaDEYDNK7d2+ZPHlytseSVlaf1f2mTK9Xr55s2rQpy/2kHfU0ePBgadWqVaaj4XRn9oOLOXZMLjz3vJyqVl0CB34siSmZk9PaHLBZ2v3RTjzmecjAzQMl6E5QxooMBpHz60WmNzJ2VM9oLOJv/Gx3/zpMju9Yla74ur+XyMxv35dKQ1aLz1f/yLTN5yUyNiFPjvFhkU1ntr6iyMSJ8BPp+iRS+yxOhJ94JLegcuLPP/9k/vz5WFpaUrhwYZYsWYJSCgsLC6ZOnUrbtm1JTk6mb9++pk7ZwYMHc+TIEZRSODs7m24RBQUF8eabb7J27dpstx8wYADx8fG0TkmCVr9+fWbOnMnUqVPx9/fnm2++4ZtvvgGM82iXKVOGGTNm8PrrrxMbG0v79u1N/Qdt27bl33//pWbNmpibmzN+/HjTlUBmLCws+Pnnn3nppZcwMzOjRIkSpulfv/76a8LDw3n33XdNZQ8cOEC9evXo0qULtWvXxsLCglq1atGvX79sj+VBLVq0iO7du2e4TXf58mWuXr1Ks2bNclTPuHHj6NOnD7169WLRokWYZZMQTssofPbsdBlcDbGxBH0xlDv/+x8WpUvjNH0aRe/qQwqIDGDc/nFsC9yGi50Ls1rPokH5BhkrT5e0ryJ0ng0eL5mS9hkafUjvhYeZWi4Mc6X4evUpTgbZUMz6WT5vX4VX61fCptCT+Ss3X9OM5xWdZlx7Gunv8L1F79nLtYEDcZw4EcwUQZ8OJikkBJtmzXCcMB7zNLf0YhJjmH18NvNOzsPSzJJ3fd6lZ/WeWJrfdTvo7qR9zQZnmrRPRJi94yLj1p0lySAoBT39KjL02RoUsXr8A8Rjm2Zc0zQtN9nUr4fD6NFc7dcPSUgAMzPKDB6Mfd8+pjIiwvor6xl/YDzXo6/T0bUjH9f5mNJFSqevLIdJ+0SEnf7hTN54nn2Xb2JjZU5SQjL9m7oyuP3TEdh1oNA07alxZ8sWro8ciSQmAmD/Rt90QeLirYuM3jeavcF7qVqiKmObjKVO2TrpK8lh0j4RYdv5MCZtOMehgFuUK2bN6w0rsfJIEG80dsmTdN/5RQcKTdOeeEk3bxIyegyRq1dj6eSEma0tJXu9SsSixdg0agx1PJh5dCYLTi2gsGVhvqj3BV2rdsXCLM2vwBwm7RMRNp+9waSN/hy9egvH4oUZ9aIHFUoWZuCSo6bZ5fIi3Xd+0YFC07QnlogQuXYtIaO+JTkqihvN3Sl16ArOU6ZiU78ehf388H//HSa+aM4hpwQ6u3Xmg9ofUNK6ZNpK4MzqeybtExE2nL7B5I3nOX7tNk4lCjOmsycv1XbCysLskaT7zi86UGia9kRKDAnh+siviNq8GWsvLyqO+ob41b8zsVIg/Sop7G6e5fOQ77B6LoG6oSX4pN8veJb2TF/Jld2w/ksI3AelqkL3hVCtA6QZvWYwCP+eCmHyxvOcCo6kYskifPeSF51qO2Jp/t+otEeR7ju/6EChadoTRQwGbi37gxvjxyNJSZQZMoSSvXuhzM3x+fgrXglozrsb3yUhOQGA3u37MND34/RTkd44Axu/grNroagDPDcZfF5Jl4/JYBD+d/I6kzee58z1O7iUsuH7rt684FMeC/OCNWy5YB1tPgkPD8fHxwcfHx/KlSuHo6Oj6X1CQsID1bly5Uq8vLzw8fHB19eXHTt2mNb17duXMmXK4OGRPonhzZs3ad26NW5ubrRu3ZqIiIhM6/7f//5HtWrVqFKlCmPHjjUtX7ZsGe7u7piZmZF2+PH69eupU6cOnp6e1KlTh02bNmWo8/nnn0/XnoEDB5rOQdWqVSlevLhpnbm5uWnd888/b1p+6dIl6tWrh5ubG926dUt37rZs2YKPjw/u7u4ZnllITk6mVq1amT6JPmHCBJRShIX9N2nimDFjqFKlCtWqVeOff/4xLT948CCenp5UqVKFDz74IEOKkj/++AOlFHcPzU6VNi3I2rVrcXNzIyAgINOyWuYSrlwh4PU+XB8xAmt3d1xXrcS+z+soc3MMYuCv838xYtcIEpITEITeNXszqO6g/4JEZBCsHAAzGsDlHdDqS3j/ULqkfckGYdXRINr+uI13fz9EQrKBH7v5sH5gU16q41TgggSgn8zOTNjPP0vU7j3plkXt3iNhP/+cxRY5l9dpxkVEtm7dKgcPHszw9PCnn35qml9izJgxGVJri2SfZvzUqVNy5swZadasmezfv9+0TXZpxkXuPzW3jY1NpuW6du0qixYtEhGRt99+25SOOyIiQmrUqCFXrlwRkYwpy7///nvp0aOHPPvss+mWBwQESJs2baRixYoSGhoqIiInT54ULy8viYuLk4sXL4qrq6skJSWJSNYp00VEIiMjpUmTJlKvXr105yat1OPasGGDuLq6ir+/f6blslKQn8w2JCVJ2Jy5ctrbR87U8ZWbS5emewr+eOhx6bG6h3jM85AXV7woDX5vIFMOTfkvo0JMhMj6kSLflBX5yl5k3WciUekzASQmJcvyQ4HScsJmqTRktTzz/RZZeeSaJCVnPX/E04THdT4KYC5wAziRxXoFTAb8gWNA7ZzU+7CBImr3Hjlbv4EpWNz9/mHkVqBIa9euXVK9evV0yzJLM1G1alVTGo+goCCpWrVqpnW1adPG9H706NEyevTodGXuDhRpGQwGKVmypMTFGXPp37lzRxo1aiQnT57MMlA0aNBA/v33X9P7zAKFwWAQe3t70xwSads5bdo0GTp0aKZ1X716VVq2bCkbN27MECheeuklOXLkiFSqVMkUKO4+3jZt2siuXbskKCgoXTBeuHCh9OvXz/T+ww8/lL///jvbc2NjYyPbtm0TFxcXOX36dKZlslNQA0Xs2bNysUtXOVWtugS8018Srl83rbsZe1NG7BwhnvM8pfmS5vLjip7SeEG9/9LvXN0hTX6tJXvHOxlTbvzxpsjNS+nqT0xKlj8OXJXm440Bos0PW2X10SBJLiABIlV2gSK/r6HmAe2yWd8ecEt59QNmPII2YVO/Ho4TJ3Jt4EBCJ082PemZmhYgr3Tr1s10yyXta/78+ZmWX758OdWrV+fZZ581pbPITkhICA4OxrHgDg4OmWYqzSzNeGpq8JxIm2YcHiw1d1xcHL6+vtSvX980f0V4eDjFixc3zSFxd8ryiIgImjdvTp06ddKdr48++ojvvvsuQyqMVatW4ejoiLe3d46OP7uU6YcPH+bq1auZ3tpKKz4+nhdeeIEVK1ZQvXr1bMtqxiR+oVOmcumlLiReu4bjD9/jNH0almXLkmxIZvGZxXRc3pGV/ivpXbM3f7/4N0VLuPL9jTD8YmPg6BL8Fr3OhKBATpQoD29vg5d+hhLOACQmG1h64CqtftjKJ8uOYm1pzsxXa7PuwyY86+WAmZnKvoEFSL52ZovINqWUczZFXgDmp0S7PUqp4kopBxEJzuu22dSvR4ke3QmbPoNS7/bP8yABxjTj96NTp0506tSJbdu2MXz4cDZs2PDQbZBMUrrcnb8oK6lpxv/991/gv9TcEydO5PLly5luk1lq7oCAAMqXL8/Fixdp2bIlnp6eFCtWLMt2JSUlcfDgQTZu3EhsbCwNGjSgfv36nDt3jjJlylCnTp10WV5jYmL49ttvTe3MyfFntdxgMDBw4EDmzZuX3akBwNLSkoYNGzJnzhwmTZp0z/IFWezRowQPG0b8eX+KPfccZb/4HIuUuVMO3zjM6L2jOXPzDPXK1ePzep9TubhxxFHfpt+AmT381hkkGZQ5fs+MxK/RB6a6E5IM/HkokGmb/QmMiMXT0Y6fe/vyTI0yOf6uFzSP+6gnR+BqmveBKcsyBAqlVD+MVx1UrFjxoXccvWcvEYsWU+rd/kQsWkwRv3qP5IriYdOMlyqV9VC8smXLEhwcjIODA8HBwelmlUt1rzTjWckszfju3bsfKDV36v5cXV1p3rw5hw8f5qWXXuLWrVskJSVhYWGRIWV5qVKlsLGxwcbGhqZNm3L06FEOHTrEqlWrWLt2LXFxcURGRvLqq68yZMgQLl26ZLqaCAwMpHbt2uzbty/L488qZfqdO3c4ceIEzZs3B+D69es8//zzrFq1Cl/f9GlzzMzMWLp0Kc888wyjR4/miy++uOd5LWgMMTGETprMzfnzsShbFqeZMyiacm5DY0KZeHAif1/8m3I25fi+2fe0rtT6v1/uQYdhw0i4uMWYZiPuNjT+2Jh2A4hPSmbZgUBmbLnAtVuxeDvZ8fUL7rSopgPEPWV1T+pRvQBnsu6jWAM0TvN+I1DnXnUWhD6KrNKMp8qsj2LQoEHpOrM//fTTDPVml2Y81d334bNLM55dezJLzX3z5k1T/0ZoaKhUqVLF1JnepUuXdJ3Z06ZNExHjZ9uyZUtJTEyU6OhocXd3l+PHj6fb1+bNmzP0UaRK20dx4sSJdJ3ZLi4ups7srFKmZ3du0krtewkPD5eaNWvK7NmzszxfmXna+yiidu+W88+0llPVqkvQyJGSdOeOiIgkJCfIryd+lXq/15Na82vJpIOTJDohzdzj4RdFlvUVGVFMYkZVlKCF7xrnqd44SmScixzeulLe/HW/1B+9QSoNWS0vTtshm8+EZJoSviDjce3MlnsHip+AHmnenwUc7lVnQRj1NHbsWKlZs6Z4e3tL/fr1Zfv27aZ13bt3l3LlyomFhYU4OjqafiGFhYVJy5YtpUqVKtKyZUsJT8nJf+3aNWnfvr1p+zVr1oibm5u4urrKqFGjTMv/+usvcXR0FCsrKylTpoypM/mbb76RIkWKiLe3t+l198ijzALFiBEjZMiQIemW7dy5Uzw8PMTLy0s8PDzS/TK9cOGC1K1bVypXrixdunQxBRQRke+++05q1Kgh7u7uMnHixAznK6eBQkRk1KhR4urqKlWrVk03smn//v3i7u4urq6u8t5772X6iyYngULEOOLK2dlZVqxYkWnZzDytgSLp9m0JGjZMTlWrLufbtJGovf/N+7InaI+8sPwF8ZjnIe+sf0cu377834ZRoSJrBxtHMX1TVmTD13Jy82K5OcJJju9YJbEJSTL3t3kS9qWjdP98nHSZsVO2nwvVASIL2QWKfE8zntJHsVpEPDJZ9ywwAOgA1AMmi8g9J4TQaca1p9HT+B2+s2kT10d+RVJYGPZ9+1BqwADMrK25Hn2dCQcm8M/lf3C0deQzv89o5tTMeIsoIRr2TIcdmSTt2/Ejhw0uvLLBOJgiJiGZbqUu0b/qbSo994W+xZSNxzbNuFJqEdAcKKWUCgRGAJYAIjITWIsxSPgDMUCfzGvSNO1JkhQeTsi33xK5dh2FqlbFado0Cnt6kJCcwPzjs5l1bBYGMfCez3v08ehjnIo0OQkO/5aStO96hqR90fFJLEh+jp+3XyQm5WHMzrUcGdft2fw81KdCfo966nGP9QK894iao2laHhMRIv/+m5BvR2OIiaH0hx9g/8YbKCsrtgduZ+y+sQTcCeCZis8wqO4gHG0djUn7Tv99V9K++aakfVHxSczffZnZ2y9xMzoBT0c74pMM9GnozIK9Aey6EPZU5FvKT4/7qKdcJSL60lN7IuX3LeLckBgcTPDIkURv3UZhb28cvh1FoSpVuHrnKt/t+I4tV7fgXMyZn575iYaODY0bBewxJu27ujdD0r7IuETm77rM7B2XuBWTSPNqpWlRrTSTNvrzU686T12q7/xUYAKFtbU14eHh2Nvb62ChPVFEhPDwcKytrfO7KTmWdu5qMRi4tWQJIeO+Q5KSKPvF55R45RXiJIFpR6Yx9/hczM3MGVhnIL1q9DJORRp61jjUNZOkfbdjE/ll5yXm7rhEZFwSz9Qow/st3fCuUPypTvWdn/K9MzsvZNaZnZiYSGBgIHFxcfnUKk17cNbW1jg5OWFpaXnvwo+B1LmrywwZwu0//iDmwAGwsKD8mDEU6/gsmwI28d3+7wiKDqK9S3s+qfMJZW3KGpP2bRkDhxeAlS00/gjq9QerItyKSWDujkv8svMyd+KTaFOzLB+0csPD0e6e7dHu7bHtzH6ULC0tcXFxye9maFqBUMS3DkVbtyb4s89QVlaoIkVwmjaN0JplGbzhHXYF7aJK8SrMbTuXuuXqGh+O2/AV7JkBhiSo945xjmobe25GJzBn8xl+3XWFqPgk2nuUY0DLKriX1wHiUSkwgULTtEcj7swZjn/8DrYXQ7BycSHh0iXs+vTmq4Q/+XflvxSxKMJnfp/RrVo3LAzJxvmpt42H2Jvg+TK0HAolnAmLiufndaf5bfcVYhOTedbTgfdbulGtXNH8PsQCRwcKTdNyhSEhgbAZMwj/eTZFihbh72ZFePZwKJE9WnPntzlcvaNo0KAJoxqPolShknDiD9j0DdwKgMot4ZmR4ODNjTtx/LzmFAv2BBCflMxz3uUZ0KIKbmV1gMgvOlBomvbQYg4fJnjYcBIuXMDuhRewbd2a9l8MZnTHeI5V2oznixYMXW2Ja5s+2Fw7ChtGwPXjUM4Lek2Gyi0IiYzjp79P8fveKyQmG3jRx5H3WlahcmnbezdAy1M6UGia9sAM0dHcmDSJiN8WYOFQjgo/z8JQz5v1Q17kz44JnHMtBMnx1O/4Jq7ON4n76U1sKgVA8Urw0hxw70zwnXhmrjzBov1XSTYInWs58l6LKjiXssnvw9NS6EChadoDidq5k+tfjiDx2jVK9OxJqY8/YvX1jUxc/hwRPhE0i0vCWtnwetUXWXp8DvWDg/GragUtxoJvX65FGZix6iRL9wdiEKFLHSfebV6FivaZz12i5R8dKDRNuy/Jt28TMu47bv/1F1bOzlRa8BuXXYowaFt/joYexbu0NwN8BjDlwAR+CArEz/97/ApZMsjBkQnNf8ChaD2mrzrHHweN6dy7+lagf7PKVCipA8TjSgcKTdNyLHL9eq5//TXJNyOw79cPyzd68v2pWSxbvYwS1iUY1WgUz1VoyTeL+zIu9Dp+0VGA4OfdlxdsmzDon80EXY7FTCm6161I/+aVKV+8cH4flnYPOlBomnZPSaGhXB/1LXf++YdCNWrgOGM6ayxPM3ndS0QlRPFKjVd417MfRU+thBW+jIi6zmGqk2gpRPn0wXz/LxyIK0mwqs+r9SvxTrPKlLN7cp40L+h0oNA0LUsiwu2VKwkZMxaJjaX0wIEEPlebzw5+w+mbp/Et68sXfp/jFnIO5rSBsHPGpH1NPqbmxjH0jfmAHdtrUN/MhlnWU0nqPJcSHu75fVjafdKBQtO0TCVeu0bwiJFE79hB4Vq1sB7+CT/eXM7K9VMoU6QM45uOp62ZHWr5gHRJ+84Xb8KpP0axOOpd9lMTQXBv+CxF3evDtUPAM/l9aNp90oFC07R0xGAgYuEibvzwAwClh37OP7XNmHbkfWKTY+nr0Ze3y7egyJbv4OwaU9K+Mw7PMWXLZdYe305hy5a08iyD7fkwetevxIK9AbSsUYuGjZvm89FpDyK/Jy5qB0wCzIHZIjL2rvXNgZXApZRFf4nI14+yjZpWkMRfvETwsGHEHjqETePG3BjQmc+vzML/gD8Nyzfks5p9cTm4AFZ/bUza13I4p5xfZfLWa/xv2W5sC1nwXvMqeDgV44u/TjD9ldo63fdTIN+yxyqlzIFzQGsgENiPcX7sU2nKNAcGiUjH+6k7s+yxmqZlTRITCZ/7C2HTpqEKF6bwwP5MdTjBusv/o7xNeQb7DKDlpYOovTONSfv83uJUlX5M3BXO+lMhFLW2oE8jF/o2cqZ4EStmbr2Al5NduqCw60IYxwJv806zyvl4pFpWHtfssX6Av4hcBFBKLQZeAE5lu5Wmabkq7tQpgoYNI/7UaWzatGZr1ypMCZhGckAy/T3fok+sgcJ/vg+xEeD5MqdqvM/3++LZuOUUxawtGPhMVV5v5Ixd4f9SoGcWDBpWLqWvJp5Q9xUolFI2QJyIJOfCvh2Bq2neBwL1MinXQCl1FAjCeHVxMhf2rWkFniE+nrBp0wmfMwfzEiWIGvkugwv9y+WLm2nu1JzBxTyosG2qMWmfawtOeXzCuCOF2Dr/KsWLWPJp22r0blCJotZPxhwZ2oPLNlAopcyA7sArQF0gHiiklAoF1gKzROT8A+47s2nm7r4PdgioJCJRSqkOwArALYu29gP6AVSsWPEBm6RpBUPMwYPGJH6XLmH5XFtmNUtkXfgsKlpVZFqNfjQ9tASuz4dyXpxtM4pRp8uxfWkYJW2sGNKuOr0aVMK2kB4LU1Bk20ehlNoKbMDYoXxCRAwpy0sCLYCewHIRWXDfO1aqATBSRNqmvP8cQETGZLPNZcBXRMKyq1v3UWha+ulIU93ZvIXwn34i9sgRLBzLc+h1P8ar9ZgpM/o5d6S3/wGsLm2F4hU57zGQkRers/NiBKVsrejX1JVX6lXCRgeIp9LD9FE8IyKJdy8UkZvAn8CfSqkHve7cD7gppVyAaxivXHqmLaCUKgeEiIgopfwAMyD8AfenaQWKtYcn1wYOxHHiRGzq1yPs59mETpwIIsS82IKvvS5wMXE1bcs3ZlDEHcqt/x4pXJJLvsMYGujHrg1RlC4aw7Bna/BKvUoUtjLP70PS8km2gSKzIJHST9EJ4wilZzMrkxMikqSUGgD8g3F47FwROamUeidl/UygC9BfKZUExALd5Wmc5FvT8sAS25N4D3+bwA8/xLJcOeLPniWxdHF+fsmWLSW2U7lwJWbb+FFv9zLEzIIA9/4Mu9GKbTsSKFsskZHP1aS7X0WsLXWAKOhyNDxWKWUFdMD4F387jFcTf4nI33nbvAejbz1pGuwL3sfC6e/T7+94VFw8IVVK8nGn25gXKswAOw96Hl+PRWI0wa5dGXarI5uumeNgZ827zSvT1beCDhAFzAPfelJKtQZ6AG2BzcBvgJ+I9Mn1VmqalmsSb9yg/McjePtwJMkKtteypPaZm7wYUoL+Zlcp7X+OUMdWjIzuwpqTdjgWL8y3nSrTpY4ThSx0gNDSu1cfxT/AdqCxiFwCUEpNyvNWaZr2QESE238tJ2TcOJKio0iygLFdFCdchLcqK7ovCSO2WXE+dR7GsgtOVChZmLGdq9C5thNWFmb53XztMXWvQFEHYyfzBqXURWAxxv4ETdMeMwmBgVz/8kuid+0mvFpZdhaP4piLJRcqJfNWxG3+cLUlsWllgq/VZH+FqozvUoUXazliaa4DhJa9e3VmHwYOA0OUUo0w3oayUkqtwzgsdtYjaKOmadmQ5GQifv+dGxN/JBkDSzoWY6VHOI3NinEl6TYTrkfSNP4OQdF1mFcrmNe7tmRjo2ZY6ACh5VCOvykislNEBmB8ovpHoEFeNUrTtJyJ9/fnyiuvEjJ6DP7OVrzXNwl/H3MWBIfgE3GDbjcr4R4nTErqxNDkg/zs/QYlSoboIKHdl2y/LUop57uXiYhBRP4RkT7KyCnPWqdpWqYkMZGwGTO42Kkzt/xPM+V5c77rlMD7SVHMv3CWc4Y27A/pxatRJxjEQBKbfMYnDKTOv6Ppa1Mlv5uvPWHu1UcxPiWNx0rgIBAKWANVgOYYZyAZgTFPk6Zpj0DsiZMED/2C+LPn2OdhxeyWybQnkTGXA9mnmtA8rjO2ZSsz1PFfBl8ZyFu9etOwcil2VSnFe7/DF8e34+yi54XQcu5efRRdlVI1MeZ66gs4ADHAaYy5nkaLSFyet1LTNAxxcYRNnUrY3LncsTVnRhczDM4GZt8IJjKpJj1j3wcHb4Z3dqN1jbLM2u5Inyb/pfpuWLkUvNKL/wXe5p18PhbtyZJv81HkJf3Anfa0id63j2tDh5J8NZANPop1zc15904YVWLKMiq+O5HlG/NBSzda1SiDUpnl29S07D2u81FomnYPyVFRhIwfz+0lS7lRQjGrhxm1i0cxKcSKqfGvM6d8Bz5oXY3mVUvrAKHlGR0oNO0xdWfLFgKGD4Wwm6zxU1ysm8inkfGsuvE8wxy78N4z7jRxK6UDhJbndKDQtMdMUkQEAV+PIH7degJLwbKe0LlQJIVDWjCx/Gv06+bD8Mr2OkBoj0yOAoVSaqOItLrXMk3THpyIELHmbwK/GomKjmVlI4VdzWia3PJmdal+9O7SgPdd7fO7mVoBdK+kgNZAEaCUUqoE/81KVwwon8dt07QCIzEkhNOffYjl7qNccYB9zydSQxw5UuQrunRuxWsuJfO7iVoBdq8rireBjzAGhYP8FygigWl51yxNKxhEhCu/zebW9z9CsoGVzYVSFQtTqMSnVOvwIj0r6QCh5b97PUcxCZiklHpfRKY8ojZpWoEQfekCRz7sQ8lzoVyoCIENoVDpN/F97g18KpbI7+ZpmkmO+ihEZIpSqiHgnHYbEZn/MDtXSrUDJmHMSDtbRMbetV6lrO+A8UG/10Xk0MPsU9MetcX9W2LrUYeO740HjEn81rzeikoHQ7C2hE0thOSaz9Hyhc/wrKj7ILTHT047s38DKgNHgOSUxQI8cKBQSpljvH3VGmMKkP1KqVUicipNsfaAW8qrHjAj5V9Ne2LYetShzOzVrAaca9QjfNiXVL4pXCwPl9p50+Llibg7O+R3MzUtSzkdHusL1Mzl+ar9AH8RuQiglFoMvACkDRQvAPNT9rtHKVVcKeUgIsG52A5Ny1Md3xvPnzFRVJ6xGpW8mlIC++oWwvfLpTzrVjW/m6dp95TTQHECKAfk5i9oR+BqmveBZLxayKyMY2btUEr1A/oBVKxYMRebqWkP7sbN26ya8RYua49TKMm47EhtG177TaeY0Z4cOQ0UpYBTSql9QHzqQhF5/iH2ndnTQndfseSkTGpbZgGzwJjr6SHapWkP7cbtGFYu/RbLTX/R4AhEW0OMFZyvU5LKR26yetqnpj4LTXvc5TRQjMyDfQcCFdK8dwKCHqCMpj02rt+OY/WqecQcm4LXdgNlb8FlNxvsr0YT/HZHur83ntXTPjX1WehgoT0JcjrqaatSqhLgJiIblFJFePi5s/cDbkopF+Aaxrm5e95VZhUwIKX/oh5wW/dPaI+ja7diWbFmDYaL4yh8PIrWx+C2fSGKzxrP7UVjSG7XwhQUOr43ntVA1ImD+dtoTcuhnI56egvj/f+SGEc/OQIzgQdO4SEiSUqpAcA/GIPOXBE5qZR6J2X9TIxzXnQA/DEOj+3zoPvTtLxw9WYMi//djp3/d0TcvkqLzeYUj4bkHs/iN2QUZtbWdG/aOsN2+kpCe5Lk9NbTexhHKe0FEJHzSqkyD7tzEVmLMRikXTYzzc+Ssm9Ne6wEhMcwb/1+Sp+egip8EPODhXnptDlxFUvjPHcKNl7e+d1ETcs1OQ0U8SKSkJqtUillQRadypr2NLsUFs3PG49T8vhsqhZbz4GoInRdZY1NosL2vbeo/vZ7KCur/G6mpuWqnAaKrUqpL4DCSqnWwLvA33nXLE17vFwIjWLGxjNYHl9EhyLLWVjcAofNNrxxQRD3qlQe9z2FqlTJ72ZqWp7IaaAYArwJHMeYKHAtMDuvGqVpj4vzIXeYuuk8cSdW8Y7VElaVjWWFvw1vbTFQSFlQ5vNPKPnqqyjzhx3boWmPr3sGCqWUGXBMRDyAn/O+SZqW/85ev8PkTecJObGFzywXcrFkMN9Qglf/LkKNqwYK1ffDadS3WDk55XdTNS3P3TNQiIhBKXVUKVVRRAIeRaM0Lb+cCopkyqbznDt5kC+slmBf9Bhj7EtT5XBxRu4wYFmoCA7ffo5d5856hjmtwMjprScH4GTKk9nRqQsf8slsTXtsnLh2m8kbz3Pk1BkGF/qLr4psZZK9PUejyvL+YjMqBiVi26oV5b78EsuyDz3gT9OeKDkNFF/laSs07RGYufUCXk52NKxcyrTstz2XmbfzMjdCQ3nfeg0/FlnLH0WtecmuAu13JjFuj2BhVxSHH4dTtG1bfRWhFUg57aOYltJHoWlPLC8nOwYsPMzUnrWwtjTnq79PcvpqGH0LbeRD25WcsIjjFUdnVEAMY1aaY389HrsXXqDMZ0OwKKEnEtIKLt1HoRUYDYMXMLpWeXrP3UdycjLPm+3mN9tFxMhtRlSoxqaEO7y5GZruNmBZzg6Hn3/EtkmT/G62puU73UehFQh7L4Yz5dQpXg//kX5mHehgvpOqZpcZXbwkq4pWwOtKHLPW21A4NJISPXtS+uOPMbe1ye9ma9pjQfdRaE8tEWH3xXAmbTjP3ks38S5ZjhHlijIx5A9CzYvwYUlHohPNGLyxGN77wrByLofDxGkU8fXN76Zr2mMlx9lj87ohmpZbRISd/uFM2niO/Zcj8LG9xUbnvym+eTt7ylvztndZkhTUO2ug3xozbBPCsX/rLUoNeA+zQoXyu/ma9tjJafbYO/yX28kKsASiRaRYXjVM0+6XiLD1XCiTN57nUMAtqhVNYG3V9dQIXEp8uAU/1/DEb2UgdQslU/8MNDgjiBmc7/kuNT8ZkN/N17THVk6vKIqmfa+UehFjNllNy3ciwuazN5i00Z+jV2/hUkyx3HM3PgHz4Go0m93b8Z2Eci06GFsP+GiFIGaKeEtIbp3AC6965fchaNpjLad9FOmIyAql1Ge53RhNux8iwobTN5i88TzHr92mop0VS3zP4nf5J9T561yp2pqxxYuwI/QwvlKJkcuLYnf2FobSJTELvQmvvMBAl61M8F+Nn0vT/D4cTXts5fTWU+c0b80AX3SacS2fGAzCv6euM3mjP6eCI6lYojALGoXS6PI01IlzxFSoy891XuDXwA1YR1gxPrQlzr9vJ0mSSOjUGuvN+yn5bn8iFi1m4vB3OOqQrC+PNS0bOb2ieC7Nz0nAZeCFB92pUqoksARwTqnrZRGJyKTcZeAOkAwkiYgejlKAGQzCuhPXmbLpPGeu38HZvgi/tEqmWcBYzA7uRUq58b/WnzEhaCMhAet41aYFnf+4TtKRfynSqBF2L75IyOjROP74Izb161HErx7XBg6k28SJ+X1omvZYU8ZJ5B7xTpX6DrgpImNTbmGVEJEhmZS7DPiKSNj91O/r6ysHDhzIncZq+S7ZIKw5HsyUjec5fyMK19I2fFFX0TJwJmbn1oJtOfwbvMWYO6fYF7Ifd7vqDL3ojuW85ajChSn72WfYvfgCN+fMwdrDE5v69Ux1R+/ZS9yJ49i/+WY+HqGm5T+l1MGs/hjPUaBQSv0KfCgit1LelwC+F5G+D9igs0BzEQlWSjkAW0SkWiblLqMDRYGVlGxg9bFgpmw6z4XQaNzK2DKooR2tb8zF7PBvYGXLnQb9mWEtLDy3DBtLGwbbdcVz1lbiz5yhaNu2lBs2FIvSpfP7UDTtsZddoMjprSev1CABICIRSqlaD9GmsiISnFJXcDbzbwvwr1JKgJ9EZFZWFSql+gH9ACpWrPgQTdPyW1KygRVHgpi22Z9LYdFUK1uUn7q60SZiMWrDdDAkIXX78bezNz8cn8XNuJt0dXmR1/ZYEz1qNkklSuA4eRLF2rTJ70PRtKdCTgOFmVKqRGo/QkofQ7bbKqU2AOUyWTX0PtrXSESCUgLJeqXUGRHZllnBlCAyC4xXFPexD+0xkZhsYPmha0zd7E/AzRhqOBTjpx4etI5ejdmG1yD2Jnh25Uydnow+PY/D+9fiVcqLaaUGYD16DtGXL2PXuTNlhwzG3M4uvw9H054aOQ0U3wO7lFJ/YPwr/2Xg2+w2EJFnslqnlApRSjmkufV0I4s6glL+vaGUWo7x2Y1MA4X2ZMgs1fe2czdYuO8qJ67dJjAiFg/HYsx6tRatDTtQm96DW1fAtQW3m3/KlKDNLNs2kOKFijPKZyh+K89xa+FwpHx5KsyejW3jRvl4dJr2dMrpA3fzlVIHgJaAAjqLyKmH2O8q4DVgbMq/K+8uoJSyAcxE5E7Kz22Arx9in9pjIG2q7zqVSjB23Rl+3XUZg4C3kx1fv+BOC4uTqA3d4PoxKOdF8qt/stxwi0m7PiMyIZIe1XvQN7o2tweO5VbwdUr06kWZjz7EzEYn8dO0vJDjB+5SAsPDBIe0xgJLlVJvAAFAVwClVHlgtoh0AMoCy1MmirEAForI/3Jp/1o+aVi5FD+87M2bvx5AKYiOT6ZKGVuGPVuDZkWDUBvehouboXhF6DybY2XdGL1/LCfDT1K7TG0+rz6AYjP/JHzlh1i5ulLp998pUvthuss0TbuXB3oy+2GJSDjQKpPlQUCHlJ8vAt6PuGlaHopLTOb4kq9YcqkEMQlVAXjRpzwTa5xDbR4K149D4ZLQdgzhnp2YdHQGyw9/TenCpRnbeAyNz1sQ8upAbt++jf07b1Oqf3+dxE/THoF8CRRawRKTkMTCvQHM3HoRtxhbZhb6gXjrj/D1bUTVA5/BmT1gbgVNPiGpwXssvfIPU/9+idjEWPq49+HN8i8ROWYCQes3YF2zJhVn/4x1jRr5fViaVmDoQKHlmej4JH7bc4Wft10kPDqBhpXtaVWjC0M3Cj+bj8f88FiEBLZTm8IvTsWsTByjN/TjXMQ56jvU5zO/z7DfeJTgd19G4uIo/cnH2Pfpg7LQX1tNe5T0/zgt192JS2T+7ivM3n6RiJhEmriV4oNWbtStUIxhi96gR7E9mN+OBUD5vsHRUg3568TnhCVcwsHGgYnNJ9LErBohH48geNduCvvWweGbbyjk4pLPR6ZpBZMOFFquiYxL5Nedl5m94xK3YxNpXq00H7Ryo3aF4nB2Lcz4iuejLjOoXFkmGEpSy6cPY84tZFn4eizMLHjb62361nyduCV/cWniYJRSlBvxJcW7dUOZmeX34WlagaUDhfbQbsck8suuS8zdcYnIuCSeqVGG91u64V2hOATsgbkj4OoeKFUVvwafMOHQz3xYthQWoeu5VcQS74RkxjQaSRkrb4Jfe4vYI0ewadoEh5EjsSxfPr8PT9MKPB0otAcWEZ3A3J2XmLfzMnfik2hTsywftHLDw9EOQs/Confh7BqwLQfPTQKfVwneNpbFVRsQFXYEkuNo59yO78p3IHzOL1xa8xVmRYpQ/rtxFHvuOVKGRmuals90oNDu283oBGZvv8ivuy4TnZBMe49yvN/SjZrli0FkMKwaDod/A0sbaDkM6r9LvLkFv56cy7Vly7jhoLB2seaVGq9wYOsSTo3ci1lwKMU6tKfs0KFY2Nvn9yFqmpaGDhRajoVFxfPz9ov8tvsKsYnJPOvpwPst3ahWrijE3YaNX8NuY9I+/N6Gpp+CjT3bArcxdt9Yrt65SqcaVfjgl7OYfzmACptv0WbObQQhvm9nHAdnmxVG07R8ogOFdk837sQxa+tFFuy9QkKSgee8yzOgRRXcyhaFpHhjcNg23pS0jxZDoaQLVyOvMm7jCLYGbsXFzoVZrWdx+uZpLKU21l9MJNxgwMzKiugR73K0miU++X2gmqZlSgcKLUshkXHM3HqBhXsDSEw28GItR95rUYXKpW3BYIBjy2DT13ArAFybwzNfQXkfYpNimX14Cr+c+AVLM0sG+Q6iZ/WemMXG4zzrH24tXoJZsaIYIu9g/+YbVH/pberk98FqmpYlHSi0DIJvxzJzywUW7b9KskHonBIgnEulJN27sAnWj0hJ2ucJvZZD5ZaICBuvbOC7/d8RHB1MR9eODKwzkDJFyhC1dSvBI0aSFBJC0bZtid67l1Ip81YX8auXbtY5TdMeLzpQFFCZpftedfQav+y4zMmgSAwidKnjxLvNq1DRvoixQNAR2DAyTdK+n8GjC5iZcfH2RcbuHcvu4N1ULVGVMU3GUKdsHZIiIrg2YjCRf/+NVZXKlH1zKGHTpuF017zVjhMn6mChaY8pHSgKqLTpviuUKMKXq06w+Uwo5maKbnUr8G7zyjiVSAkQEZdh0yg4vsyUtI+6b4BFIaITo/np0E/8duo3ClsU5nO/z3m52suYK3Mi167l+qhvSY6MpNR772H/dj8i5s9PFxRs6tfDceJE4k4c14FC0x5TOZoz+0mj58zOmeWHAxny53GSkg0YBFrXLMtXz7tTvnhhY4HocGMn9f7ZYGYBDd6FRh+CtR0iwtpLa/n+wPeExobS2a0zH9T6APvC9iSGhHD9q6+J2rQJaw8PHL79FutqVfP3YDVNy1ZuzJmtPUUuhkYxbfMFVhy5BoBBoG8jZ758zt1YICEa9kyHnZMhIQpqvQrNP4dixqekz948y+i9ozl04xDu9u782OJHvEp7ISJELF3Kje/GI4mJlBk8mJK9e+kkfpr2hMuX/8FKqa7ASKAG4Ccimf75r5RqB0wCzDFOaDT2kTXyKeR/I4qpm86z6mgQVhZmtKlZlt0XwundoBIL9gbwTHV7Gkb+DzaPgajrUO1ZaPUllKkOQGRCJNMOT2Px2cUUsyrGiAYj6OzWGTNlRkJAAMHDvyRm716K1K2Lw6hvsKpUKZ+PWNO03JBff+qdADoDP2VVQCllDkwDWgOBwH6l1KqHnIK1QDoXcocpm/xZfSwIawtz3mriSqeYP/jhlC3TX+1FQ1d7OlgexO73RkAYOPlB13lQqQEABjGw0n8lPx76kVvxt+hatSvv13ofu0J2SHIy4fPnETppEsrCgnJffUXxrl10Ej9Ne4rk1wx3p4F75fLxA/xTZrpDKbUYeIHcm471qXfmeiRTNvqz9kQwRSzNeadZZd5s7IK9bSFWrXBjmuXnWIYVhi1/Uf3qXkSZsa9Sf/xeGwMpn83JsJN8u/dbjocdx6e0DzOfmUkNe+OkQXHnzhE8bDhxx45h27w55UaOwLJcufw8ZE3T8sDjfPPYEbia5n0gkOWwGKVUP6AfQMWKFfO2ZY+5k0G3mbLRn/+dvI5tIQvea16FNxq7UMLGylTm+Ua1INwN1g0BKxuwskF1+x2/yi0AiIiLYNKhSfx1/i9KWpdkdOPRdHTtiFIKSUggbNbPhP30E+a2tpSfMIFiz3bQSfw07SmVZ4FCKbUByOzPy6EisjInVWSyLMshWiIyC5gFxlFPOWrkU+Z44G0mbTzPhtMhFLW24MNWbvRt5IJdEcv/CkUGw5Yx/yXtc24Cl7dD08FQuQXJhmSWnVvGlMNTiE6MplfNXvT37o+tlS0AsceOETx0GPHnz1OsY0fKfvE5FiVL5tMRa5r2KORZoBCRZx6yikCgQpr3TkDQQ9b5VDpy9RaTN55n05kb2BW25OPWVXmtoTN2hdMEiLjbsHOSKWnfXPdn8KjQCL+tk41B4sAcfrdKZk7QFkJjQ/Er58fnfp9TpUQVAAyxsYROnsLNX3/FonRpnGZMp2iLFvl0xJqmPUqP862n/YCbUsoFuAZ0B3rmb5MeLwevRDB543m2nguleBFLPm1bjd4NKlHUOk2ASIqH/XP+S9rn0QVaDsPjykYGHfmRCa2/wLX6iwyNOsquC8soYWnL+GbjaVuprelWUvSevQQPH07i1asU79aNMoM+wbxo0Xw6ak3THrX8Gh7bCZgClAbWKKWOiEhbpVR5jMNgO4hIklJqAPAPxuGxc0XkZH6093Gz//JNJm04zw7/MEraWDGkXXV6NaiEbaE0H6fBACf+gE3fZEjaB+B3Koqx3u8z4OQskk5MJ9GQSIfSvoywrUkR53YAJN+5w43xE7i1dCmWFStS8ddfsann9+gPWNO0fJVfo56WA8szWR4EdEjzfi2w9hE27bG252I4kzacZ/fFcErZWvFFh+q8Wr8SRazu+hjvTtr36l9QpVW6IvsqN+S7vaOJTY4FoFu1bgyrP8y0/s6mzVwfOZKksDBK9u1L6fcHYFa4cJ4fo6Zpj5/H+daTBogIuy+E8+PG8+y7dJPSRQsxvGNNevpVpLCVefrC2STtS3U9+joTDkzgn8v/UKpwKWwsbHilxissO7eMNpXaULtQFUK+HU3kmjUUqloVp2lTKezp+UiPWdO0x4sOFI8pEWH7+TAmbzzPgSsRlC1WiJHP1aS7X0WsLe8KEOmS9pWAtqOh7ptgUchUJCE5gfmn5jPr2CwMYuDzc9XZZBNAvz5T8HPwo145P7Z9+Q62+5JRBqHUB+9T6s03UVZWaJpWsOlAkY8yS/W90z+UFUeC8L8RxeGAWzjYWfPNC+509a2QMUDcnbSv8cfQ+COwtktXbMe1HYzdN5YrkVdoVbEVn9b9lN0WPzNw4hWcWwqJBFN64ESePRpLjGNJPGbOo5Cb2yM4A5qmPQl0oMhHaVN9N3C1Z9pmfyZuOE+yQXAsXphvO3nQpY4ThSzuChD3SNqXKvBOIN/t/47NVzfjXMyZmc/MpJFjIwC6dB9JVMW2XH33XUhMRBITKd6jB9WHDUWZ37U/TdMKNB0o8lHDyqWY0sOHfvMPUtjKnNA78ZQuWohBbarSqZYTVhZ35UtKToIjC9Ik7esArUaYkvalikuKY+6Jucw5PgdzM3MG1hlIrxq9sDT/b9hswuXLhM+YgcTEAFDilVcoN3wYmqZpd9OBIp8YDMI/J68zeZM/UfFJRMUn8UyNMsx4tQ6W5ncFCBE4swY2fgVh5zIk7fuvmLDp6ibG7x/PtahrtHduz8e+H1PO5r8H5CUpiZu/zid08mQwM0MVKULJ13pza/ESirZurScP0jQtAx0oHrFkg7DuRDBTNvpzNuQODnbW2FiZ06ehMwv3X2X/5Zvp+iwI2APrv4Sre8HeDbotgOodTUn7Ul2+fZmx+8ayM2gnVYpXYW7budQtVzddmbizZwkeOoy4EycoXKsW8Rcv4jRpEjb162FTr76eklTTtEzpQPGIJBuE1ceCmLLJH/8bUVQpY8uAFpX5fW8AP7/mS8PKpWjoVsrUZ9GwWDhs+ArOrgHbstDxR6jVC8zTf2QxiTHMOjaLX0/9irW5NUPqDqFb9W5Ymv13m8mQkED4zJmEzfoZczs7HH+cSMLVq5T+8EM9JammafekA0UeS0o2sOpoEFM3+XMxLJqqZW2Z2rMW7T0c2L/gS9q18sMj5QqiYeVSLGwYTIkVIyDqtDFpX4thxilIrWzS1Ssi/HP5H8YfGM+NmBu8UPkFPqrzEaUKl0pXLvbIEYKGDSPB/wJ2LzxPmc8+w6JEiUzbalO/ng4SmqZloANFHklMNrDi8DWmbfbncngM1csVZcYrtWnrXg4zM+Nto/pNWsOy16G8HTh4w5pPqH58mXGoq18/aPop2JTKUPf5iPOM2TeG/df3U6NkDb5v9j0+ZXzSlTHExBA6aRI35/+GRblyVJj1E7ZNmz6CI9c07WmjA0UuS0gysPxwINM2XyDgZgzu5YvxU686tK5R1hQgTFyaGp+eXtjN2GGdFGtc9txkKOmSoe47CXeYfmQ6i84swtbKluH1h/OS20uYm6Ufzhq9axfBX44gMTCQEj17UPrjjzG3tc3Lw9Y07SmmA0UuSUgysOzgVaZvvsC1W7F4Odkx4jlfWlYvk/mEPgYDnPgTNn0NicYhqtTqDS9MyVhUDPx94W9+OPgDEXERdKnahQ9qfUBx6+LpyiVHRhIybhy3//wLq0qVqLTgN4r4+ubB0WqaVpDoQPGQ4pOSWbr/KjO2XCDodhw+FYozqpMHzauWznrGt7RJ+0q6QqGi4PcOHJwLl7oarypSnAo/xei9ozkaehSv0l5Mf2Y67vbuGaq8s2ED17/6mqSbN7F/6y1KvfcuZtbWeXXYmqYVIDpQPKC4xGQW7wtg5taLXI+Mo06lEox9yYsmbqWyDhDBR40B4uJmsKtoTLlxcB50X2gMDq5NjX0WXedxy8GLKYensOzcMkpYl+CbRt/wfOXnMVPpn7FICgvj+qhvufO//1GoenWcZsygsEfGQKJpmvagdKC4T7EJySzcF8DMrRcIvROPn0tJfnjZmwaV7bMOEFkk7Zu7rj8ebYbil3oF4dKUPc98xuID33Eg+RZRCVG8UuMV+vv0p5hVsXRVigiRq1YRMnoMhpgYSn/0EfZv9EVZWmbcv6Zp2kPQgSKHYhKSWLDnCrO2XSQsKoEGrvZM6VGL+q72WW+ULmmfufEKotGHULg4AB6+7zBo6yAmlPPCz8GPRacXMe7EdJIlGd+yvnxe73OqlqiaodrEoCCCR4wkevt2CteqhcO3oyjk6ppHR65pWkGXXzPcdQVGAjUAPxE5kEW5y8AdIBlIEpFH3jMbFZ/Eb7uv8PP2i9yMTqCJWyneb+mGn0vJrDdKiElJ2jfJmLTP5xVo8UWGpH1+Dn5MaDaBj7cY02ycjThL8ULF+aLeF7RzbpfhCkUMBiIWLSL0+x8QoOzQoZR4pSfK7K6UH5qmabkov64oTgCdgZ9yULaFiITlZWMyS/e94fR15u++wrHA29yKSaRZ1dJ80MqNOpUyf1gNyHHSvlRJhiTO3zpPbFIsZyPO4lPah59a/0QRyyIZysZfvETw8OHEHjyITcOGlPv6a6ycHB/62DVN0+4lv6ZCPQ1kfU//EUub7tu9vB3frD7FnwcDEaBl9TJ80MoNnwrFs64gh0n70tp/fT9j9o3hfMR5LJQFL1d9mfVX1nMi7AR+Dv/NSy1JSYTP/YWwqVNR1tY4jB6NXacXH5tzp2na0+9x76MQ4F+llAA/icisrAoqpfoB/QAqVqx4XztpWLkU37/sRd95+zGI8ZmIOpVKMPI5dzyd7LLfOGCPcSTT1T3ZJu1LFRIdwvcHv2fdpXXYW9tjY2HDpBaTqFe+Hm2d2xr7LJpNwM/Bj7jTp41J/E6domibNpQbPgyL0qXv69g0TdMeVp4FCqXUBqBcJquGisjKHFbTSESClFJlgPVKqTMisi2zgilBZBaAr6+v3G97G1UujZW5GZFxSfSoW4ExL3llv0Ho2Rwl7UuVmJzIgtMLmHl0JkmGJN7xfgcLMwtqla5luoJI7bM4GXwE58W7CJ89G/MSJXCcNIlibdvc7yFpmqblijwLFCLyTC7UEZTy7w2l1HLAD8g0UDysA1duYm6m+KBlFRbsDeA5n7D06b5TRQbDljFw+Ldsk/altStoF2P2juFy5GWaV2jO4LqDqVC0AuGzZ2PtIeDwX9kqG85RfMY8wm9GYNepE2WHDMa8ePHcP2BN07QcemxvPSmlbAAzEbmT8nMb4Ou82NeuC2EMWHiYaa/UpmHlUtSvbP9fuu/UYBF32ziKafd0MCRlm7QvVVBUEOP3j2dDwAYqFq3ItFbTaOr031PX1h6epjkgCnt6cG3IZ0Rt2IC5vT0VZs/GtnGjvDhcTdO0+6JE7vsuzcPvVKlOwBSgNHALOCIibZVS5YHZItJBKeUKLE/ZxAJYKCLf5qR+X19fOXAg0xG3mcps1NOuC2EcC7zNO42c4MBc2PodxN4Ejy7QclimSftSxSfH88uJX5hzfA5KKfp59aN3zd5YmVtlKBu9Zy+BAwaAUhju3MG2dWscx47BzCbrKxRN07TcppQ6mNUjCPk16mk5/wWBtMuDgA4pP18EvB9Fe94x/xvMagP//bXfUJ2gYeh8mHoAbl0Bl2bQ+isoXyvburZc3cK4feMIjAqkTaU2DPIdhIOtQ6Zlk2/d4vbKlRiiogCw6/Qi5ceMya3D0jRNyxWP7a2nR8qxtinHEi5NjbeYNnwFkgxlPeHVv6ByyyxHMgEERAYwbv84tgVuw9XOlZ/b/Ex9h/pZlo/851+uf/MNyTdvoqytKdm7F7eW/UH0nr168iBN0x4rOlCAMTh0nQdLXgXrEnDrMtiUgTajwLMrZPPkc0xiDLOPz2beyXlYmVsxyHcQPWv0TDcVaVqJN24Q8s0o7qxfj2WlSkh8PE5Tphhnl2vYSM9brWnaY0cHilTlvIypN+Jug2sL6LkELAplWVxEWH9lPeMPjOd69HWec32OgXUGUrpI5s85iAi3l68gZOxYJC6O0p98DCIU9vLW81ZrmvZY04Ei1fVjYGkNdfrDkd/h6t5080KkdfHWRUbvG83e4L1UK1GNcU3GUbts7SyrTgi8xvUvvyR61y4K+9bB4etvKOSaeWe4nrda07THjQ4UAJe2GfsoUueFcGudvs8iRVRCFDOPzuT3079T2LIwQ+sNpUvVLliYZX4aJTmZiN8XcuPHH1FA2S+HU6J7d53ET9O0J4oOFADXDqUPCql9FtcOgUtTRIQ1l9bww4EfCIsNo7NbZz6o/QElrbPOIBt/4QLBw4YTe/gwNk2a4PDVSCzLl8+yvKZp2uNKBwqAxh9lXObSFFyacvbmWUbvHc2hG4fwsPdgUotJeJb2zLIqSUwkfM4cwqZNx6xIEcqPG0ux55/XSfw0TXti6UABzD0xFw97j3RZWzcHbGbuibkcCzuGnZUdXzX8ihervJhhKtK0Yk+cJHjYMOLPnKFo+3aUGzoUi1JZP7mtaZr2JNCBAvCw9zBlbfUt58vEAxP59dSvAHSv3p33fN7DrlDWWWQNcXGETZtG+NxfsChZEqepUyj6zEOnutI0TXss6EDBf1lbP9r8EYUtCnMj9gZuxd0Y02QM1UpWy3bbmP37CR42nIQrV7Dr8hJlBw/GvFixbLfRNE17kuhAkaJayWrEJsdyJ/EOLSq0YFKLSdn2KyRHRXHj+++5tWgxlk5OVPxlLjYNsp6oSNM07Umlx2mmOHvzLNbm1vRx78ORG0fYf31/lmWjtm7l4nPPc2vxEkq+1hvXVSt1kNA07amlryiAfcH7GLR1EJNaTMLPwY/Gjo3TzTSXKikigpAxY4hc9TdWVSrjvGghhX188q/hmqZpj4C+ogBOhJ9IFxRS+yxOhJ8AjOk3Itet4+KzHYlcu45S776Ly19/6SChaVqBkC/zUeS1+52PIjuJITe4/vXXRG3ciLWHBw7fjsK6WvYd3JqmaU+a7OajyJcrCqXUeKXUGaXUMaXUcqVU8SzKtVNKnVVK+SulPnuUbRQRIpYt42LHjkTv2EGZTz/FefEiHSQ0TStw8uvW03rAQ0S8gHPA53cXUEqZA9OA9kBNoIdSqmZeNCZ89myi9+w1vU+4epVLnV/i+vAvsa5eHddVK7F/oy/KQnfpaJpW8ORLoBCRf0UkKeXtHsApk2J+gL+IXBSRBGAx8EJetCd17uqoXbsJnzePi892JP70aUq89hoVf52HVaVKebFbTdO0J8Lj8CdyX2BJJssdgatp3gcCeZJ/26Z+PRxGjeLqW29BcjJYWlL+hx+w69A+L3anaZr2RMmzKwql1Aal1IlMXi+kKTMUSAJ+z6yKTJZl2fOulOqnlDqglDoQGhp63+21bdmCQq6uANi/+YYOEpqmaSny7IpCRLJNdqSUeg3oCLSSzIdeBQIV0rx3AoKy2d8sYBYYRz3db3tj9u4jKSyMUu/2J2LRYmzq1dcTCGmappF/o57aAUOA50UkJoti+wE3pZSLUsoK6A6syov2RO/Za5qruvQHH+A4cSLXBg5M18GtaZpWUOXXqKepQFFgvVLqiFJqJoBSqrxSai1ASmf3AOAf4DSwVERO5kVj4k4cx3HixEznrtY0TSvo9AN3mqZp2uP3wJ2maZr25NCBQtM0TcuWDhSapmlatnSg0DRN07KlA4WmaZqWrady1JNSKhS48oCblwLCcrE5uUW36/7odt0f3a778zS2q5KIlM5sxVMZKB6GUupAVkPE8pNu1/3R7bo/ul33p6C1S9960jRN07KlA4WmaZqWLR0oMpqV3w3Igm7X/dHtuj+6XfenQLVL91FomqZp2dJXFJqmaVq2dKDQNE3TslUgAoVSqqRSar1S6nzKvyWyKDdXKXVDKXUip9srpT5XSvkrpc4qpdrmUbvapdTvr5T6LM3yJSlp2o8opS4rpY6kLHdWSsWmWTfzEbdrpFLqWpr9d0izLj/P13il1Bml1DGl1HKlVPGU5Q90vrLaT5r1Sik1OWX9MaVU7Ry0MUfHmBftUkpVUEptVkqdVkqdVEp9mGabLD/TvG5XyrrLSqnjKfs+kGZ5fp6vamnOxxGlVKRS6qOUdY/ifFVXSu1WSsUrpQblZNsHPl8i8tS/gO+Az1J+/gwYl0W5pkBt4EROtgdqAkeBQoALcAEwz812AeYp9boCVin7q5lJue+BL1N+dr77GHL7fGXXLmAkMCiTbfL1fAFtAIuUn8el+Rzv+3zl5HMBOgDrME7rWx/Ym4M25ui7mkftcgBqp/xcFDh3r8/0UbQrZd1loNSDfCfysl131XMd40Nrj+p8lQHqAt+m3VdefL8KxBUF8ALwa8rPvwIvZlZIRLYBN+9j+xeAxSISLyKXAH/AL5fb5Qf4i8hFEUkAFqdsZ6KUUsDLwKL72HeetyuLevPtfInIv2KcEAtgD8bpdR9UTo7/BWC+GO0BiiulHO6xbY6+q3nRLhEJFpFDACJyB+OEYY73uf9cb9c96s2383VXmVbABRF50IwQ990uEbkhIvuBxPvY9oHOV0EJFGVFJBgg5d8yubS9I3A1TblA7u8/Vk7alZN9NAFCROR8mmUuSqnDSqmtSqkm99Gm3GrXgJTL9LlpLm8fl/MF0BfjX4mp7vd85WQ/WZXJbtuH/a4+TLtMlFLOQC0g7XzAmX2mj6pdAvyrlDqolOqXpsxjcb4wTtV89x9qeX2+HmTbBzpfFjnc8WNPKbUBKJfJqqF5udtMlqUbb5wL7brnPoAepP+SBgMVRSRcKVUHWKGUcheRyEfUrhnANynvv8F4W6zvPbZ5FO1K3cdQIAn4PWXRPc/Xg+wnmzI52fZBPUy7jCuVsgX+BD5Kcw6y+kwfVbsaiUiQUqoMximUz6TcAXhYuXG+rIDngc/TrH8U5ysvts3UUxMoROSZrNYppUJSL61TLhlv3Gf1WW0fCFRIU84JCMrldmW7D6WUBdAZqJNmn/FAfMrPB5VSF4CqwIE0ZfKsXSISkqaun4HVOTmWvG5XSh2vAR2BVpJyozYn5+t+93OPMlbZbPuw39WHaRdKKUuMQeJ3EfkrtUA2n+kjaZeIpP57Qym1HOPtlW3k8/lK0R44lPYcPaLz9SDbPtD5Kii3nlYBr6X8/BqwMpe2XwV0V0oVUkq5AG7Avlxu137ATSnlkvKXS/eU7VI9A5wRkcDUBUqp0kop85SfXVPadfFRteuu+7edgNRRZPl6vpRS7YAhwPMiEpO6wQOer3t9Lqnt7a2M6gO3Uy73s9v2Yb+rD9yulL6uOcBpEfkh7QbZfKaPol02SqmiKe2wwTgoIe13Kl/OV5r1d1/RP6rz9SDbPtj5ykmP95P+AuyBjcD5lH9LpiwvD6xNU24RxtsQiRij8hvZbZ+ybijGEQZngfZ51K4OGEegXACG3lXHPOCdu5a9BJzEONrhEPDco2wX8BtwHDiW8sV0eBzOF8bO86vAkZTXzIc5X5ntB3gn9fPAeAtgWsr644BvDtqY5XftPs7TA7ULaIzxFsWxNOeow70+00fQLteUz+Zoyuf0WJyvlHVFgHDA7q46H8X5Kofx91QkcCvl52J58f3SKTw0TdO0bBWUW0+apmnaA9KBQtM0TcuWDhSapmlatnSg0DRN07KlA4WmaZqWLR0oNO0+KGOm2RMpP/uoB8gK+oD7/VEp1VQZs5KOuWudj1LqdMrPGx4gXYSmZUsHCk17cD4Yx6vnKaVUSaC+GFNWLAK63VWkO7Aw5effgHfzuk1awaIDhVagKaXGKaXeTfN+pFLqk5SncMcrpU4o4zwI3e7azgr4GuimjPMNdFNK+SmldiljcsFdSqlqKWWLKKWWKmOCuCVKqb1KKd+UdW2UcU6BQ0qpZcqYZ+luXYD/AYjIWeCWUqpemvUvY8wQCsaHu3rk0unRNEAHCk1bTPq/0F8GlmHMn+UDeGNMkzI+bVoGMaZv/hJYIiI+IrIEOAM0FZFaKetGpxR/F4gQES+MCeLqACilSgHDgGdEpDbG3FIfZ9LGRsDBNO8XYbyKICWlRLikZA4WkQigkFLK/oHOhqZl4qlJCqhpD0JEDiulyiilygOlMf5CD1BKDQQWiUgyxkRqWzFOEnMsm+rsgF+VUm4YU2FYpixvDExK2d8JpVRqHfUxTua005hmCStgdyb1OgChad4vBnYppT4h8/TWNzCmNQm/5wnQtBzQgULT4A+Mt3fK8d8tnMxSNd/LN8BmEemkjPM5bLlHXQpYLyL3ulUUC1invhGRq0qpy0AzjHmqGtxV3jplG03LFfrWk6YZg0N3jMHij5Rl2zD2P5grpUpjnCb37ky3dzBOGZrKDriW8vPraZbvwHhLC6VUTcAzZfkeoJFSqkrKuiJKqaqZtO80UOWuZYuAiRhnVUubOVhhDHiXsz5cTbs/OlBoBZ6InMT4C/+a/Jc+ejnG20xHgU3AYBG5ftemm4GaqZ3ZGOcjHqOU2olx3uJU04HSKbechqTUe1tEQjEGlEUp6/YA1TNp4hqg+V3LlgHu/HcFlKoOsEf+m/JV0x6azh6raXksZa4LSxGJU0pVxpjeuWpKh3hO69gBdBSRW/coNwlYJSIbH6bNmpaW7qPQtLxXBNisjLPHKaD//QSJFJ8AFTHOO5CdEzpIaLlNX1FomqZp2dJ9FJqmaVq2dKDQNE3TsqUDhaZpmpYtHSg0TdO0bOlAoWmapmXr/yet1Vxx+0WvAAAAAElFTkSuQmCC", - "text/plain": [ - "<Figure size 432x288 with 1 Axes>" - ] - }, - "metadata": { - "needs_background": "light" - }, - "output_type": "display_data" - }, - { - "data": { - "image/png": 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JgpIkdZIFJUnqJAtKktRJFpQkqZMsKElSJ1lQkqROsqAkSZ1kQUmSOsmCkiR1kgUlSeokC0qS1EkWlCSpkywoSVInWVCSpE6yoCRJnWRBSZI6yYKSJHWSBSVJ6iQLSpLUSRaUJKmThlJQSU5PckOSDTuZ58gklyW5Msklw8glSequYY2gzgCO3dGbSQ4ATgWeU1W/Dxw3nFiSpK4aSkFV1aXAjTuZZTlwblVtaue/YRi5JEnd1ZVjUAcBByb5tyRrk7xkRzMmOSHJaJLRLVu2DDGiJGmYulJQc4AnAc8GjgH+JslB25uxqk6rqpGqGpk3b94wM0qShmjOdAdobQa2VtVtwG1JLgUOBb4/vbEkSdOlKyOozwJPTTInyQOApcDGac4kSZpGQxlBJTkHOBKYm2Qz8E5gb4CqWlVVG5OcD6wH7gI+WlU7PCVdkrTnG0pBVdXxU5jnZODkIcSRJM0AXdnFJ0nSNiwoSVInWVCSpE6yoCRJnWRBSZI6yYKSJHWSBSVJ6iQLSpLUSRaUJKmTLChJUidZUJKkTrKgJEmdZEFJkjrJgpIkdZIFJUnqJAtKktRJFpQkqZMsKElSJ1lQkqROsqAkSZ1kQUmSOsmCkiR1kgUlSeqkWVlQqy4ZY/XY1m2mrR7byqpLxqYpkSRpsllZUIvn78+JZ6+7u6RWj23lxLPXsXj+/tOcTJI0bs50B5gOyxbNZeXyJZx49jpWLF3AWWs2sXL5EpYtmjvd0SRJrVk5goKmpFYsXcApF13NiqULLCdJ6phZW1Crx7Zy1ppNvO6oR3PWmk33OCYlSZpes7Kgxo85rVy+hDccffDdu/ssKUnqjllZUOs337zNMafxY1LrN988zckkSeNSVdOdYbeNjIzU6OjodMeQJN0LSdZW1cjk6bNyBCVJ6j4LSpLUSRaUJKmTLChJUidZUJKkTprRZ/El2QJcO905dmAuMNO+WGXm4TDzcJh58PqV9/eqat7kiTO6oLosyej2TpvsMjMPh5mHw8yDN+i87uKTJHWSBSVJ6iQLanBOm+4Au8HMw2Hm4TDz4A00r8egJEmd5AhKktRJFpQkqZMsqN2U5JFJLk6yMcmVSV7fTj80yTeSXJHk80keOGGZxe17V7bv37+reZPsneTMdvrGJG8bVtYJme+f5FtJLm8zv7ud/qAkFyT5QfvzwAnLvC3J1Um+l+SYrmdO8kdJ1ra/57VJjup65gnLLUhya5I3zoTM07n97U7mjm+Dx7Wv70oyMmmZ/m2DVeVjNx7Aw4Ants/3A74PPA74NnBEO/0VwHvb53OA9cCh7esHA3t1OO9y4JPt8wcAPwIWDvl3HGDf9vnewBrgcOCDwFvb6W8FPtA+fxxwOXA/4FHA2DB/x7uZeQnw8Pb544GfTMPf5Z4yT1ju08CngDd2PfN0b3+7mbnL2+AhwMHAvwEjE+bv6zboCGo3VdX1VfWd9vktwEbgETR/aJe2s10A/HH7/GhgfVVd3i7zH1V1Z4fzFrBPkjnA7wC/Bn4+rLxtzqqqW9uXe7ePAp4LnNlOPxN4Xvv8uTQb9K+q6hrgauCw4SXuPXNVrauq69rpVwL3T3K/4SXerd8zSZ4H/JAm89DtRuZp3f7az+w1c2e3waraWFXf284ifd0GLag+SLKQ5l/Ca4ANwHPat44DHtk+PwioJF9O8p0kbx560NYU8/4f4DbgemAT8A9VdeNwk0KSvZJcBtwAXFBVa4CHVtX10BQv8JB29kcAP56w+OZ22lD1mHmiPwbWVdWvhha21UvmJPsAbwHePeycE/X4e+7E9tdj5i5vgzvS123QgrqXkuxLs6vjpKr6Oc1ustckWUuzK+3X7axzgKcAL25/Pj/J0zuc9zDgTuDhNEP1v0ryn4adt6rurKonAPOBw5I8fiezZ3urGEiwnegxMwBJfh/4APCXA463XT1mfjfwjxP+ZT0teszcie2vx8yzfhu0oO6FJHvT/M/+E1V1LkBVXVVVR1fVk4BzaPbBQvMviUuqamtV/QL4IvDEDuddDpxfVXdU1Q3A14Fpu0ZYVd1Es7/7WOCnSR4G0P68oZ1tM78dAUKzQV3HNJliZpLMBz4DvKSqxu65puGZYualwAeT/Ag4CXh7khOHnXVcD383pnX7m2iKmbu8De5IX7dBC2o3JQnwMWBjVX14wvTx3SD3Ad4BrGrf+jKwOMkD2n3KRwDf7XDeTcBRaexDc2D0qmHlbTPNS3JA+/x3gGe0GT4HvLSd7aXAZ9vnnwP+NMn9kjwKeAzwrS5nbuf9AvC2qvr6MLOO6zVzVT21qhZW1ULgfwDvq6qVXc7MNG9/u5m5y9vgjvR3G5zq2RQ+7nF2y1Nohq7rgcvax7OA19OcIfd94P20V+tol1lBc1B5A/DBLucF9qU5Q+tKmg35TdPwO14MrGszbwD+tp3+YOBC4AftzwdNWOavaUaB3wOe2fXMNP8ouG3Cn8llwEO6nHnSsu9ies7i252/G9O2/e3m340ub4PPpxkt/Qr4KfDlCcv0bRv0UkeSpE5yF58kqZMsKElSJ1lQkqROsqAkSZ1kQUmSOsmC0qyW5IAkr57uHFOR5KQkDxjg+p+X5G/b5+9Ke5Xy9orWFyR5Z5L7Jrm0/S6RNFAWlGa7A4BOFFT7hcydbZMn0VzVupd19lIkbwZOnbT8fWmuPrK2qt5dVb+m+a7On/SSQ9odFpRmu/cDi5JcluRkgCRvSvLtJOvz2/vfLExyVZKPJtmQ5BNJnpHk62nu43NYO9+7kvyvJBe10/9i/IN2st6NSU4FvgM8MslHkoxm2/vvvI7mmmwXJ7m4nXbrhHW/MMkZ7fMzkny4ne8DSRYlOT/N/ab+PcljJ/8SkhwE/Kqqtk6YPAf4JPCDqnrrhOnn0VzTThooh+ma7d4KPL6ai2GS5Giay7McRnPhy88l+S80l515NM0V30+guY/WcpordDwHeDu/vU3CYprL0uwDrEvyBZp7Pe1ovQcDL6+qV7cZ/rqqbkyyF3BhksVVdUqSNwBPm1QiO3IQ8IyqujPJhcCrquoHSZbSjJIm3xjxD2kKcqI3A1+tqpMmTd8APHkKGaR7xYKStnV0+1jXvt6Xplg2AddU1RUASa4ELqyqSnIFsHDCOj5bVb8EftmOYg6jKbIdrffaqvrmhOVflOQEmu3zYTQ3gVvf43/Hp9py2hdYBnyquRwj0NxMbrKHAVsmTfsa8AdJDqqq749PbNf76yT7VXNvMWkgLChpWwH+vqr+ZZuJzT20Jt6n6a4Jr+9i221p8vXDahfrvW3C60cBbwSeXFU/a3fb7ejW5BM/Z/I84+u8D3DT+AhxJ34J7D9p2qU0N9D7UpKn1m9vrAhNyd2+i3VK94rHoDTb3UJzH6xxXwZe0Y48SPKItFd878Fz2zPfHgwcSbM7cKrrfSBNudyc5KHAM3eS9adJDmlPrHj+9oJUc8+va5Ic135ukhy6nVk30uzCnLz8p4GTgfMnXNX6wcCWqrpjR78AqR8cQWlWq6r/aE902AB8qarelOQQ4BvtLrFbaa6C3cvtwb9FcwuNBcB725HHdVNZb1VdnmQdzRWsf0hzD6Bxp9GMZq6vqqfRHD/7vzR3MN1As9twe14MfCTJO2hu2f1J4PJJ81wKfChJatIVpKtqVZLfpTludjTwNJr7KUkD5dXMpT5K8i7g1qr6h+nO0qsk/wR8vqq+uov5zqW5f9X3hpNMs5W7+CSNex+7+J5V+72o8ywnDYMjKElSJzmCkiR1kgUlSeokC0qS1EkWlCSpkywoSVIn/X8ke/rCldJ0JwAAAABJRU5ErkJggg==", - "text/plain": [ - "<Figure size 432x288 with 1 Axes>" - ] - }, - "metadata": { - "needs_background": "light" - }, - "output_type": "display_data" - } - ], - "source": [ - "stdColors = plt.rcParams['axes.prop_cycle'].by_key()['color']\n", - "fitmodel = lmfit.models.LinearModel()\n", - "\n", - "resistances = []\n", - "plt.figure()\n", - "for i,temperature in enumerate(temperatures):\n", - " plt.plot(voltages, currents[i*len(voltages):(i+1)*len(voltages)], 'x', label=f'T = {temperature} K', color=stdColors[i])\n", - " result = fitmodel.fit(currents[i*len(voltages):(i+1)*len(voltages)], x=voltages)\n", - " plt.plot(voltages, result.best_fit, color=stdColors[i])\n", - " \n", - " resistances.append(result.params['slope'].value)\n", - " \n", - "plt.legend()\n", - "plt.xlabel('voltage (V)')\n", - "plt.ylabel('current (A)')\n", - "\n", - "plt.figure()\n", - "plt.plot(np.array(temperatures), resistances, 'x')\n", - "plt.xlabel('temperature (K)')\n", - "plt.ylabel('resistance ($\\Omega$)')\n", - "plt.tight_layout()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "2e27215b-b860-4e7e-8133-3398e72d462c", - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.9.7" - }, - "vscode": { - "interpreter": { - "hash": "87f5da4a2ff473bca99f340815244c4c037408ffc7defb627265e8f3f8a2a06e" - } - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/examples/data/iv_temp/IV_temp.mapping.json b/examples/data/iv_temp/IV_temp.mapping.json deleted file mode 100644 index e33c9a43ab9b3f6ac3826a15a4687bef15037e9f..0000000000000000000000000000000000000000 --- a/examples/data/iv_temp/IV_temp.mapping.json +++ /dev/null @@ -1,46 +0,0 @@ -{ - "/@default": "entry", - "/ENTRY[entry]/@default": "data", - "/ENTRY[entry]/DATA[data]/current_295C": {"link": "/entry/instrument/environment/current_sensor/value", "shape": "0:21"}, - "/ENTRY[entry]/DATA[data]/current_300C": {"link": "/entry/instrument/environment/current_sensor/value", "shape": "21:42"}, - "/ENTRY[entry]/DATA[data]/current_305C": {"link": "/entry/instrument/environment/current_sensor/value", "shape": "42:63"}, - "/ENTRY[entry]/DATA[data]/current_310C": {"link": "/entry/instrument/environment/current_sensor/value", "shape": "63:84"}, - "/ENTRY[entry]/DATA[data]/voltage": {"link": "/entry/instrument/environment/voltage_controller/value"}, - "/ENTRY[entry]/DATA[data]/current": "/currents_stack", - "/ENTRY[entry]/DATA[data]/temperature": {"link": "/entry/instrument/environment/temperature_controller/value"}, - "/ENTRY[entry]/DATA[data]/@axes": ["voltage"], - "/ENTRY[entry]/DATA[data]/@signal": "current_295C", - "/ENTRY[entry]/DATA[data]/@auxiliary_signals": ["current_300C", "current_305C", "current_310C"], - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/voltage_controller/calibration_time": "/metadata_start/time", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/voltage_controller/run_control": 0, - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/voltage_controller/value": "/voltages", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/voltage_controller/value/@units": "V", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/temperature_controller/calibration_time": "/metadata_start/time", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/temperature_controller/run_control": 0, - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/temperature_controller/value": "/temperatures", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/temperature_controller/value/@units": "°C", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/calibration_time": "/metadata_start/time", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/run_control": 0, - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/value": "/currents", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/value/@units": "A", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/independent_controllers": ["voltage_controller", "temperature_control"], - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/measurement_sensors": ["current_sensor"], - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/NXpid[heating_pid]/description": "The heating current is controlled by a virtual PID device (internally in EPICS). The input value for the PID is the measured temperature of the sample. The output of the PID is the heating current.", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/NXpid[heating_pid]/pv_sensor/value_log/value": {"link": "/entry/instrument/environment/current_sensor/value"}, - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/NXpid[heating_pid]/setpoint": {"link": "/entry/instrument/environment/temperature_controller/value"}, - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/NXpid[heating_pid]/K_p_value": "/metadata_start/device_config/PID_controller/PID_controller_pid_kp/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/NXpid[heating_pid]/K_i_value": "/metadata_start/device_config/PID_controller/PID_controller_pid_ki/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/NXpid[heating_pid]/K_d_value": "/metadata_start/device_config/PID_controller/PID_controller_pid_kd/value", - "/ENTRY[entry]/PROCESS[process]/program": "Bluesky", - "/ENTRY[entry]/PROCESS[process]/program/@version": "/metadata_start/versions/bluesky", - "/ENTRY[entry]/SAMPLE[sample]/name": "/metadata_start/sample/Name", - "/ENTRY[entry]/SAMPLE[sample]/atom_types": "Si, C", - "/ENTRY[entry]/USER[user]/email": "/metadata_start/user/E-Mail", - "/ENTRY[entry]/USER[user]/name": "/metadata_start/user/Name", - "/ENTRY[entry]/definition": "NXiv_temp", - "/ENTRY[entry]/definition/@version": "1", - "/ENTRY[entry]/experiment_identifier": "/metadata_start/uid", - "/ENTRY[entry]/experiment_description": "A simple IV temperature experiment.", - "/ENTRY[entry]/start_time": "/metadata_start/time" - -} diff --git a/examples/data/iv_temp/IV_temp.pickle b/examples/data/iv_temp/IV_temp.pickle deleted file mode 100644 index 2202b023aade6d5ac50ed4bba7f2ed5de43b5788..0000000000000000000000000000000000000000 Binary files a/examples/data/iv_temp/IV_temp.pickle and /dev/null differ diff --git a/examples/data/iv_temp/IV_temp.schema.archive.yaml b/examples/data/iv_temp/IV_temp.schema.archive.yaml deleted file mode 100644 index 27ac6e0fe3be377c6458ee9a7bf7fb648a803460..0000000000000000000000000000000000000000 --- a/examples/data/iv_temp/IV_temp.schema.archive.yaml +++ /dev/null @@ -1,18 +0,0 @@ -definitions: - name: "IV Temp ELN Example" - sections: - IV_TEMP: - base_sections: - - "pynxtools.nomad.dataconverter.NexusDataConverter" - - "nomad.datamodel.data.EntryData" - m_annotations: - template: - reader: json_map - nxdl: NXiv_temp - input_files": [ - "IV_temp.mapping.json", - "IV_temp.pickle" - ] - output: IV_temp.nxs - eln: - hide: [] diff --git a/examples/data/iv_temp/README.md b/examples/data/iv_temp/README.md deleted file mode 100644 index 5c37f05e76b0325ca5ed941290a74d72536800bb..0000000000000000000000000000000000000000 --- a/examples/data/iv_temp/README.md +++ /dev/null @@ -1,30 +0,0 @@ - - -# Introduction - -This is an example of a PID controlled sensor sweep scan. The temperature is set using a PID controller. Then for the set temperature a voltage sweep is performed. For each of the voltages, the current is measured. This is repeated for a given list of temperatures. - -This specific data was capured using a Bluesky controlled system. This was then saved into a binary file using Pickle. This example shows how such a dataset could be converted using the JSONMapReader of the NexusParser. -The data is mapped on to a Nexus application definition for IV Temperature measurements, [NXiv_temp](https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/classes/contributed_definitions/NXiv_temp.html#nxiv-temp). - -# Viewing uploaded data - -Below, you find an overview of your uploaded data. -Click on the `> /` button to get a list of your data or select **FILES** from the top menu of this upload. -You may add your own files to the upload or experiment with the pre-existing electronic lab book example. -The ELN follows the general structure of NOMAD ELN templates and you may refer to the [documentation](https://nomad-lab.eu/prod/v1/staging/docs/archive.html) or a [YouTube tutorial](https://youtu.be/o5ETHmGmnaI) (~1h) -for further information. -When the ELN is saved a NeXus file will be generated from the provided example data. -You may also view your supplied or generated NeXus files here with the H5Web viewer. -To do so open the **FILES** tab and just select a `.nxs` file. - -# Using a Jupyter Notebook - -This example comes with a very simple Jupyter Notebook that shows how one could easily get access to a Python environment with access to all your data in one place. -To give this a go, click the **FILES** tab and select `iv_temp.ipynb`. Feel free to modify this or just create a new one to try! - -# Where to go from here? - -If you're interested in using this pipeline and NOMAD in general you'll find support at [FAIRmat](https://www.fairmat-nfdi.eu/fairmat/consortium). - -If you have any questions about this example you may contact [Sherjeel Shabih](https://www.fairmat-nfdi.eu/fairmat/fairmat_/fairmatteam) from the FAIRmat consortium. diff --git a/examples/data/mpes/E1 Convert to NeXus.ipynb b/examples/data/mpes/E1 Convert to NeXus.ipynb deleted file mode 100644 index 921df2e3d2e00ec83be8fd4bf07b465a5381d526..0000000000000000000000000000000000000000 --- a/examples/data/mpes/E1 Convert to NeXus.ipynb +++ /dev/null @@ -1,161 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Converting Multidimensional Photoemission Spectroscopy (MPES) data into the NeXus format" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "This example shows how to convert x-array based h5 measurement files as generated by the [preprocessing output](https://www.nature.com/articles/s41597-020-00769-8) of the software used at the Fritz-Haber Institute into the [MPES NeXus format](https://manual.nexusformat.org/classes/contributed_definitions/NXmpes.html#nxmpes).\n", - "For an example on how to generate such a h5 measurement file please refer to the [postprocessing example](./E2%20ARPES%20postprocessing.ipynb)." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Download the data\n", - "Since the provided datafile is comparably large (~200MB) it is not directly provided with the example.\n", - "You can [download](https://zenodo.org/record/7573825/files/MoTe2.h5?download=1) it from zenodo. Place the file in the directory of this notebook afterwards. Under Linux, macOS and in a NORTH container you can directly use the cell below to download the file with curl." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [ - "skip-execution" - ] - }, - "outputs": [], - "source": [ - "! curl -o MoTe2.h5 \"https://zenodo.org/records/7573825/files/MoTe2.h5?download=1\"" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Convert the file to NeXus\n", - "To convert the available files to the NeXus format we use the convert function readily supplied by pynxtools.\n", - "It uses the downloaded measurement file, a json config file and optionally an electronic lab notebook (ELN) yaml file that is used in the [binning of WSe2 example](./E2%20Binning%20of%20WSe2.ipynb).\n", - "The json config file maps specific metadata from the h5 measurement file to the nxs file, i.e. a pressure reading which automatically gets collected during measurement.\n", - "The ELN is a file which supplies additional metadata which is written into the NeXus file.\n", - "This is data which is not collected automatically, such as the person conducting the experiment.\n", - "It can be written manually or generated, e.g. by the NOMAD ELN functionality.\n", - "\n", - "The convert command may also be executed in the command line with the command `dataconverter`:\n", - "```\n", - "dataconverter \\\n", - " --reader mpes \\\n", - " --nxdl NXmpes \\\n", - " --output MoTe2.mpes.nxs \\\n", - " MoTe2.h5 \\\n", - " config_file.json\n", - "```" - ] - }, - { - "cell_type": "code", - "execution_count": 1, - "metadata": {}, - "outputs": [], - "source": [ - "from pynxtools.dataconverter.convert import convert" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "The input parameters are defined as follows:\n", - "\n", - "**reader**: The specific reader which gets called inside pynxtools. This is supplied in the pynxtools python code. If you create a specific reader for your measurement file it gets selecetd here. If you use the binning procedure from FHI to generate a xarray h5 file you should use the reader called `mpes`.\n", - "\n", - "**nxdl**: The specific nxdl file to be used. For MPES this should always be `NXmpes` or one of its subdefinitions of the form `NXmpes_<name>`.\n", - " \n", - "**output**: The output filename of the NeXus file." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "convert(input_file=[\"MoTe2.h5\", \"config_file.json\"],\n", - " reader='mpes',\n", - " nxdl='NXmpes',\n", - " output='MoTe2.mpes.nxs')" - ] - }, - { - "cell_type": "markdown", - "metadata": { - "tags": [] - }, - "source": [ - "## View the data with H5Web\n", - "H5Web is a tool for visualizing any data in the h5 data format. Since the NeXus format builds opon h5 it can be used to view this data as well. We just import the package and call H5Web with the output filename from the convert command above. For an analysis on NeXus data files please refer to [analysis example](./E3%20pyARPES%20analysis.ipynb).\n", - "\n", - "You can also view this data with the H5Viewer or other tools from your local filesystem." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from jupyterlab_h5web import H5Web" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "H5Web('MoTe2.mpes.nxs')" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.8.12" - }, - "vscode": { - "interpreter": { - "hash": "982c6a11128e6710069266786b6cc2519a098e817123fe996210f6bb9a67eb40" - } - }, - "widgets": { - "application/vnd.jupyter.widget-state+json": { - "state": {}, - "version_major": 2, - "version_minor": 0 - } - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/examples/data/mpes/E2 ARPES postprocessing.ipynb b/examples/data/mpes/E2 ARPES postprocessing.ipynb deleted file mode 100644 index 5382ef714133ef2e27991d6a037a44840023f02b..0000000000000000000000000000000000000000 --- a/examples/data/mpes/E2 ARPES postprocessing.ipynb +++ /dev/null @@ -1,874 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "id": "8ad4167a-e4e7-498d-909a-c04da9f177ed", - "metadata": { - "tags": [] - }, - "source": [ - "# Postprocessing Multidimensional Photoemission Spectroscopy (MPES) data and converting it into the NeXus format\n", - "\n", - "In this example, we pull data from a time-resolved ARPES on WSe2 measurement from Zenodo, and load it into the sed package using functions of the mpes package. Then, we run a conversion pipeline on it, containing steps for visualizing the channels, correcting image distortions, calibrating the momentum space, correcting for energy distortions and calibrating the energy axis. Finally, the data are binned in calibrated axes and stored in the standardised [MPES NExus format](https://fairmat-nfdi.github.io/nexus_definitions/classes/contributed_definitions/NXmpes.html#nxmpes).\n", - "For performance reasons, best store the data on a locally attached storage (no network drive). This can also be achieved transparently using the included MirrorUtil class.\n", - "\n", - "This example works on a rather large dataset (~6GB) and hence it takes some time and resources to execute. If you just want to learn how to convert already processed data in an xarray based h5 file into the NeXus format you may have a look at the simpler [Convert to NeXus example](./E1%20Convert%20to%20NeXus.ipynb), which is runs quicker and has lower requirements.\n", - "\n", - "Further information on the postprocessing pipeline can be found in the [documentation of sed](https://opencompes.github.io/sed/) or in [R.P. Xian et al., Sci Data 7, 442 (2020)](https://www.nature.com/articles/s41597-020-00769-8)." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "fb045e17-fa89-4c11-9d51-7f06e80d96d5", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "import numpy as np\n", - "import matplotlib.pyplot as plt\n", - "import os\n", - "\n", - "import sed\n", - "\n", - "%matplotlib widget" - ] - }, - { - "cell_type": "markdown", - "id": "5d8f092b-df92-4abb-b00c-444f0351efd3", - "metadata": {}, - "source": [ - "## Download RAW data (trARPES data of WSe2)\n", - "\n", - "Here, we just set the main file folder for holding the measurement data." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "e14a45c3-b8d0-4aa0-8469-f2c641fdb236", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "FDIR = f'{os.getcwd()}/data/Scan049_1'\n", - "ECAL = f'{os.getcwd()}/data/energycal_2019_01_08'" - ] - }, - { - "cell_type": "markdown", - "id": "fbbd67d7-2a2b-42ec-ba9e-28c1e64d6dce", - "metadata": {}, - "source": [ - "Since the provided measurement files are rather large (~6GB), they are not directly provided with the example.\n", - "You can [download](https://zenodo.org/record/6369728/files/WSe2.zip) it from zenodo. This may take some time. Place the file in the directory of this notebook afterwards. Under Linux, macOS and in a NORTH container you can directly use the cell below to download the file with curl." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "334632d0-84d1-46fe-a4c0-3966feb1e69a", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "! curl -o WSe2.zip \"https://zenodo.org/records/6369728/files/WSe2.zip\"" - ] - }, - { - "cell_type": "markdown", - "id": "c12a6c18-a6c6-417f-b016-1c7e11fe9116", - "metadata": {}, - "source": [ - "Now we extract the measurement files." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "f79c9e03-7f8a-4917-97f9-bf94fc36270e", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "! unzip WSe2.zip -d data" - ] - }, - { - "cell_type": "markdown", - "id": "42a6afaa-17dd-4637-ba75-a28c4ead1adf", - "metadata": {}, - "source": [ - "## Load Data" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "906abf04-6232-4b72-90f1-3843d51b5108", - "metadata": { - "jupyter": { - "source_hidden": true - }, - "tags": [] - }, - "outputs": [], - "source": [ - "metadata = {}\n", - "# manual Meta data. These should ideally come from an Electronic Lab Notebook.\n", - "#General\n", - "metadata['experiment_summary'] = 'WSe2 XUV NIR pump probe data.'\n", - "metadata['entry_title'] = 'Valence Band Dynamics - 800 nm linear s-polarized pump, 0.6 mJ/cm2 absorbed fluence'\n", - "metadata['experiment_title'] = 'Valence band dynamics of 2H-WSe2'\n", - "\n", - "#User\n", - "# Fill general parameters of NXuser\n", - "# TODO: discuss how to deal with multiple users?\n", - "metadata['user0'] = {}\n", - "metadata['user0']['name'] = 'Julian Maklar'\n", - "metadata['user0']['role'] = 'Principal Investigator'\n", - "metadata['user0']['affiliation'] = 'Fritz Haber Institute of the Max Planck Society'\n", - "metadata['user0']['address'] = 'Faradayweg 4-6, 14195 Berlin'\n", - "metadata['user0']['email'] = 'maklar@fhi-berlin.mpg.de'\n", - "\n", - "#NXinstrument\n", - "metadata['instrument'] = {}\n", - "metadata['instrument']['energy_resolution'] = 140.\n", - "#analyzer\n", - "metadata['instrument']['analyzer']={}\n", - "metadata['instrument']['analyzer']['slow_axes'] = \"delay\" # the scanned axes\n", - "metadata['instrument']['analyzer']['spatial_resolution'] = 10.\n", - "metadata['instrument']['analyzer']['energy_resolution'] = 110.\n", - "metadata['instrument']['analyzer']['momentum_resolution'] = 0.08\n", - "metadata['instrument']['analyzer']['working_distance'] = 4.\n", - "metadata['instrument']['analyzer']['lens_mode'] = \"6kV_kmodem4.0_30VTOF.sav\"\n", - "\n", - "#probe beam\n", - "metadata['instrument']['beam']={}\n", - "metadata['instrument']['beam']['probe']={}\n", - "metadata['instrument']['beam']['probe']['incident_energy'] = 21.7\n", - "metadata['instrument']['beam']['probe']['incident_energy_spread'] = 0.11\n", - "metadata['instrument']['beam']['probe']['pulse_duration'] = 20.\n", - "metadata['instrument']['beam']['probe']['frequency'] = 500.\n", - "metadata['instrument']['beam']['probe']['incident_polarization'] = [1, 1, 0, 0] # p pol Stokes vector\n", - "metadata['instrument']['beam']['probe']['extent'] = [80., 80.]\n", - "#pump beam\n", - "metadata['instrument']['beam']['pump']={}\n", - "metadata['instrument']['beam']['pump']['incident_energy'] = 1.55\n", - "metadata['instrument']['beam']['pump']['incident_energy_spread'] = 0.08\n", - "metadata['instrument']['beam']['pump']['pulse_duration'] = 35.\n", - "metadata['instrument']['beam']['pump']['frequency'] = 500.\n", - "metadata['instrument']['beam']['pump']['incident_polarization'] = [1, -1, 0, 0] # s pol Stokes vector\n", - "metadata['instrument']['beam']['pump']['incident_wavelength'] = 800.\n", - "metadata['instrument']['beam']['pump']['average_power'] = 300.\n", - "metadata['instrument']['beam']['pump']['pulse_energy'] = metadata['instrument']['beam']['pump']['average_power']/metadata['instrument']['beam']['pump']['frequency']#µJ\n", - "metadata['instrument']['beam']['pump']['extent'] = [230., 265.]\n", - "metadata['instrument']['beam']['pump']['fluence'] = 0.15\n", - "\n", - "#sample\n", - "metadata['sample']={}\n", - "metadata['sample']['preparation_date'] = '2019-01-13T10:00:00+00:00'\n", - "metadata['sample']['preparation_description'] = 'Cleaved'\n", - "metadata['sample']['sample_history'] = 'Cleaved'\n", - "metadata['sample']['chemical_formula'] = 'WSe2'\n", - "metadata['sample']['description'] = 'Sample'\n", - "metadata['sample']['name'] = 'WSe2 Single Crystal'\n", - "\n", - "metadata['file'] = {}\n", - "metadata['file'][\"trARPES:Carving:TEMP_RBV\"] = 300.\n", - "metadata['file'][\"trARPES:XGS600:PressureAC:P_RD\"] = 5.e-11\n", - "metadata['file'][\"KTOF:Lens:Extr:I\"] = -0.12877\n", - "metadata['file'][\"KTOF:Lens:UDLD:V\"] = 399.99905\n", - "metadata['file'][\"KTOF:Lens:Sample:V\"] = 17.19976\n", - "metadata['file'][\"KTOF:Apertures:m1.RBV\"] = 3.729931\n", - "metadata['file'][\"KTOF:Apertures:m2.RBV\"] = -5.200078\n", - "metadata['file'][\"KTOF:Apertures:m3.RBV\"] = -11.000425\n", - "\n", - "# Sample motor positions\n", - "metadata['file']['trARPES:Carving:TRX.RBV'] = 7.1900000000000004\n", - "metadata['file']['trARPES:Carving:TRY.RBV'] = -6.1700200225439552\n", - "metadata['file']['trARPES:Carving:TRZ.RBV'] = 33.4501953125\n", - "metadata['file']['trARPES:Carving:THT.RBV'] = 423.30500940561586\n", - "metadata['file']['trARPES:Carving:PHI.RBV'] = 0.99931647456264949\n", - "metadata['file']['trARPES:Carving:OMG.RBV'] = 11.002500171914066" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "77c9e4a2-e6fd-4ab0-bd55-417cc3995e13", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "base_path = '.'\n", - "data_path = f'{base_path}/data'" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "f1f82054", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "# The Scan directory\n", - "fdir = data_path + '/Scan049_1'\n", - "# create sed processor using the config file:\n", - "sp = sed.SedProcessor(\n", - " folder=fdir,\n", - " config=f\"{base_path}/sed_config/mpes_example_config.yaml\",\n", - " metadata=metadata,\n", - " collect_metadata=True,\n", - " verbose=True,\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "50d0a3b3", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "# Apply jittering to X, Y, t, ADC columns.\n", - "# Columns are defined in the config, or can be provided as list.\n", - "sp.add_jitter()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "0a0d336b", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "# Plot of the count rate through the scan\n", - "rate, secs = sp.loader.get_count_rate(range(100))\n", - "plt.plot(secs, rate)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "dfb42777", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "# The time elapsed in the scan\n", - "sp.loader.get_elapsed_time()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "fb074f29", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "# Inspect data in dataframe Columns:\n", - "# axes = ['X', 'Y', 't', 'ADC']\n", - "# bins = [100, 100, 100, 100]\n", - "# ranges = [(0, 1800), (0, 1800), (130000, 140000), (0, 9000)]\n", - "# sp.view_event_histogram(dfpid=1, axes=axes, bins=bins, ranges=ranges)\n", - "sp.view_event_histogram(dfpid=2)" - ] - }, - { - "cell_type": "markdown", - "id": "70aa4343", - "metadata": {}, - "source": [ - "## Distortion correction and Momentum Calibration workflow\n", - "### Distortion correction\n", - "#### 1. step: \n", - "Bin and load part of the dataframe in detector coordinates, and choose energy plane where high-symmetry points can well be identified. Either use the interactive tool, or pre-select the range:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "76bf8aad", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "#sp.bin_and_load_momentum_calibration(df_partitions=20, plane=170)\n", - "sp.bin_and_load_momentum_calibration(df_partitions=100, plane=33, width=10, apply=True)" - ] - }, - { - "cell_type": "markdown", - "id": "fee3ca76", - "metadata": {}, - "source": [ - "#### 2. Step:\n", - "Next, we select a number of features corresponding to the rotational symmetry of the material, plus the center. These can either be auto-detected (for well-isolated points), or provided as a list (these can be read-off the graph in the cell above).\n", - "These are then symmetrized according to the rotational symmetry, and a spline-warping correction for the x/y coordinates is calculated, which corrects for any geometric distortions from the perfect n-fold rotational symmetry." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "fd9666c5", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "#features = np.array([[203.2, 341.96], [299.16, 345.32], [350.25, 243.70], [304.38, 149.88], [199.52, 152.48], [154.28, 242.27], [248.29, 248.62]])\n", - "#sp.define_features(features=features, rotation_symmetry=6, include_center=True, apply=True)\n", - "# Manual selection: Use a GUI tool to select peaks:\n", - "#sp.define_features(rotation_symmetry=6, include_center=True)\n", - "#sp.generate_splinewarp(rotation_symmetry=6, include_center=True, fwhm=10, sigma=12, sigma_radius=4)\n", - "# Autodetect: Uses the DAOStarFinder routine to locate maxima.\n", - "# Parameters are:\n", - "# fwhm: Full-width at half maximum of peaks.\n", - "# sigma: Number of standard deviations above the mean value of the image peaks must have.\n", - "# sigma_radius: number of standard deviations around a peak that peaks are fitted\n", - "sp.define_features(rotation_symmetry=6, auto_detect=True, include_center=True, fwhm=10, sigma=12, sigma_radius=4, apply=True)" - ] - }, - { - "cell_type": "markdown", - "id": "f7519ff8", - "metadata": {}, - "source": [ - "#### 3. Step: \n", - "Generate nonlinear correction using splinewarp algorithm. If no landmarks have been defined in previous step, default parameters from the config are used" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "d27cd7a4", - "metadata": {}, - "outputs": [], - "source": [ - "# Option whether a central point shall be fixed in the determiantion fo the correction\n", - "sp.generate_splinewarp(include_center=True)" - ] - }, - { - "cell_type": "markdown", - "id": "4211ac21", - "metadata": {}, - "source": [ - "#### Optional (Step 3a): \n", - "Save distortion correction parameters to configuration file in current data folder: " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "7f32988f", - "metadata": {}, - "outputs": [], - "source": [ - "# Save generated distortion correction parameters for later reuse\n", - "sp.save_splinewarp()" - ] - }, - { - "cell_type": "markdown", - "id": "b5e69ffa", - "metadata": {}, - "source": [ - "#### 4. Step:\n", - "To adjust scaling, position and orientation of the corrected momentum space image, you can apply further affine transformations to the distortion correction field. Here, first a postential scaling is applied, next a translation, and finally a rotation around the center of the image (defined via the config). One can either use an interactive tool, or provide the adjusted values and apply them directly." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "62abfa41", - "metadata": {}, - "outputs": [], - "source": [ - "#sp.pose_adjustment(xtrans=14, ytrans=18, angle=2)\n", - "sp.pose_adjustment(xtrans=8, ytrans=7, angle=-4, apply=True)" - ] - }, - { - "cell_type": "markdown", - "id": "a78a68e9", - "metadata": {}, - "source": [ - "#### 5. Step:\n", - "Finally, the momentum correction is applied to the dataframe, and corresponding meta data are stored" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "845f002d", - "metadata": {}, - "outputs": [], - "source": [ - "sp.apply_momentum_correction()" - ] - }, - { - "cell_type": "markdown", - "id": "d9810488", - "metadata": {}, - "source": [ - "### Momentum calibration workflow\n", - "#### 1. Step:\n", - "First, the momentum scaling needs to be calibtrated. Either, one can provide the coordinates of one point outside the center, and provide its distane to the Brillouin zone center (which is assumed to be located in the center of the image), one can specify two points on the image and their distance (where the 2nd point marks the BZ center),or one can provide absolute k-coordinates of two distinct momentum points.\n", - "\n", - "If no points are provided, an interactive tool is created. Here, left mouse click selectes the off-center point (brillouin_zone_cetnered=True) or toggle-selects the off-center and center point." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "a358f07d", - "metadata": {}, - "outputs": [], - "source": [ - "k_distance = 2/np.sqrt(3)*np.pi/3.28 # k-distance of the K-point in a hexagonal Brilloiun zone\n", - "#sp.calibrate_momentum_axes(k_distance = k_distance)\n", - "point_a = [308, 345]\n", - "sp.calibrate_momentum_axes(point_a=point_a, k_distance = k_distance, apply=True)\n", - "#point_b = [247, 249]\n", - "#sp.calibrate_momentum_axes(point_a=point_a, point_b = point_b, k_coord_a = [.5, 1.1], k_coord_b = [1.3, 0], equiscale=False" - ] - }, - { - "cell_type": "markdown", - "id": "1a3697b1", - "metadata": {}, - "source": [ - "##### Optional (Step 1a): \n", - "Save momentum calibration parameters to configuration file in current data folder: " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "86bedfa7", - "metadata": {}, - "outputs": [], - "source": [ - "# Save generated momentum calibration parameters for later reuse\n", - "sp.save_momentum_calibration()" - ] - }, - { - "cell_type": "markdown", - "id": "c2f8a513", - "metadata": {}, - "source": [ - "#### 2. Step:\n", - "Now, the distortion correction and momentum calibration needs to be applied to the dataframe." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "f9ae5066", - "metadata": {}, - "outputs": [], - "source": [ - "sp.apply_momentum_calibration()" - ] - }, - { - "cell_type": "markdown", - "id": "0bce2388", - "metadata": {}, - "source": [ - "## Energy Correction (optional)\n", - "The purpose of the energy correction is to correct for any momentum-dependent distortion of the energy axis, e.g. from geometric effects in the flight tube, or from space charge" - ] - }, - { - "cell_type": "markdown", - "id": "5289de59", - "metadata": {}, - "source": [ - "#### 1st step:\n", - "Here, one can select the functional form to be used, and adjust its parameters. The binned data used for the momentum calibration is plotted around the Fermi energy (defined by tof_fermi), and the correction function is plotted ontop. Possible correction functions are: \"sperical\" (parameter: diameter), \"Lorentzian\" (parameter: gamma), \"Gaussian\" (parameter: sigma), and \"Lorentzian_asymmetric\" (parameters: gamma, amplitude2, gamma2).\n", - "\n", - "One can either use an interactive alignment tool, or provide parameters directly." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "72c6c8f9", - "metadata": {}, - "outputs": [], - "source": [ - "#sp.adjust_energy_correction(amplitude=2.5, center=(730, 730), gamma=920, tof_fermi = 66200)\n", - "sp.adjust_energy_correction(amplitude=2.5, center=(730, 730), gamma=920, tof_fermi = 66200, apply=True)" - ] - }, - { - "cell_type": "markdown", - "id": "e43fbf33", - "metadata": {}, - "source": [ - "##### Optional (Step 1a): \n", - "Save energy correction parameters to configuration file in current data folder: " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "7699e690", - "metadata": {}, - "outputs": [], - "source": [ - "# Save generated energy correction parameters for later reuse\n", - "sp.save_energy_correction()" - ] - }, - { - "cell_type": "markdown", - "id": "41a6a3e6", - "metadata": {}, - "source": [ - "#### 2. Step\n", - "After adjustment, the energy correction is directly applied to the TOF axis." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "eb1e2bee", - "metadata": {}, - "outputs": [], - "source": [ - "sp.apply_energy_correction()" - ] - }, - { - "cell_type": "markdown", - "id": "8b571b4c", - "metadata": {}, - "source": [ - "## 3. Energy calibration\n", - "For calibrating the energy axis, a set of data taken at different bias voltages around the value where the measurement was taken is required." - ] - }, - { - "cell_type": "markdown", - "id": "6bc28642", - "metadata": {}, - "source": [ - "#### 1. Step:\n", - "In a first step, the data are loaded, binned along the TOF dimension, and normalized. The used bias voltages can be either provided, or read from attributes in the source files if present." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "9f44a586", - "metadata": {}, - "outputs": [], - "source": [ - "# Load energy calibration EDCs\n", - "energycalfolder = data_path + \"/energycal_2019_01_08/\"\n", - "scans = np.arange(1,12)\n", - "voltages = np.arange(12,23,1)\n", - "files = [energycalfolder + r'Scan' + str(num).zfill(3) + '_' + str(num+11) + '.h5' for num in scans]\n", - "sp.load_bias_series(data_files=files, normalize=True, biases=voltages, ranges=[(64000, 75000)])" - ] - }, - { - "cell_type": "markdown", - "id": "314a79c8", - "metadata": {}, - "source": [ - "#### 2. Step:\n", - "Next, the same peak or feature needs to be selected in each curve. For this, one needs to define \"ranges\" for each curve, within which the peak of interest is located. One can either provide these ranges manually, or provide one range for a \"reference\" curve, and infer the ranges for the other curves using a dynamic time warping algorithm." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "2f843244", - "metadata": {}, - "outputs": [], - "source": [ - "# Option 1 = specify the ranges containing a common feature (e.g an equivalent peak) for all bias scans\n", - "# rg = [(129031.03103103103, 129621.62162162163), (129541.54154154155, 130142.14214214214), (130062.06206206206, 130662.66266266267), (130612.61261261262, 131213.21321321322), (131203.20320320321, 131803.8038038038), (131793.7937937938, 132384.38438438438), (132434.43443443443, 133045.04504504506), (133105.10510510512, 133715.71571571572), (133805.8058058058, 134436.43643643643), (134546.54654654654, 135197.1971971972)]\n", - "# sp.find_bias_peaks(ranges=rg, infer_others=False)\n", - "# Option 2 = specify the range for one curve and infer the others\n", - "# This will open an interactive tool to select the correct ranges for the curves.\n", - "# IMPORTANT: Don't choose the range too narrow about a peak, and choose a refid\n", - "# somewhere in the middle or towards larger biases!\n", - "rg = (66100, 67000)\n", - "sp.find_bias_peaks(ranges=rg, ref_id=5, infer_others=True, apply=True)" - ] - }, - { - "cell_type": "markdown", - "id": "b2638818", - "metadata": {}, - "source": [ - "#### 3. Step:\n", - "Next, the detected peak positions and bias voltages are used to determine the calibration function. This can be either done by fitting the functional form d^2/(t-t0)^2 via lmfit (\"lmfit\"), or using a polynomial approxiamtion (\"lstsq\" or \"lsqr\"). Here, one can also define a reference id, and a reference energy. Those define the absolute energy position of the feature used for calibration in the \"reference\" trace, at the bias voltage where the final measurement has been performed. The energy scale can be either \"kientic\" (decreasing energy with increasing TOF), or \"binding\" (increasing energy with increasing TOF).\n", - "\n", - "After calculating the calibration, all traces corrected with the calibration are plotted ontop of each other, the calibration function together with the extracted features is plotted." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "22e15f5d", - "metadata": {}, - "outputs": [], - "source": [ - "# use the refid of the bias that the measurement was taken at\n", - "# Eref can be used to set the absolute energy (kinetic energy, E-EF) of the feature used for energy calibration (if known)\n", - "refid=4\n", - "Eref=-0.5\n", - "# the lmfit method uses a fit of (d/(t-t0))**2 to determine the energy calibration\n", - "sp.calibrate_energy_axis(ref_energy=Eref, ref_id=refid, energy_scale=\"kinetic\", method=\"lmfit\")" - ] - }, - { - "cell_type": "markdown", - "id": "df63c6c7", - "metadata": {}, - "source": [ - "##### Optional (Step 3a): \n", - "Save energy calibration parameters to configuration file in current data folder: " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "b870293c", - "metadata": {}, - "outputs": [], - "source": [ - "# Save generated energy calibration parameters for later reuse\n", - "sp.save_energy_calibration()" - ] - }, - { - "cell_type": "markdown", - "id": "563709c7", - "metadata": {}, - "source": [ - "#### 4. Step:\n", - "Finally, the the energy axis is added to the dataframe." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "c470ffd9", - "metadata": {}, - "outputs": [], - "source": [ - "sp.append_energy_axis()" - ] - }, - { - "cell_type": "markdown", - "id": "b2d8cdf9", - "metadata": {}, - "source": [ - "## 4. Delay calibration:\n", - "The delay axis is calculated from the ADC input column based on the provided delay range. ALternatively, the delay scan range can also be extracted from attributes inside a source file, if present." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "0943d349", - "metadata": {}, - "outputs": [], - "source": [ - "#from pathlib import Path\n", - "#datafile = \"file.h5\"\n", - "#print(datafile)\n", - "#sp.calibrate_delay_axis(datafile=datafile)\n", - "delay_range = (-500, 1500)\n", - "sp.calibrate_delay_axis(delay_range=delay_range, preview=True)" - ] - }, - { - "cell_type": "markdown", - "id": "d9d0b018", - "metadata": {}, - "source": [ - "## 5. Visualization of calibrated histograms\n", - "With all calibrated axes present in the dataframe, we can visualize the corresponding histograms, and determine the respective binning ranges" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "c330da64", - "metadata": {}, - "outputs": [], - "source": [ - "axes = ['kx', 'ky', 'energy', 'delay']\n", - "ranges = [[-3, 3], [-3, 3], [-6, 2], [-600, 1600]]\n", - "sp.view_event_histogram(dfpid=1, axes=axes, ranges=ranges)" - ] - }, - { - "cell_type": "markdown", - "id": "6902fd56-1456-4da6-83a4-0f3f6b831eb6", - "metadata": {}, - "source": [ - "## Define the binning ranges and compute calibrated data volume" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "a7601cd7-cd51-40a9-8fc7-8b7d32ff15d0", - "metadata": {}, - "outputs": [], - "source": [ - "axes = ['kx', 'ky', 'energy', 'delay']\n", - "bins = [100, 100, 200, 50]\n", - "ranges = [[-2, 2], [-2, 2], [-4, 2], [-600, 1600]]\n", - "res = sp.compute(bins=bins, axes=axes, ranges=ranges, normalize_to_acquisition_time=\"delay\")" - ] - }, - { - "cell_type": "markdown", - "id": "523794dc", - "metadata": {}, - "source": [ - "## Some visualization:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "99d7d136-b677-4c16-bc8f-31ba8216579c", - "metadata": {}, - "outputs": [], - "source": [ - "fig, axs = plt.subplots(4, 1, figsize=(6, 18), constrained_layout=True)\n", - "res.loc[{'energy':slice(-.1, 0)}].sum(axis=(2,3)).T.plot(ax=axs[0])\n", - "res.loc[{'kx':slice(-.8, -.5)}].sum(axis=(0,3)).T.plot(ax=axs[1])\n", - "res.loc[{'ky':slice(-.2, .2)}].sum(axis=(1,3)).T.plot(ax=axs[2])\n", - "res.loc[{'kx':slice(-.8, -.5), 'energy':slice(.5, 2)}].sum(axis=(0,1)).plot(ax=axs[3])" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "596a3217", - "metadata": {}, - "outputs": [], - "source": [ - "# save to NXmpes NeXus (including standardized metadata)\n", - "sp.save(\"WSe2.nxs\")" - ] - }, - { - "cell_type": "markdown", - "id": "185bb6c9-cfea-4987-8ac1-8d2884dd11f3", - "metadata": {}, - "source": [ - "## View the data with H5Web\n", - "H5Web is a tool for visualizing any data in the h5 data format. Since the NeXus format builds opon h5 it can be used to view this data as well. We just import the package and call H5Web with the output filename from the convert command above. For an analysis on NeXus data files please refer to [analysis example](./E3%20pyARPES%20analysis.ipynb).\n", - "\n", - "You can also view this data with the H5Viewer or other tools from your local filesystem." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "35934a0f-b7bd-4fd4-bcda-054cc2f034f3", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "from jupyterlab_h5web import H5Web" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "ccc16e59-4c61-4530-87b7-786e60c990b4", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "H5Web('WSe2.nxs')" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "e0940aee-f887-4b60-b70d-23f231bede20", - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "interpreter": { - "hash": "728003ee06929e5fa5ff815d1b96bf487266025e4b7440930c6bf4536d02d243" - }, - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.8.12" - }, - "widgets": { - "application/vnd.jupyter.widget-state+json": { - "state": { - "undefined": { - "model_module": "@jupyter-widgets/controls", - "model_module_version": "2.0.0", - "model_name": "VBoxModel", - "state": { - "_view_name": "ErrorWidgetView", - "error": {}, - "msg": "Model class 'VBoxModel' from module '@jupyter-widgets/controls' is loaded but can not be instantiated" - } - } - }, - "version_major": 2, - "version_minor": 0 - } - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/examples/data/mpes/E2 Binning of WSe2.ipynb b/examples/data/mpes/E2 Binning of WSe2.ipynb deleted file mode 100644 index eed9baf5554ffe47cf7bbec327b214cdb0eb73ab..0000000000000000000000000000000000000000 --- a/examples/data/mpes/E2 Binning of WSe2.ipynb +++ /dev/null @@ -1,711 +0,0 @@ -{ - "cells": [ - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Binning raw Multidimensional Photoemission Spectroscopy (MPES) data and converting it into the NeXus format" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "This example shows how to generate xarray based h5 files from WSe2 trARPES measurement data as detailed in this [paper](https://www.nature.com/articles/s41597-020-00769-8) and how to generate a file in the standardised [MPES NeXus format](https://manual.nexusformat.org/classes/contributed_definitions/NXmpes.html#nxmpes) from it.\n", - "Due to the size of the example file (~6GB) you need at least 40 GB of memory on your computer you're executing this example on. If you just want to have a look on how to convert a pre-binned xarray based h5 file into the NeXus format you may have a look at the simpler [Convert to NeXus example](./E1%20Convert%20to%20NeXus.ipynb), which has lower hardware requirements." - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": { - "tags": [] - }, - "source": [ - "## Download RAW data (trARPES data of WSe2)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": { - "tags": [] - }, - "source": [ - "Here, we just set the main file folder for holding the measurement data." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "import os\n", - "FDIR = f'{os.getcwd()}/Scan049_1'\n", - "ECAL = f'{os.getcwd()}/energycal_2019_01_08'" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Since the provided measurement files are rather large (~6GB), they are not directly provided with the example.\n", - "You can [download](https://zenodo.org/record/6369728/files/WSe2.zip) it from zenodo. This may take some time. Place the file in the directory of this notebook afterwards. Under Linux, macOS and in a NORTH container you can directly use the cell below to download the file with curl." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "! curl -o WSe2.zip \"https://zenodo.org/records/6369728/files/WSe2.zip\"" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Now we extract the measurement files." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "! unzip WSe2.zip" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Binning of measurement data" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "First we import the necessary packages. For a manual on how to install this dependencies refer to the provided [INSTALL.md](./INSTALL.md) file. If you're running a pre-built docker container or working with the NORTH tools, these dependencies are already available for you." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from mpes import base as base, fprocessing as fp, analysis as aly\n", - "import matplotlib.pyplot as plt\n", - "import numpy as np\n", - "import os\n", - "from dask import compute\n", - "import datetime as dt\n", - "import h5py" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Initial data binning for distortion correction" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "parp = fp.parallelHDF5Processor(folder=FDIR)\n", - "parp.gather(identifier=r'/*.h5', file_sorting=True)\n", - "len(parp.files)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Bin a small range of of files to create a momentum map for distortion correction\n", - "parp.files = parp.files[0:50]\n", - "axes = ['X', 'Y', 't']\n", - "# Important to keep the whole detector area for the initial binning!\n", - "bins = [512, 512, 300]\n", - "ranges = [(0, 2048), (0, 2048), (64000, 68000)]\n", - "parp.parallelBinning(axes=axes, nbins=bins, ranges=ranges, scheduler='threads', ret=False)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Determine correction landmarks" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Select an energy slice at the valence band maximum, containing the 6 K-points and the Gamma point as distinct features\n", - "mc = aly.MomentumCorrector(parp.combinedresult['binned'])\n", - "mc.selectSlice2D(slice(165, 175), 2)\n", - "# Extract these high-symmetry points \n", - "mc.featureExtract(mc.slice, sigma=5, fwhm=10, sigma_radius=3)\n", - "mc.view(points=mc.features, annotated=True)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Calculate thin plate spline symmetry correction" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Calculate a non-linear coordinate transformation based on thin plate splines that restores 6-fold symmetry\n", - "mc.splineWarpEstimate(image=mc.slice, landmarks=mc.pouter_ord, include_center=True,\n", - " iterative=False, interp_order=2, update=True)\n", - "mc.view(image=mc.slice_transformed, annotated=True, points={'feats':mc.ptargs}, backend='bokeh', crosshair=True, radii=[75,110,150], crosshair_thickness=0.2)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Image registration" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Apply a coordinate translation to move the image into the center of the detector\n", - "mc.coordinateTransform(type='translation', xtrans=70., ytrans=70., keep=True)\n", - "plt.imshow(mc.slice_transformed, origin='lower', cmap='terrain_r')\n", - "plt.axvline(x=256)\n", - "plt.axhline(y=256)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Rotate the image into a high-symmetry direction\n", - "mc.coordinateTransform( type='rotation', angle=-5, center=(256., 256.), keep=True)\n", - "plt.imshow(mc.slice_transformed, origin='lower', cmap='terrain_r')\n", - "plt.axvline(x=256)\n", - "plt.axhline(y=256)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Display the final deformation field\n", - "subs = 20\n", - "plt.scatter(mc.cdeform_field[::subs,::subs].ravel(), mc.rdeform_field[::subs,::subs].ravel(), c='b')" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Momentum calibration" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Pick one high-symmetry point\n", - "point_b = [252.,255.]\n", - "# Pick the BZ center\n", - "point_a = [308.,346.]\n", - "# give the distance of the two in inverse Angstrom\n", - "distance = np.pi*4/3/3.297\n", - "# Momentum calibration assuming equal scaling along both x and y directions (equiscale=True)\n", - "# Requirements : pixel coordinates of and the momentum space distance between two symmetry points, \n", - "# plus the momentum coordinates\n", - "# of one of the two points \n", - "ext = mc.calibrate(mc.slice_transformed,\n", - " point_from=point_a,\n", - " point_to=point_b,\n", - " dist=distance,\n", - " equiscale=True,\n", - " ret=['extent'])" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Display corrected image in calibrated coordinates\n", - "mc.view(image=mc.slice_transformed, imkwds=ext)\n", - "plt.xlabel('$k_x$', fontsize=15)\n", - "plt.ylabel('$k_y$', fontsize=15)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Energy calibration" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Bin traces for energy calibration\n", - "axes = ['t']\n", - "bins = [1000]\n", - "ranges = [(63000, 80000)]\n", - "traces, tof = fp.extractEDC(folder=ECAL,\n", - " axes=axes, bins=bins, ranges=ranges)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Applied bias voltages (negated, in order to achieve negative binding energies, E-E_F)\n", - "voltages = np.arange(-12.2, -23.2, -1)\n", - "ec = aly.EnergyCalibrator(biases=voltages, traces=traces, tof=tof)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Normalize traces to maximum\n", - "ec.normalize(smooth=True, span=7, order=1)\n", - "ec.view(traces=ec.traces_normed, xaxis=ec.tof, backend='bokeh')" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Define a TOF feature range, and translate it for each of the traces according to their shift in bias voltage\n", - "rg = [(65000, 65200)]\n", - "ec.addFeatures(traces=ec.traces_normed, refid=0, ranges=rg[0], infer_others=True, mode='append')\n", - "ec.featranges" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# Extract the first peak from each feature range\n", - "ec.featureExtract(traces=ec.traces_normed, ranges=ec.featranges)\n", - "ec.view(traces=ec.traces_normed, peaks=ec.peaks, backend='bokeh')" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Calculate energy calibration" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# calculate the energy calibration (3rd order polynom). Eref corresponds to the binding energy (E-E_F) of the selected feature in the refid trace.\n", - "refid=5\n", - "Eref=-1.3\n", - "axs = ec.calibrate(ret='all', Eref=Eref, t=ec.tof, refid=refid)\n", - "ec.view(traces=ec.traces_normed, xaxis=ec.calibration['axis'], backend='bokeh')" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Quality of calibration" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# inspect the quality of the energy calibration\n", - "for i in range(0,len(voltages)):\n", - " plt.plot(ec.calibration['axis']-(voltages[i]-voltages[refid]), ec.traces_normed[i])\n", - "plt.xlim([-15,5])" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Inspect calibration function" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# energy calibration function vs. TOF\n", - "ec.view(traces=ec.calibration['axis'][None,:], xaxis=ec.tof, backend='matplotlib', show_legend=False)\n", - "plt.scatter(ec.peaks[:,0], ec.biases-ec.biases[refid]+Eref, s=50, c='k')\n", - "plt.xlabel('Time-of-flight', fontsize=15)\n", - "plt.ylabel('Energy (eV)', fontsize=15)\n", - "plt.ylim([-8,6])\n", - "plt.xlim([63400,69800])" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Dataframe processor" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# create the dask data frame processor\n", - "dfp = fp.dataframeProcessor(datafolder=FDIR)\n", - "dfp.read(source='folder', ftype='h5', timeStamps=True)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Apply energy calibration" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# apply the energy calibration\n", - "dfp.appendEAxis(E0=ec.calibration['E0'], a=ec.calibration['coeffs'])\n", - "dfp.edf.head(8)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Apply distortion correction" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# apply the distortion correction\n", - "dfp.applyKCorrection(type='tps_matrix',\n", - " rdeform_field = mc.rdeform_field,\n", - " cdeform_field = mc.cdeform_field,\n", - " X='X', Y='Y', newX='Xm', newY='Ym')\n", - "dfp.edf.head(8)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Apply momentum calibration" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# apply the momentum calibration\n", - "dfp.appendKAxis(point_b[0], point_b[1], X='Xm', Y='Ym', rstart=parp.binranges[0][0],\n", - " cstart=parp.binranges[1][0],\n", - " rstep=parp.binsteps[0],\n", - " cstep=parp.binsteps[1],\n", - " fc=mc.calibration['coeffs'][0],\n", - " fr=mc.calibration['coeffs'][1])\n", - "dfp.edf.head(8)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Apply pump-probe delay axis conversion" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# calculate the pump-probe delay from the ADC coordinates\n", - "ADCRange = (650, 6900)\n", - "timeRange = (-100, 200)\n", - "dfp.edf['delay'] = timeRange[0] + (dfp.edf['ADC']-ADCRange[0]) *\\\n", - " (timeRange[1] - timeRange[0])/(ADCRange[1]-ADCRange[0])\n", - "dfp.edf.head(8)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Bin 4D data in transformed grid" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# process the 4-dimensional binning\n", - "axes = ['kx', 'ky', 'E', 'delay']\n", - "bins = [50, 50, 100, 21]\n", - "ranges = [(-2, 2), (-2, 2), (-3, 2), (-110, 190)]\n", - "# jittering of energy and ADC should best be done on the bin size of the hardware, \n", - "# not the rebinned bin size. This requires reverse-calculating the jitter amplitudes\n", - "# from the bin sizes.\n", - "TOFrange=[64500,67000]\n", - "e_t_conversion = (base.tof2evpoly(ec.calibration['coeffs'],\n", - " ec.calibration['E0'], \n", - " TOFrange[0])\n", - " - base.tof2evpoly(ec.calibration['coeffs'],\n", - " ec.calibration['E0'], TOFrange[1])\n", - " ) / (TOFrange[1] - TOFrange[0])\n", - "d_adc_conversion = (timeRange[1] - timeRange[0]) / (ADCRange[1] - ADCRange[0])\n", - "jitter_amplitude = [0.5,\n", - " 0.5,\n", - " 1*bins[2]/abs(ranges[2][1]-ranges[2][0])*e_t_conversion,\n", - " 1*bins[3]/abs(ranges[3][1]-ranges[3][0])*d_adc_conversion]\n", - "dfp.distributedBinning(axes=axes,\n", - " nbins=bins,\n", - " ranges=ranges,\n", - " scheduler='threads',\n", - " ret=False,\n", - " jittered=True,\n", - " jitter_amplitude=jitter_amplitude)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Run the following cell to store metadata from EPICS archive only if outside the FHI network\n", - "This adds additional metadata to the xarray. This data may also be provided through additional ELN entries through a NOMAD instance or with a handwritten file directly to the mpes parser." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "metadata = {\"file\": {}}\n", - "metadata['file'][\"KTOF:Lens:Extr:I\"] = -0.12877\n", - "metadata['file'][\"KTOF:Lens:UDLD:V\"] = 399.99905\n", - "metadata['file'][\"KTOF:Lens:Sample:V\"] = 17.19976\n", - "metadata['file'][\"KTOF:Apertures:m1.RBV\"] = 3.729931\n", - "metadata['file'][\"KTOF:Apertures:m2.RBV\"] = -5.200078\n", - "metadata['file'][\"KTOF:Apertures:m3.RBV\"] = -11.000425\n", - "\n", - "# Sample motor positions\n", - "metadata['file']['trARPES:Carving:TRX.RBV'] = 7.1900000000000004\n", - "metadata['file']['trARPES:Carving:TRY.RBV'] = -6.1700200225439552\n", - "metadata['file']['trARPES:Carving:TRZ.RBV'] = 33.4501953125\n", - "metadata['file']['trARPES:Carving:THT.RBV'] = 423.30500940561586\n", - "metadata['file']['trARPES:Carving:PHI.RBV'] = 0.99931647456264949\n", - "metadata['file']['trARPES:Carving:OMG.RBV'] = 11.002500171914066" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### Generate xarray\n", - "Remember to remove the optional argument, metadata_dict, from the gather_metadata() function if the previous cell was not run.\n", - "The missing archive metadata warnings are not critical for this example and can thus be ignored." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "import copy\n", - "res_xarray = dfp.gather_metadata(metadata_dict=copy.deepcopy(metadata), ec=ec, mc=mc)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": { - "tags": [] - }, - "source": [ - "## Create a NeXus file from a xarray\n", - "This conversion basically follows the same procedure as in the [convert to NeXus example](./E1%20Convert%20to%20Nexus.ipynb). Please refer to this notebook for details on the convert function. Here, we are using the objects keywords of `convert` to pass the generated xarray directly, instead of loading a h5 datafile." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from pynxtools.dataconverter.convert import convert" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "convert(input_file=[\"config_file.json\", \"WSe2_eln.yaml\"],\n", - " objects=res_xarray,\n", - " reader='mpes',\n", - " nxdl='NXmpes',\n", - " output='WSe2.mpes.nxs')" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "metadata": { - "tags": [] - }, - "source": [ - "## View the data with H5Web\n", - "H5Web is a tool for visualizing any data in the h5 data format. Since the NeXus format builds opon h5 it can be used to view this data as well. We just import the package and call H5Web with the output filename from the convert command above. For an analysis on NeXus data files please refer to [analysis example](./E3%20pyARPES%20analysis.ipynb).\n", - "\n", - "You can also view this data with the H5Viewer or other tools from your local filesystem." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from jupyterlab_h5web import H5Web" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "H5Web('WSe2.mpes.nxs')" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.10.4" - }, - "vscode": { - "interpreter": { - "hash": "c2ecc4d45d4efcd07af778d75fd26bf86d0642a6646ea5c57f06d5857684e419" - } - }, - "widgets": { - "application/vnd.jupyter.widget-state+json": { - "state": {}, - "version_major": 2, - "version_minor": 0 - } - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/examples/data/mpes/E3 pyARPES analysis.ipynb b/examples/data/mpes/E3 pyARPES analysis.ipynb deleted file mode 100644 index 8ef188909fdde7c8e3a74e82c7e726a7d8ecb74b..0000000000000000000000000000000000000000 --- a/examples/data/mpes/E3 pyARPES analysis.ipynb +++ /dev/null @@ -1,252 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "id": "17a6a4f9-8c8a-49f3-b267-ee38d68d4a50", - "metadata": {}, - "source": [ - "# Analysing Multidimensional Photoemission Spectroscopy (MPES) data with pyARPES\n", - "This example shows how to analyse data in the NeXus format with the [pyARPES](https://github.com/chstan/arpes) python package. You'll find details on how to generate such NeXus files in the [convert](./E1%20Convert%20to%20NeXus.ipynb) or [postprocessing](./E2%20ARPES%20postprocessing.ipynb) example." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "a8fb79b7-7379-4309-9298-dc16fba67c70", - "metadata": {}, - "outputs": [], - "source": [ - "from arpes.plotting.qt_tool import qt_tool\n", - "import xarray as xr\n", - "import numpy as np\n", - "import h5py as h5" - ] - }, - { - "cell_type": "markdown", - "id": "a98808fd-8d13-4cd9-98a0-ab55c8c40f15", - "metadata": {}, - "source": [ - "## Download the data\n", - "First we set the file directory and create it if not already present." - ] - }, - { - "cell_type": "code", - "execution_count": 3, - "id": "e9658e8f-21e3-445e-b04f-c8657f707fb6", - "metadata": {}, - "outputs": [], - "source": [ - "FDIR = \"TiTe2\"\n", - "! mkdir -p '{FDIR}'" - ] - }, - { - "cell_type": "markdown", - "id": "14597c45-b958-434c-b0ed-f31ad68378bc", - "metadata": {}, - "source": [ - "Since the provided datafile is comparably large (~200MB) it is not directly provided with the example.\n", - "You can download the data for [zero](https://zenodo.org/record/5541490/files/TiTe2_0deg.nxs?download=1) and [60 degree](https://zenodo.org/record/5541490/files/TiTe2_60deg.nxs?download=1) from zenodo. Place the files in the FDIR directory specified in the cell above. Under Linux, macOS and in a NORTH container you can directly use the cell below to download the files with curl." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "58315f02-ae42-4318-abdc-e102e1753290", - "metadata": {}, - "outputs": [], - "source": [ - "! curl -o \"{FDIR}/TiTe2_0deg.nxs\" \"https://zenodo.org/records/5541490/files/TiTe2_0deg.nxs?download=1\"\n", - "! curl -o \"{FDIR}/TiTe2_60deg.nxs\" \"https://zenodo.org/records/5541490/files/TiTe2_60deg.nxs?download=1\"" - ] - }, - { - "cell_type": "markdown", - "id": "ea6ea584-fe25-4af1-ae72-6ae7d7f34830", - "metadata": {}, - "source": [ - "## Load data into a xarray\n", - "Extract the NeXus file into an xArray. In the future, mode advanced loading APIs will be developed, transferring all useful metadata." - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "id": "3b259695-1f73-4bd1-a1bc-4b5abd0432a6", - "metadata": {}, - "outputs": [], - "source": [ - "h5_TiTe2_0deg = h5.File(f'{FDIR}/TiTe2_0deg.nxs', 'r' )\n", - "meas_TiTe2_0deg = xr.DataArray(\n", - " h5_TiTe2_0deg['entry/data/Photoemission intensity'][:],\n", - " coords={'BE': h5_TiTe2_0deg['entry/data/calculated_Energy'][:],\n", - " 'kx': h5_TiTe2_0deg['entry/data/calculated_kx'][:],\n", - " 'ky': h5_TiTe2_0deg['entry/data/calculated_ky'][:]},\n", - ")\n", - "\n", - "h5_TiTe2_60deg = h5.File(f'{FDIR}/TiTe2_60deg.nxs', 'r' )\n", - "meas_TiTe2_60deg = xr.DataArray(\n", - " h5_TiTe2_60deg['entry/data/Photoemission intensity'][:],\n", - " coords={'BE': h5_TiTe2_60deg['entry/data/calculated_Energy'][:],\n", - " 'kx': h5_TiTe2_60deg['entry/data/calculated_kx'][:],\n", - " 'ky': h5_TiTe2_60deg['entry/data/calculated_ky'][:]},\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "1d7de2d8-025f-4ead-9342-3c40f530b7fe", - "metadata": {}, - "source": [ - "## Visualize 0º data\n", - "You can use the \"Axes\" tab to transpose the volume to obtain the optimal panel arrangement." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "a9436bce-4f5d-4f68-9f8b-c0f5ee1ef3d3", - "metadata": {}, - "outputs": [], - "source": [ - "qt_tool(meas_TiTe2_0deg)" - ] - }, - { - "cell_type": "markdown", - "id": "88310069-fb9a-48c4-a490-072118176937", - "metadata": {}, - "source": [ - "## Visualize 60º data" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "a01b408e-1caf-400c-a72f-0b21d7085916", - "metadata": {}, - "outputs": [], - "source": [ - "qt_tool(meas_TiTe2_60deg)" - ] - }, - { - "cell_type": "markdown", - "id": "7769f64f-1efd-4bd6-a905-a7cfcd9aea20", - "metadata": {}, - "source": [ - "## View the difference between the angles\n", - "Noticed the asymmetry in the electron pockts at the Fermi surface? Let's make it shine!\n", - "We calculate the difference between the two angles and visualize it.\n", - "Unfortunately, there are only linear colorscales available in pyARPES.\n", - "The resulting data resembles the main observation in this [paper](https://arxiv.org/pdf/2107.07158.pdf)." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "9aa56079-be66-4575-91c9-7bc77213893f", - "metadata": {}, - "outputs": [], - "source": [ - "qt_tool(meas_TiTe2_0deg - meas_TiTe2_60deg)" - ] - }, - { - "cell_type": "markdown", - "id": "6310460a-c58f-49bc-8d64-cfcf87f2fc51", - "metadata": {}, - "source": [ - "## 4D visualization" - ] - }, - { - "cell_type": "markdown", - "id": "c2e62727-32c9-432e-9d25-9d35b4347811", - "metadata": {}, - "source": [ - "We can also test 4D data. The procedure is the same: [download](https://zenodo.org/record/4632481/files/201905_MoTe2.nxs?download=1) the data, convert it to xarray and show it with `qt_tool`." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4bf60894-22d3-4034-a808-311f285278bc", - "metadata": {}, - "outputs": [], - "source": [ - "! curl -o \"{FDIR}/MoTe2_dyn.nxs\" \"https://zenodo.org/records/4632481/files/201905_MoTe2.nxs?download=1\"" - ] - }, - { - "cell_type": "code", - "execution_count": 6, - "id": "dda4bc9a-9729-4bd3-9456-a174427e7a3c", - "metadata": {}, - "outputs": [], - "source": [ - "h5_MoTe2_dyn = h5.File(f'{FDIR}/MoTe2_dyn.nxs', 'r')\n", - "meas_MoTe2_dyn = xr.DataArray(\n", - " h5_MoTe2_dyn['entry/data/Photoemission intensity'][:],\n", - " coords={'tpp': np.squeeze(h5_MoTe2_dyn['entry/data/calculated_Tpp'][:]),\n", - " 'BE': np.squeeze(h5_MoTe2_dyn['entry/data/calculated_Energy'][:]),\n", - " 'kx': np.squeeze(h5_MoTe2_dyn['entry/data/calculated_kx'][:]),\n", - " 'ky': np.squeeze(h5_MoTe2_dyn['entry/data/calculated_ky'][:])},\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "e44915a3-e13f-4bb9-a6d5-3af34c113d09", - "metadata": {}, - "source": [ - "At the Fermi energy, you will see an electron pocket appearing close to time zero and disappearing immediately after wards. This is the signature of a dynamical Lifshitz transition, a change in the topology of the Fermi surface. To learn more, read https://www.science.org/doi/10.1126/sciadv.abd9275'" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "cb0b2144-7ae8-401e-a351-6416098c408a", - "metadata": {}, - "outputs": [], - "source": [ - "qt_tool(meas_MoTe2_dyn)" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.8.12" - }, - "vscode": { - "interpreter": { - "hash": "c2ecc4d45d4efcd07af778d75fd26bf86d0642a6646ea5c57f06d5857684e419" - } - }, - "widgets": { - "application/vnd.jupyter.widget-state+json": { - "state": {}, - "version_major": 2, - "version_minor": 0 - } - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/examples/data/mpes/E4 Convert to k-space.ipynb b/examples/data/mpes/E4 Convert to k-space.ipynb deleted file mode 100644 index 7c607c0a965b950fd3457feab80fa207a736f185..0000000000000000000000000000000000000000 --- a/examples/data/mpes/E4 Convert to k-space.ipynb +++ /dev/null @@ -1,278 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Convert measurement angles to k-space\n", - "\n", - "In this example, we will use the NeXus format to automatically detect and read the angles from an ARPES measurement and do a k-space conversion with pyArpes." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "import warnings\n", - "warnings.filterwarnings(\"ignore\")\n", - "import numpy as np\n", - "\n", - "from arpes.io import load_data\n", - "from arpes.endstations.plugin.nexus import NeXusEndstation\n", - "from arpes.utilities.conversion import convert_to_kspace\n", - "\n", - "\n", - "%matplotlib inline" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Download data\n", - "\n", - "First we need to automatically download the data from [Nomad](https://nomad-lab.eu/prod/v1/api/v1/entries/xV9yMspIyXMfia6nNw3NIbnlZ91H/raw/Scan1496.nxs)." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "! curl -o Scan1496.nxs https://nomad-lab.eu/prod/v1/api/v1/entries/xV9yMspIyXMfia6nNw3NIbnlZ91H/raw/Scan1496.nxs" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Load data" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "Scan1496 = load_data(\"Scan1496.nxs\", location=NeXusEndstation)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Apply rotational offset from experimental geometry" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "Scan1496.S.apply_offsets({\n", - " \"chi\": 19/180*np.pi,\n", - "})" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Subtract photon energy" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "Scan1496_shifted = Scan1496\n", - "Scan1496_shifted['eV'] = Scan1496_shifted['eV'] - Scan1496.attrs[\"hv\"].magnitude" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "We read all metadata from the nexus file into xarray attributes for easy programmatic access." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "Scan1496_shifted.attrs" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "We can easily readout interesting values including their units, e.g., the incident photon energy of the beam:" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "Scan1496_shifted.attrs['instrument/beam_probe/incident_energy']" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Generate Fermi surface" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "fsmap = Scan1496_shifted.S.generic_fermi_surface(0)\n", - "fsmap.S.plot()" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Convert into k-space" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "fsmap_converted = convert_to_kspace(\n", - " fsmap,\n", - " kx=np.linspace(-.6, .6, 400),\n", - " ky=np.linspace(-1.2, 1.2, 400),\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "fsmap_converted.T.plot()" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "Scan1496_converted = convert_to_kspace(\n", - " Scan1496,\n", - " kx=np.linspace(-.6, .6, 400),\n", - " ky=np.linspace(-1.2, 1.2, 400),\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "Scan1496_converted.S.generic_fermi_surface(0).T.plot()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "Scan1496.loc[{\"eV\":slice(1, 1.2)}].sum(dim=\"eV\").S.plot()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "Scan1496_converted.loc[{\"eV\":slice(1, 1.2)}].sum(dim=\"eV\").S.plot()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.8.12" - }, - "vscode": { - "interpreter": { - "hash": "a164666994e9db75450cd7016dd7e51d42ea6e7c1e5e8017af1f8068ca906367" - } - }, - "widgets": { - "application/vnd.jupyter.widget-state+json": { - "state": {}, - "version_major": 2, - "version_minor": 0 - } - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/examples/data/mpes/MoTe.archive.json b/examples/data/mpes/MoTe.archive.json deleted file mode 100644 index 3b2b334018679a0f883b1b7203e2ee7360d53fe9..0000000000000000000000000000000000000000 --- a/examples/data/mpes/MoTe.archive.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "data": { - "m_def": "pynxtools.nomad.dataconverter.NexusDataConverter", - "input_files": [ - "MoTe2.h5", - "config_file_MoTe2.json" - ], - "reader": "mpes", - "nxdl": "NXmpes", - "output": "MoTe2.mpes.nxs" - }, - "m_ref_archives": {} -} \ No newline at end of file diff --git a/examples/data/mpes/README.md b/examples/data/mpes/README.md deleted file mode 100644 index 4b4a8c3a7a31806e780394f0ffaedbae63b0c9bf..0000000000000000000000000000000000000000 --- a/examples/data/mpes/README.md +++ /dev/null @@ -1,44 +0,0 @@ -# Introduction - -This example presents the capabilities of the NOMAD platform to store and standardize multi photoemission spectroscopy (MPES) experimental data. It contains three major examples: - -- Taking a pre-binned file, here stored in a h5 file, and converting it into the standardized MPES NeXus format. There exists a [NeXus application definition for MPES](https://manual.nexusformat.org/classes/contributed_definitions/NXmpes.html#nxmpes) which details the internal structure of such a file. -- Binning of raw data (see [here](https://www.nature.com/articles/s41597-020-00769-8) for additional resources) into a h5 file and consecutively generating a NeXus file from it. -- An analysis example using data in the NeXus format and employing the [pyARPES](https://github.com/chstan/arpes) analysis tool to reproduce the main findings of [this paper](https://arxiv.org/pdf/2107.07158.pdf). - -# Viewing uploaded data - -Below, you find an overview of your uploaded data. -Click on the `> /` button to get a list of your data or select **FILES** from the top menu of this upload. -You may add your own files to the upload or experiment with the pre-existing electronic lab book example. -The ELN follows the general structure of NOMAD ELN templates and you may refer to the [documentation](https://nomad-lab.eu/prod/v1/staging/docs/archive.html) or a [YouTube tutorial](https://youtu.be/o5ETHmGmnaI) (~1h) -for further information. -When the ELN is saved a NeXus file will be generated from the provided example data. -You may also view your supplied or generated NeXus files here with the H5Web viewer. -To do so open the **FILES** tab and just select a `.nxs` file. - -# Analysing the data - -The examples work through the use of NOMAD remote tools hub (NORTH) containers, i.e. besides using and dealing with the uploaded MPES data, an analysis container can be started. If you want to execute the examples locally, please refer to the `INSTALL.md` file in this directory. -Please note that the binning from raw files is rather memory intense and you should have at least 40 GB of available -memory to be able to execute this particular example. -If your local container suddenly stops and shows an error 137 it is due to memory limitations. - -In the container you'll find three example notebooks containing examples mentioned above. - -To start an analysis, note your upload id (which you find on top of this explanation) and select **ANALYZE** from the top menu, then **NOMAD Remote Tools Hub**. -In the appearing list you'll find the `mpes` Example, click on it and click **LAUNCH**. -After a few moments a new tab will open which displays a jupyter environment providing the required analysis tools. -To find the examples navigate to uploads inside the jupyter hub browser and select the folder with your noted upload id. -There you'll find the example `ipynb` notebooks. -Double-clicking one of the notebooks will open the example in the jupyter main window. -From here you find detailed instructions inside each of the notebooks. - -# Where to go from here? - -If you're interested in using this pipeline and NOMAD in general you'll find support at [FAIRmat](https://www.fairmat-nfdi.eu/fairmat/consortium). - -If you have questions regarding the experiments in the examples please refer to the [Dynamics of Correlated Materials](https://pc.fhi-berlin.mpg.de/docm/) or [Structural & Electronic Surface Dynamics](https://pc.fhi-berlin.mpg.de/sesd/) working group at the Fritz-Haber Institute Berlin. - -For general questions regarding the MPES pipeline and if you're interested in building one for your -own research workflow you may contact [Florian Dobener](https://www.fairmat-nfdi.eu/fairmat/fairmat_/fairmatteam) from the FAIRmat consortium. diff --git a/examples/data/mpes/WSe2.archive.json b/examples/data/mpes/WSe2.archive.json deleted file mode 100644 index fd20421725a4bbc74e01a0afb5641f8be6ab7536..0000000000000000000000000000000000000000 --- a/examples/data/mpes/WSe2.archive.json +++ /dev/null @@ -1,84 +0,0 @@ -{ - "data": { - "m_def": "../upload/raw/mpes.scheme.archive.yml#/definitions/section_definitions/0", - "output": "WSe2_eln.yaml", - "title": "Valence Band Dynamics - 800 nm linear s-polarized pump, 0.6 mJ/cm2 absorbed fluence", - "User": { - "name": "Julian Maklar", - "role": "Principal Investigator", - "affiliation": "Fritz Haber Institute of the Max Planck Society", - "address": "Faradayweg 4-6, 14915 Berlin", - "email": "maklar@fhi-berlin.mpg.de" - }, - "Instrument": { - "energy_resolution": 2.2430472876e-20, - "momentum_resolution": 800000000, - "temporal_resolution": 3.5e-14, - "Manipulator": { - "sample_temperature": 26.85 - }, - "Analyzer": { - "slow_axes": "delay", - "spatial_resolution": 0.00001, - "energy_resolution": 1.7623942974e-17, - "momentum_resolution": 800000000 - }, - "Source": { - "Probe": { - "frequency": 500000, - "photon_energy": 3.47672329578e-18 - }, - "Pump": { - "frequency": 500000, - "photon_energy": 2.4833737827e-19 - } - }, - "Beam": { - "Probe": { - "incident_energy": 3.4767232957799996e-18, - "incident_energy_spread": 1.7623942974e-20, - "pulse_duration": 2.0000000000000003e-14, - "incident_polarization": [ - 1, - 1, - 0, - 0 - ], - "extent": [ - 0.00007999999999999999, - 0.00007999999999999999 - ] - }, - "Pump": { - "incident_energy": 2.4833737826999997e-19, - "incident_energy_spread": 1.2817413071999999e-20, - "pulse_duration": 3.5e-14, - "incident_polarization": [ - 1, - -1, - 0, - 0 - ], - "extent": [ - 0.00022999999999999998, - 0.000265 - ], - "incident_wavelength": 8e-7, - "average_power": 0.3, - "pulse_energy": 6e-7, - "fluence": 1.5 - } - } - }, - "Sample": { - "preparation_date": "2019-01-13T09:00:00+00:00", - "sample_history": "Cleaved", - "chemical_formula": "WSe2", - "description": "Sample", - "name": "WSe2 Single Crystal", - "temperature": 26.85, - "gas_pressure": 5e-14 - } - }, - "m_ref_archives": {} -} \ No newline at end of file diff --git a/examples/data/mpes/WSe2_eln.yaml b/examples/data/mpes/WSe2_eln.yaml deleted file mode 100644 index 2c2d2d7e1539ef5105bfced1cf93a69e517f5712..0000000000000000000000000000000000000000 --- a/examples/data/mpes/WSe2_eln.yaml +++ /dev/null @@ -1,113 +0,0 @@ -Instrument: - Analyzer: - energy_resolution: - unit: eV - value: 110.00000000000001 - momentum_resolution: - unit: 1 / Ã… - value: 0.08 - slow_axes: delay - spatial_resolution: - unit: µm - value: 10.0 - Beam: - Probe: - extent: - unit: µm - value: - - 80.0 - - 80.0 - incident_energy: - unit: eV - value: 21.7 - incident_energy_spread: - unit: eV - value: 0.11 - incident_polarization: - - 1.0 - - 1.0 - - 0.0 - - 0.0 - pulse_duration: - unit: fs - value: 20.0 - Pump: - average_power: - unit: mW - value: 300.0 - extent: - unit: µm - value: - - 229.99999999999997 - - 265.0 - fluence: - unit: mJ / cm ** 2 - value: 0.15000000000000002 - incident_energy: - unit: eV - value: 1.5499999999999998 - incident_energy_spread: - unit: eV - value: 0.08 - incident_polarization: - - 1.0 - - -1.0 - - 0.0 - - 0.0 - incident_wavelength: - unit: nm - value: 799.9999999999999 - pulse_duration: - unit: fs - value: 35.0 - pulse_energy: - unit: µJ - value: 0.6 - Manipulator: - sample_temperature: - unit: K - value: 300.0 - Source: - Probe: - frequency: - unit: kHz - value: 500.0 - photon_energy: - unit: eV - value: 21.700000000000003 - Pump: - frequency: - unit: kHz - value: 500.0 - photon_energy: - unit: eV - value: 1.5500000000000003 - energy_resolution: - unit: meV - value: 140.0 - momentum_resolution: - unit: 1 / Ã… - value: 0.08 - temporal_resolution: - unit: fs - value: 35.0 -Sample: - chemical_formula: WSe2 - description: Sample - gas_pressure: - unit: mbar - value: 5.000000000000001e-11 - name: WSe2 Single Crystal - preparation_date: '2019-01-13T09:00:00+00:00' - sample_history: Cleaved - temperature: - unit: K - value: 300.0 -User: - address: Faradayweg 4-6, 14915 Berlin - affiliation: Fritz Haber Institute of the Max Planck Society - email: maklar@fhi-berlin.mpg.de - name: Julian Maklar - role: Principal Investigator -title: Valence Band Dynamics - 800 nm linear s-polarized pump, 0.6 mJ/cm2 absorbed - fluence diff --git a/examples/data/mpes/config_file.json b/examples/data/mpes/config_file.json deleted file mode 100644 index 226c89d73235fed448a3631be9facefa5a85340d..0000000000000000000000000000000000000000 --- a/examples/data/mpes/config_file.json +++ /dev/null @@ -1,357 +0,0 @@ -{ - "/@default": "entry", - "/ENTRY/@default": "data", - "/ENTRY/title": "['@eln:/ENTRY/title', '@attrs:metadata/entry_title']", - "/ENTRY/start_time": "@attrs:metadata/timing/acquisition_start", - "/ENTRY/experiment_institution": "Fritz Haber Institute - Max Planck Society", - "/ENTRY/experiment_facility": "Time Resolved ARPES", - "/ENTRY/experiment_laboratory": "Clean Room 4", - "/ENTRY/entry_identifier": { - "identifier":"@attrs:metadata/entry_identifier" - }, - "/ENTRY/end_time": "@attrs:metadata/timing/acquisition_stop", - "/ENTRY/duration": "@attrs:metadata/timing/acquisition_duration", - "/ENTRY/duration/@units": "s", - "/ENTRY/collection_time": "@attrs:metadata/timing/collection_time", - "/ENTRY/collection_time/@units": "s", - "/ENTRY/USER[user]": { - "name": "!['@eln:/ENTRY/User/name', '@attrs:metadata/user0/name']", - "role": "['@eln:/ENTRY/User/role', '@attrs:metadata/user0/role']", - "affiliation": "!['@eln:/ENTRY/User/affiliation', '@attrs:metadata/user0/affiliation']", - "address": "['@eln:/ENTRY/User/address', '@attrs:metadata/user0/address']", - "email": "['@eln:/ENTRY/User/email', '@attrs:metadata/user0/email']" - }, - "/ENTRY/INSTRUMENT[instrument]": { - "name": "Time-of-flight momentum microscope equipped delay line detector, at the endstation of the high rep-rate HHG source at FHI", - "name/@short_name": "TR-ARPES @ FHI", - "energy_resolution": { - "resolution": "!['@eln:/ENTRY/Instrument/Analyzer/energy_resolution', '@attrs:metadata/instrument/energy_resolution', '140']", - "resolution/@units": "meV", - "physical_quantity": "energy", - "type": "estimated" - }, - "RESOLUTION[temporal_resolution]": { - "resolution": 35.0, - "resolution/@units": "fs", - "physical_quantity": "time", - "type": "estimated" - }, - "RESOLUTION[momentum_resolution]": "@link:/entry/instrument/electronanalyser/momentum_resolution", - "pressure_gauge": { - "name": "sample_chamber_pressure", - "measurement": "pressure", - "value": "!['@eln:/ENTRY/Sample/gas_pressure', '@attrs:metadata/file/trARPES:XGS600:PressureAC:P_RD']", - "value/@units": "mbar" - }, - "ELECTRONANALYSER[electronanalyser]": { - "description": "SPECS Metis 1000 Momentum Microscope", - "device_information": { - "vendor": "SPECS GmbH", - "model": "Metis 1000 Momentum Microscope" - }, - "fast_axes": ["kx", "ky", "E"], - "slow_axes": "@attrs:metadata/instrument/analyzer/slow_axes", - "energy_resolution": { - "resolution": "!['@eln:/ENTRY/Instrument/Analyzer/energy_resolution', '@attrs:metadata/instrument/analyzer/energy_resolution']", - "resolution/@units": "meV", - "physical_quantity": "energy", - "type": "estimated" - }, - "momentum_resolution": { - "resolution": "!['@eln:/ENTRY/Instrument/Analyzer/momentum_resolution', '@attrs:metadata/instrument/analyzer/momentum_resolution']", - "resolution/@units": "1/angstrom", - "physical_quantity": "momentum", - "type": "estimated" - }, - "spatial_resolution": { - "resolution": "!['@eln:/ENTRY/Instrument/Analyzer/spatial_resolution', '@attrs:metadata/instrument/analyzer/spatial_resolution']", - "resolution/@units": "µm", - "physical_quantity": "length", - 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"distance": 0.0, - "distance/@units": "mm", - "incident_energy": "@attrs:metadata/instrument/beam/probe/incident_energy", - "incident_energy/@units": "eV", - "incident_energy_spread": "@attrs:metadata/instrument/beam/probe/incident_energy_spread", - "incident_energy_spread/@units": "eV", - "pulse_duration": "@attrs:metadata/instrument/beam/probe/pulse_duration", - "pulse_duration/@units": "fs", - "incident_polarization": "@attrs:metadata/instrument/beam/probe/incident_polarization", - "incident_polarization/@units": "V^2/mm^2", - "extent": "@attrs:metadata/instrument/beam/probe/extent", - "extent/@units": "µm", - "associated_source": "/entry/instrument/source_probe" - }, - "/ENTRY/INSTRUMENT[instrument]/sourceTYPE[source_pump]": { - "name": "OPCPA @ TR-ARPES @ FHI", - "probe": "visible light", - "type": "Optical Laser", - "mode": "Single Bunch", - "frequency": "@attrs:metadata/instrument/beam/pump/frequency", - "frequency/@units": "kHz", - "associated_beam": "/entry/instrument/beam_pump" - }, - "/ENTRY/INSTRUMENT[instrument]/beamTYPE[beam_pump]": { - "distance": 0.0, - "distance/@units": "mm", - "incident_energy": "@attrs:metadata/instrument/beam/pump/incident_energy", - "incident_energy/@units": "eV", - "incident_energy_spread": "@attrs:metadata/instrument/beam/pump/incident_energy_spread", - "incident_energy_spread/@units": "eV", - "incident_wavelength": "@attrs:metadata/instrument/beam/pump/incident_wavelength", - "incident_wavelength/@units": "nm", - "pulse_duration": "@attrs:metadata/instrument/beam/pump/pulse_duration", - "pulse_duration/@units": "fs", - "incident_polarization": "@attrs:metadata/instrument/beam/pump/incident_polarization", - "incident_polarization/@units": "V^2/mm^2", - "pulse_energy": "@attrs:metadata/instrument/beam/pump/pulse_energy", - "pulse_energy/@units": "µJ", - "average_power": "@attrs:metadata/instrument/beam/pump/average_power", - "average_power/@units": "mW", - "extent": "@attrs:metadata/instrument/beam/pump/extent", - "extent/@units": "µm", - "fluence": "@attrs:metadata/instrument/beam/pump/fluence", - "fluence/@units": "mJ/cm^2", - "associated_source": "/entry/instrument/source_pump" - }, - "/ENTRY/INSTRUMENT[instrument]/MANIPULATOR[manipulator]": { - "temperature_sensor": { - "name": "sample_temperature", - "measurement": "temperature", - "value": "@attrs:metadata/file/trARPES:Carving:TEMP_RBV", - "value/@units": "K" - }, - "sample_bias_voltmeter": { - "name": "sample_bias", - "measurement": "voltage", - "value": "@attrs:metadata/file/KTOF:Lens:Sample:V", - "value/@units": "V" - }, - "depends_on": "/entry/instrument/manipulator/transformations/trans_z", - "TRANSFORMATIONS[transformations]": { - "AXISNAME[trans_z]": -0.32, - "AXISNAME[trans_z]/@depends_on": "rot_z", - "AXISNAME[trans_z]/@transformation_type": "translation", - "AXISNAME[trans_z]/@units": "m", - "AXISNAME[trans_z]/@vector": [ - 0, - 0, - 1 - ], - "AXISNAME[rot_z]/@depends_on": "rot_x", - "AXISNAME[rot_z]": -25.0, - "AXISNAME[rot_z]/@transformation_type": "rotation", - "AXISNAME[rot_z]/@units": "degrees", - "AXISNAME[rot_z]/@vector": [ - 0, - 0, - 1 - ], - "AXISNAME[rot_x]/@depends_on": ".", - "AXISNAME[rot_x]": -90.0, - "AXISNAME[rot_x]/@transformation_type": "rotation", - "AXISNAME[rot_x]/@units": "degrees", - "AXISNAME[rot_x]/@vector": [ - 1, - 0, - 0 - ] - } - }, - "/ENTRY/SAMPLE[sample]": { - "preparation_date": "@attrs:metadata/sample/preparation_date", - "history/notes/type": "text/plain", - "history/notes/description": "@attrs:metadata/sample/sample_history", - "description": "@attrs:metadata/sample/chemical_formula", - "name": "@attrs:metadata/sample/chemical_formula", - "situation": "vacuum", - "SUBSTANCE[substance]/molecular_formula_hill": "@attrs:metadata/sample/chemical_formula", - "temperature_env": { - "temperature_sensor": "@link:/entry/instrument/manipulator/temperature_sensor" - }, - "gas_pressure_env": { - "pressure_gauge": "@link:/entry/instrument/pressure_gauge" - }, - "bias_env": { - "voltmeter": "@link:/entry/instrument/manipulator/sample_bias_voltmeter" - }, - "depends_on": "/entry/sample/transformations/corrected_phi", - "TRANSFORMATIONS[transformations]": { - "AXISNAME[corrected_phi]/@depends_on": "rot_omg", - "AXISNAME[corrected_phi]": 90.0, - "AXISNAME[corrected_phi]/@units": "degrees", - "AXISNAME[corrected_phi]/@transformation_type": "rotation", - "AXISNAME[corrected_phi]/@vector": [ - 0, - 1, - 0 - ], - "AXISNAME[rot_omg]/@depends_on": "rot_phi", - "AXISNAME[rot_omg]": "@attrs:metadata/file/trARPES:Carving:OMG.RBV", - "AXISNAME[rot_omg]/@units": "degrees", - "AXISNAME[rot_omg]/@transformation_type": "rotation", - "AXISNAME[rot_omg]/@vector": [ - 1, - 0, - 0 - ], - "AXISNAME[rot_phi]/@depends_on": "rot_tht", - "AXISNAME[rot_phi]": "@attrs:metadata/file/trARPES:Carving:PHI.RBV", - "AXISNAME[rot_phi]/@units": "degrees", - "AXISNAME[rot_phi]/@transformation_type": "rotation", - "AXISNAME[rot_phi]/@vector": [ - 0, - 1, - 0 - ], - "AXISNAME[rot_tht]/@depends_on": "trans_z", - "AXISNAME[rot_tht]": "@attrs:metadata/file/trARPES:Carving:THT.RBV", - "AXISNAME[rot_tht]/@units": "degrees", - "AXISNAME[rot_tht]/@transformation_type": "rotation", - "AXISNAME[rot_tht]/@vector": [ - 0, - 0, - 1 - ], - "AXISNAME[trans_z]/@depends_on": "trans_y", - "AXISNAME[trans_z]": "@attrs:metadata/file/trARPES:Carving:TRZ.RBV", - "AXISNAME[trans_z]/@units": "mm", - "AXISNAME[trans_z]/@transformation_type": "translation", - "AXISNAME[trans_z]/@vector": [ - 0, - 0, - 1 - ], - "AXISNAME[trans_y]/@depends_on": "trans_x", - "AXISNAME[trans_y]": "@attrs:metadata/file/trARPES:Carving:TRY.RBV", - "AXISNAME[trans_y]/@units": "mm", - "AXISNAME[trans_y]/@transformation_type": "translation", - "AXISNAME[trans_y]/@vector": [ - 0, - 1, - 0 - ], - "AXISNAME[trans_x]/@depends_on": "/entry/instrument/manipulator/transformations/trans_z", - "AXISNAME[trans_x]": "@attrs:metadata/file/trARPES:Carving:TRX.RBV", - "AXISNAME[trans_x]/@units": "mm", - "AXISNAME[trans_x]/@transformation_type": "translation", - "AXISNAME[trans_x]/@vector": [ - 1, - 0, - 0 - ] - } - }, - "/ENTRY/PROCESS_MPES[process]/DISTORTION[distortion]": { - "symmetry": "@attrs:metadata/momentum_correction/rotsym", - "symmetry/@units": "", - "original_centre": "@attrs:metadata/momentum_correction/pcent", - "original_centre/@units": "", - "original_points": "@attrs:metadata/momentum_correction/pouter", - "original_points/@units": "", - "cdeform_field": "@attrs:metadata/momentum_correction/cdeform_field", - "cdeform_field/@units": "", - "rdeform_field": "@attrs:metadata/momentum_correction/rdeform_field", - "rdeform_field/@units": "" - }, - "/ENTRY/PROCESS_MPES[process]/REGISTRATION[registration]": { - "depends_on": "/entry/process/registration/transformations/rot_z", - "TRANSFORMATIONS[transformations]": { - "AXISNAME[trans_x]": "@attrs:metadata/momentum_correction/adjust_params/xtrans", - "AXISNAME[trans_x]/@transformation_type": "translation", - "AXISNAME[trans_x]/@units": "pixels", - "AXISNAME[trans_x]/@vector": "@attrs:metadata/momentum_correction/adjust_params/x_vector", - "AXISNAME[trans_x]/@depends_on": ".", - "AXISNAME[trans_y]": "@attrs:metadata/momentum_correction/adjust_params/ytrans", - "AXISNAME[trans_y]/@units": "pixels", - "AXISNAME[trans_y]/@transformation_type": "translation", - "AXISNAME[trans_y]/@vector": "@attrs:metadata/momentum_correction/adjust_params/y_vector", - "AXISNAME[trans_y]/@depends_on": "trans_x", - "AXISNAME[rot_z]": "@attrs:metadata/momentum_correction/adjust_params/angle", - "AXISNAME[rot_z]/@units": "degrees", - "AXISNAME[rot_z]/@transformation_type": "rotation", - "AXISNAME[rot_z]/@offset": "@attrs:metadata/momentum_correction/adjust_params/offset", - "AXISNAME[rot_z]/@vector": "@attrs:metadata/momentum_correction/adjust_params/rotation_vector", - "AXISNAME[rot_z]/@depends_on": "trans_y" - } - }, - "/ENTRY/PROCESS_MPES[process]/energy_calibration":{ - "coefficients": "@attrs:metadata/energy_correction/calibration/coefficients", - "coefficients/@units": "", - "fit_function": "@attrs:metadata/energy_correction/calibration/fit_function", - "original_axis": "@attrs:metadata/energy_correction/tof", - "original_axis/@units": "ns", - "calibrated_axis": "@attrs:metadata/energy_correction/calibration/axis", - "calibrated_axis/@units": "eV", - "physical_quantity": "energy" - }, - "/ENTRY/PROCESS_MPES[process]/CALIBRATION[kx_calibration]": { - "scaling": "@attrs:metadata/momentum_correction/calibration/scale_kx", - "scaling/@units": "", - "offset": "@attrs:metadata/momentum_correction/offset_kx", - "offset/@units": "", - "calibrated_axis": "@attrs:metadata/momentum_correction/calibration/axis_kx", - "calibrated_axis/@units": "1/angstrom", - "physical_quantity": "momentum" - }, - "/ENTRY/PROCESS_MPES[process]/CALIBRATION[ky_calibration]": { - "scaling": "@attrs:metadata/momentum_correction/calibration/scale_ky", - "scaling/@units": "", - "offset": "@attrs:metadata/momentum_correction/offset_ky", - "offset/@units": "", - "calibrated_axis": "@attrs:metadata/momentum_correction/calibration/axis_ky", - "calibrated_axis/@units": "1/angstrom", - "physical_quantity": "momentum" - }, - "/ENTRY/data": { - "@axes": "@data:dims", - "@*_indices": "@data:*.index", - "@signal": "data", - "data": "@data:data", - "data/@units": "counts", - "*": "@data:*.data", - "*/@units": "@data:*.unit", - "energy/@type": "binding" - } -} \ No newline at end of file diff --git a/examples/data/mpes/downloads.archive.yaml b/examples/data/mpes/downloads.archive.yaml deleted file mode 100644 index 6df6b50710c9f8a668298fc80398b10609a3759c..0000000000000000000000000000000000000000 --- a/examples/data/mpes/downloads.archive.yaml +++ /dev/null @@ -1,13 +0,0 @@ -data: - m_def: nomad.datamodel.metainfo.downloads.Downloads - mainfiles: - - TiTe2/TiTe2_0deg.nxs - - TiTe2/TiTe2_60deg.nxs - - mpes.archive.json - downloads: - - url: https://zenodo.org/records/7573825/files/MoTe2.h5?download=1 - output: MoTe2.h5 - - url: https://zenodo.org/records/5541490/files/TiTe2_0deg.nxs?download=1 - output: TiTe2/TiTe2_0deg.nxs - - url: https://zenodo.org/records/5541490/files/TiTe2_60deg.nxs?download=1 - output: TiTe2/TiTe2_60deg.nxs \ No newline at end of file diff --git a/examples/data/mpes/eln_data.yaml b/examples/data/mpes/eln_data.yaml deleted file mode 100644 index 1d5772da6277c413a5efef1e6514d7f9e1bf3112..0000000000000000000000000000000000000000 --- a/examples/data/mpes/eln_data.yaml +++ /dev/null @@ -1,112 +0,0 @@ -Instrument: - Analyzer: - energy_resolution: - unit: eV - value: 110.00000000000001 - momentum_resolution: - unit: 1 / Ã… - value: 0.08 - slow_axes: delay - spatial_resolution: - unit: µm - value: 10.0 - Beam: - Probe: - extent: - unit: µm - value: - - 80.0 - - 80.0 - incident_energy: - unit: eV - value: 21.7 - incident_energy_spread: - unit: eV - value: 0.11 - incident_polarization: - - 1.0 - - 1.0 - - 0.0 - - 0.0 - pulse_duration: - unit: fs - value: 20.0 - Pump: - average_power: - unit: mW - value: 300.0 - extent: - unit: µm - value: - - 229.99999999999997 - - 265.0 - fluence: - unit: mJ / cm ** 2 - value: 0.15000000000000002 - incident_energy: - unit: eV - value: 1.5499999999999998 - incident_energy_spread: - unit: eV - value: 0.08 - incident_polarization: - - 1.0 - - -1.0 - - 0.0 - - 0.0 - incident_wavelength: - unit: nm - value: 799.9999999999999 - pulse_duration: - unit: fs - value: 35.0 - pulse_energy: - unit: µJ - value: 0.6 - Manipulator: - sample_temperature: - unit: K - value: 300.0 - Source: - Probe: - frequency: - unit: kHz - value: 500.0 - photon_energy: - unit: eV - value: 21.700000000000003 - Pump: - frequency: - unit: kHz - value: 500.0 - photon_energy: - unit: eV - value: 1.5500000000000003 - energy_resolution: - unit: meV - value: 140.0 - momentum_resolution: - unit: 1 / Ã… - value: 0.08 - temporal_resolution: - unit: fs - value: 35.0 -Sample: - chemical_formula: WSe2 - description: Sample - gas_pressure: - unit: mbar - value: 5.000000000000001e-11 - name: WSe2 Single Crystal - preparation_date: '2019-01-13T09:00:00+00:00' - sample_history: Cleaved - temperature: - unit: K - value: 300.0 -User: - address: Faradayweg 4-6, 14915 Berlin - affiliation: Fritz Haber Institute of the Max Planck Society - email: maklar@fhi-berlin.mpg.de - name: Julian Maklar - role: Principal Investigator -title: Valence Band Dynamics - 800 nm linear s-polarized pump, 0.6 mJ/cm2 absorbed fluence diff --git a/examples/data/mpes/mpes.scheme.archive.yml b/examples/data/mpes/mpes.scheme.archive.yml deleted file mode 100644 index e0ee3c4fd395e75267a35e9388c7633ca538922b..0000000000000000000000000000000000000000 --- a/examples/data/mpes/mpes.scheme.archive.yml +++ /dev/null @@ -1,312 +0,0 @@ -definitions: - name: "MPES ELN Example" - sections: - MPES: - base_sections: - - "pynxtools.nomad.dataconverter.ElnYamlConverter" - - "nomad.datamodel.data.EntryData" - m_annotations: - template: - reader: mpes - nxdl: NXmpes - eln: - hide: [] - quantities: - title: - type: str - m_annotations: - eln: - component: StringEditQuantity - sub_sections: - User: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - role: - type: str - m_annotations: - eln: - component: StringEditQuantity - affiliation: - type: str - m_annotations: - eln: - component: StringEditQuantity - address: - type: str - m_annotations: - eln: - component: StringEditQuantity - email: - type: str - m_annotations: - eln: - component: StringEditQuantity - - Instrument: - section: - quantities: - energy_resolution: - type: np.float64 - unit: joule - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "meV" - momentum_resolution: - type: np.float64 - unit: 1/meter - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "1/angstrom" - temporal_resolution: - type: np.float64 - unit: second - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "fs" - sub_sections: - Manipulator: - section: - quantities: - sample_temperature: - type: np.float64 - unit: celsius - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "kelvin" - Analyzer: - section: - quantities: - slow_axes: - type: str - m_annotations: - eln: - component: StringEditQuantity - spatial_resolution: - type: np.float64 - unit: meter - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "micrometer" - energy_resolution: - type: np.float64 - unit: joule - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "eV" - momentum_resolution: - type: np.float64 - unit: 1/meter - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "1/angstrom" - Source: - section: - sub_sections: - Probe: - section: - quantities: - frequency: - type: np.float64 - unit: hertz - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "kilohertz" - photon_energy: - type: np.float64 - unit: joule - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "eV" - Pump: - section: - quantities: - frequency: - type: np.float64 - unit: hertz - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "kilohertz" - photon_energy: - type: np.float64 - unit: joule - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "eV" - Beam: - section: - sub_sections: - Probe: - section: - quantities: - incident_energy: - type: np.float64 - unit: joule - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0 - defaultDisplayUnit: "eV" - incident_energy_spread: - type: np.float64 - unit: joule - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0 - defaultDisplayUnit: "eV" - pulse_duration: - type: np.float64 - unit: second - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0 - defaultDisplayUnit: "fs" - incident_polarization: - type: np.float64 - shape: ["4"] - description: Incident Stokes Vector - m_annotations: - eln: - component: NumberEditQuantity - extent: - type: np.float64 - shape: ["2"] - unit: meter - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "micrometer" - Pump: - section: - quantities: - incident_energy: - type: np.float64 - unit: joule - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0 - defaultDisplayUnit: "eV" - incident_energy_spread: - type: np.float64 - unit: joule - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0 - defaultDisplayUnit: "eV" - pulse_duration: - type: np.float64 - unit: second - m_annotations: - eln: - component: NumberEditQuantity - minValue: 0 - defaultDisplayUnit: "fs" - incident_polarization: - type: np.float64 - shape: ["4"] - m_annotations: - eln: - component: NumberEditQuantity - extent: - type: np.float64 - shape: ["2"] - unit: meter - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "micrometer" - incident_wavelength: - type: np.float64 - unit: meter - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "nanometer" - average_power: - type: np.float64 - unit: watt - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "milliwatt" - pulse_energy: - type: np.float64 - unit: joule - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "microjoule" - fluence: - type: np.float64 - unit: joule / meter ** 2 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "millijoule / centimeter**2" - Sample: - section: - m_annotations: - eln: - overview: true - quantities: - preparation_date: - type: Datetime - m_annotations: - eln: - component: DateTimeEditQuantity - sample_history: - type: str - m_annotations: - eln: - component: StringEditQuantity - chemical_formula: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: - type: str - m_annotations: - eln: - component: StringEditQuantity - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - temperature: - type: np.float64 - unit: celsius - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "kelvin" - gas_pressure: - type: np.float64 - unit: bar - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: "mbar" diff --git a/examples/data/mpes/sed_config/mpes_example_config.yaml b/examples/data/mpes/sed_config/mpes_example_config.yaml deleted file mode 100644 index 90a6624d111a570bd97312831ccf505bb85dfaba..0000000000000000000000000000000000000000 --- a/examples/data/mpes/sed_config/mpes_example_config.yaml +++ /dev/null @@ -1,314 +0,0 @@ -core: - # Set verbosity of sed - verbose: True - # The loader to use. The mpes loader allows for loading hdf5 files from the METIS momentum microscope. - loader: mpes - # Option to use the copy tool to mirror data to a local storage location before processing. - use_copy_tool: False - # path to the root of the source data directory - copy_tool_source: "/path/to/data/" - # path to the root or the local data storage - copy_tool_dest: "/path/to/localDataStore/" - # optional keyworkds for the copy tool: - copy_tool_kwds: - # number of parallel copy jobs - ntasks: 20 - # group id to set for copied files and folders - gid: 1001 - -dataframe: - # hdf5 group names to read from the h5 files (for mpes reader) - hdf5_groupnames: ["Stream_0", "Stream_1", "Stream_2", "Stream_4"] - # aliases to assign to the dataframe columns for the corresponding hdf5 streams - hdf5_aliases: - Stream_0: "X" - Stream_1: "Y" - Stream_2: "t" - Stream_4: "ADC" - # dataframe column name for the time stamp column - time_stamp_alias: "timeStamps" - # hdf5 group name containing eventIDs occuring at every millisecond (used to calculate timestamps) - ms_markers_group: "msMarkers" - # hdf5 attribute containing the timestamp of the first event in a file - first_event_time_stamp_key: "FirstEventTimeStamp" - # Time stepping in seconds of the succesive events in the timed dataframe - timed_dataframe_unit_time: 0.001 - # list of columns to apply jitter to - jitter_cols: ["X", "Y", "t", "ADC"] - # dataframe column containing x coordinates - x_column: "X" - # dataframe column containing y coordinates - y_column: "Y" - # dataframe column containing time-of-flight data - tof_column: "t" - # dataframe column containing analog-to-digital data - adc_column: "ADC" - # dataframe column containing corrected x coordinates - corrected_x_column: "Xm" - # dataframe column containing corrected y coordinates - corrected_y_column: "Ym" - # dataframe column containing corrected time-of-flight data - corrected_tof_column: "tm" - # dataframe column containing kx coordinates - kx_column: "kx" - # dataframe column containing ky coordinates - ky_column: "ky" - # dataframe column containing energy data - energy_column: "energy" - # dataframe column containing delay data - delay_column: "delay" - # time length of a base time-of-flight bin in ns - tof_binwidth: 4.125e-12 - # Binning factor of the tof_column-data compared to tof_binwidth (2^(tof_binning-1)) - tof_binning: 2 - # binning factor used for the adc coordinate (2^(adc_binning-1)) - adc_binning: 3 - # Default units for dataframe entries - units: - X: 'step' - Y: 'step' - t: 'step' - tof_voltage: 'V' - extractor_voltage: 'V' - extractor_current: 'A' - cryo_temperature: 'K' - sample_temperature: 'K' - dld_time: 'ns' - delay: 'ps' - timeStamp: 's' - energy: 'eV' - E: 'eV' - kx: '1/A' - ky: '1/A' - -energy: - # Number of bins to use for energy calibration traces - bins: 1000 - # Bin ranges to use for energy calibration curves (for tof_binning=0) - ranges: [128000, 138000] - # hdf5 path to attribute storing bias information for a given file - bias_key: "@KTOF:Lens:Sample:V" - # Option to normalize energy calibration traces - normalize: True - # Pixel range for smoothing - normalize_span: 7 - # Spline order for smoothing - normalize_order: 1 - # Radius parameter for fastdtw algorithm to find path correspondence - fastdtw_radius: 2 - # Window around a peak to make sure that no other peaks are present - peak_window: 7 - # Mehtod to use for energy calibration - calibration_method: "lmfit" - # Energy scale to use for energy calibration - energy_scale: "kinetic" - # Approximate position of the high-energy-cutoff in tof_column bins, - # used for displaying a graph to choose the energy correction function parameters. - tof_fermi: 132250 - # TOF range to visualize for the correction tool around tof_fermi - tof_width: [-600, 1000] - # x-intergration range for the correction tool around the center pixel - x_width: [-20, 20] - # y-intergration range for the correction tool around the center pixel - y_width: [-20, 20] - # High intensity cutoff for the visulaization tool - color_clip: 300 - correction: - # Correction type - correction_type: "Lorentzian" - # Correction amplitude - amplitude: 2.5 - # center coordinates for the correction (in detector coordinates) - center: [730.0, 730.0] - # gamma value for the Lorentzian correction (same for x and y) - gamma: 920.0 - # sigma value for the gaussian correction (same for x and y) - sigma: 700.0 - # diameter value for the radial correction (same for x and y) - diameter: 3000.0 - # Default energy calibration - calibration: - # time-of-flight distance (in m) - d: 1.058206295066418 - # time offset (in ns) - t0: 7.684410678887588e-07 - # energy offset (in eV) - E0: -30.440035779171833 - # energy scale of calibration - energy_scale: "kinetic" - -momentum: - # binning axes to use for momentum correction/calibration. - # Axes names starting with "@" refer to keys in the "dataframe" section - axes: ["@x_column", "@y_column", "@tof_column"] - # Bin numbers used for the respective axes - bins: [512, 512, 300] - # bin ranges to use (in unbinned detector coordinates) - ranges: [[-256, 1792], [-256, 1792], [132000, 136000]] - # The x/y pixel ranges of the detector - detector_ranges: [[0, 2048], [0, 2048]] - # The center pixel of the detector in the binned x/y coordinates - center_pixel: [256, 256] - # Sigma parameter for feature selection (intensity above background) - sigma: 5 - # FWHM parameter for feature selection (width of features to extract) - fwhm: 8 - # Sigma_radius parameter for feature selection (variation of radius size) - sigma_radius: 1 - # default momentum calibration - calibration: - # x momentum scaleing factor - kx_scale: 0.010729535670610963 - # y momentum scaleing factor - ky_scale: 0.010729535670610963 - # x BZ center pixel - x_center: 256.0 - # y BZ center pixel - y_center: 256.0 - # x start value of the calibration dataset - rstart: -256. - # y start value of the calibration dataset - cstart: -256. - # x direction pixel stepping of the calibration dataset - rstep: 4.0 - # y direction pixel stepping of the calibration dataset - cstep: 4.0 - correction: - # default feature points used for calculating the distortion correction. - feature_points: [[203.2, 341.96], [299.16, 345.32], [350.25, 243.70], [304.38, 149.88], [199.52, 152.48], [154.28, 242.27], [248.29, 248.62]] - # rotational symmetry of the structure used for correction. Should be an even number - rotation_symmetry: 6 - # Option whether the center of the structure is included in the feature points. - include_center: True - # Option whether the center should be included in the correction algorithm - use_center: True - -delay: - # value ranges of the analog-to-digital converter axes used for encoding the delay stage position - # (in unbinned coordinates) - adc_range: [1900, 25600] - # hdf5 attribute containing the starting point of the delay stage - p1_key: "@trARPES:DelayStage:p1" - # hdf5 attribute containing the end point of the delay stage - p2_key: "@trARPES:DelayStage:p2" - # hdf5 attribute containing the t0 value of the delay stage - t0_key: "@trARPES:DelayStage:t0" - -binning: - # Histogram computation mode to use. - hist_mode: "numba" - # Mode for hostogram recombination to use - mode: "fast" - # Whether to display a progress bar - pbar: True - # Number of parallel binning threads to use - num_cores: 20 - # Number of multithreading threads per worker thread - threads_per_worker: 4 - # API for numpy multithreading - threadpool_API: "blas" - -histogram: - # number of bins used for histogram visualization - bins: [80, 80, 80, 80] - # default axes to use for histgram visualization. - # Axes names starting with "@" refer to keys in the "dataframe" section - axes: ["@x_column", "@y_column", "@tof_column", "@adc_column"] - # default ranges to use for histogram visualization (in unbinned detector coordinates) - ranges: [[0, 1800], [0, 1800], [128000, 138000], [0, 32000]] - -metadata: - # URL of the epics archiver request engine - archiver_url: "http://aa0.fhi-berlin.mpg.de:17668/retrieval/data/getData.json?pv=" - # EPICS channels to collect from EPICS archiver - epics_pvs: ["KTOF:Lens:Extr:I", "trARPES:Carving:TEMP_RBV", "trARPES:XGS600:PressureAC:P_RD", "KTOF:Lens:UDLD:V", "KTOF:Lens:Sample:V", "KTOF:Apertures:m1.RBV", "KTOF:Apertures:m2.RBV", "KTOF:Apertures:m3.RBV", "trARPES:Carving:TRX.RBV", "trARPES:Carving:TRY.RBV", "trARPES:Carving:TRZ.RBV", "trARPES:Carving:THT.RBV", "trARPES:Carving:PHI.RBV", "trARPES:Carving:OMG.RBV"] - # hdf5 attribute containing the field aperture "in" motor position - fa_in_channel: 'KTOF:Apertures:m1.RBV' - # hdf5 attribute containing the field aperture "hor" motor position - fa_hor_channel: 'KTOF:Apertures:m2.RBV' - # hdf5 attribute containing the contrast aperture "in" motor position - ca_in_channel: 'KTOF:Apertures:m3.RBV' - # dictionary containing contrast and field aperture motor positions and sizes - aperture_config: - "2018-01-23T19:35:15": - fa_size: - '750': [[-3.0, -1.4], [-5.4, -4.6]] - grid: [[-3.0, -1.4], [0.15, 1.75]] - '1500': [[-3.0, -1.4], [6.25, 7.75]] - '200': [[3.3, 4.4], [-5.4, -4.6]] - '500': [[3.3, 4.4], [0.15, 1.75]] - '1000': [[3.3, 4.4], [6.25, 7.75]] - '20': [[9.6, 10.1], [-5.4, -4.6]] - '50': [[9.6, 10.1], [0.15, 1.75]] - '100': [[9.6, 10.1], [6.25, 7.75]] - open: [[-15, -9.0], [-15, -8.9]] - ca_size: - '50': [8.0, 8.4] - '200': [-0.5, -0.9] - '100': [3.4, 3.8] - grid: [-5.3, -5.9] - open: [-12.0, -8] - "2020-01-23T19:35:15": - fa_size: - '750': [[-6.2, -4.8], [5.0, 6.0]] - grid: [[-6.2, -4.8], [-0.7, -0.3]] - '500': [[-6.2, -4.8], [-7.0, -6.0]] - '200': [[0.5, 0.9], [-0.7, -0.3]] - '100': [[0.5, 0.9], [-7.0, -6.0]] - '300': [[0.5, 0.9], [5.0, 6.0]] - '10': [[6.5, 6.9], [-7.0, -6.0]] - '20': [[6.5, 6.9], [-0.7, -0.3]] - '50': [[6.5, 6.9], [5.0, 6.0]] - open: [[-15, -8.5], [-15, -8.9]] - ca_size: - '50': [9.0, 11.0] - '300': [-0.1, 0.1] - '200': [0.7, 1.5] - '100': [5.1, 5.9] - grid: [-5.5, -5.2] - open: [-15, -8.5] - # dictionary containing lens mode configurations - lens_mode_config: - "6kV_kmodem4.0_20VTOF_v3.sav": - Extr: 6000.0 - UCA: 1200 - UFA: 600.0 - Z1: 2452.9 - Z2: 1489.9 - A: 420.07 - B: 2494.8 - C: 489.2 - D: 228.05 - E: 113.82 - F: 54.232 - G: 20.0 - H: 25.5 - I: 36.0 - TOF: 20.0 - MCPfront: 20.0 - "6kV_kmodem4.0_30VTOF_453ns_focus.sav": - Extr: 6000.0 - UCA: 1200 - UFA: 600.0 - Z1: 2452.9 - Z2: 1489.9 - A: 403.07 - B: 2500 - C: 422.25 - D: 208.88 - E: 199.49 - F: 68.735 - G: 30.0 - H: 30.0 - I: 44.5 - TOF: 30.0 - MCPfront: 30.0 - -nexus: - # pynxtools reader to use for saving NXmpes files - reader: "mpes" - # NeXus application definition to use for saving - definition: "NXmpes" - # List conatining additional input files to be handed to the pynxtools converter tool, - # e.g. containing a configuration file, and additional metadata. - input_files: ["config_file.json"] diff --git a/examples/data/stm/README.md b/examples/data/stm/README.md deleted file mode 100644 index ec9d22dff754069dc12a907a404a339ca1073e3a..0000000000000000000000000000000000000000 --- a/examples/data/stm/README.md +++ /dev/null @@ -1,10 +0,0 @@ -# STM Reader -This is an example of STM in NOMAD. The example can be utilised to upload the experimental data from STM experiments (but you still need to modify the config file according to the data structure in experimental file). In order to understand the reader functionality and config file structure, please visit the [reader documentation ](https://fairmat-nfdi.github.io/pynxtools-stm/). - -The prime purpose of the reader is to transform data from measurement files into community-defined concepts constructed by the SPM community which allows experimentalists to store, organize, search, analyze, and share experimental data (only within the [NOMAD](https://nomad-lab.eu/nomad-lab/) platform) among the scientific communities. The reader builds on the [NXsts](https://github.com/FAIRmat-NFDI/nexus_definitions/blob/fairmat/contributed_definitions/NXsts.nxdl.xml) application definition and needs an experimental file, a config file and a eln file to transform the experimental data into the [NXsts](https://github.com/FAIRmat-NFDI/nexus_definitions/blob/fairmat/contributed_definitions/NXsts.nxdl.xml) application concepts. - -## Supported File Formats and File Versions - -- Can parse Scanning Tunneling Microscopy (STM) from - - `.sxm` file format from Nanonis: - - Versions: Generic 5e, Generic 4.5 \ No newline at end of file diff --git a/examples/data/stm/STM_nanonis_generic_5e.sxm b/examples/data/stm/STM_nanonis_generic_5e.sxm deleted file mode 100644 index ef60f0cb7e621a6a707cb13f98b04cd906bbaae3..0000000000000000000000000000000000000000 Binary files a/examples/data/stm/STM_nanonis_generic_5e.sxm and /dev/null differ diff --git a/examples/data/stm/STS.scheme.archive.yaml b/examples/data/stm/STS.scheme.archive.yaml deleted file mode 100644 index 86ecb5f428647776eec8bb001fe449ae64a6021c..0000000000000000000000000000000000000000 --- a/examples/data/stm/STS.scheme.archive.yaml +++ /dev/null @@ -1,820 +0,0 @@ -definitions: - name: Eln example for STM/STS (Scanning Tunneling Microscopy / Scanning Tunneling Spectroscopy) - sections: - stm: - base_sections: - - pynxtools.nomad.dataconverter.NexusDataConverter - - nomad.datamodel.data.EntryData - m_annotations: - template: - reader: stm - nxdl: NXsts - eln: - hide: [] - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot (e.g. backward, forward) to be displayed on the entry of NeXus file - definition: - type: - type_kind: Enum - type_data: - - NXsts - m_annotations: - eln: - component: EnumEditQuantity - description: '' - experiment_type: - type: - type_kind: Enum - type_data: - - sts - - stm - m_annotations: - eln: - component: EnumEditQuantity - description: 'Only two type of experiments are allowed: sts and stm.' - type: - type: - type_kind: Enum - type_data: - - background - - reference - - sample - # TODO: Are there other types e.g. foreground - m_annotations: - eln: - component: EnumEditQuantity - description: | - The equipments and techniques as well as the parameter settings - and reference signals are used during the experiments used in the scanning - tunneling microscopy(STM). - entry_identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the output file, with the number of scans at the end.e.g. - (e.g. 221122_Au_5K00014) ' - # TODO: Confirm it. - collection_identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the series output file, which represents only - the public part of the output file. (e.g. 221122_Au_5K). - experiment_identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - Path to storage of output files. (e.g. Path C:\Users\SPM-PEEM\Desktop\DATA_Nanonis\20220711_CreaTec_Service_Benchmarks_LHe\Nanonis-Session-PMD100-HVHU_CreaTec_Service_PalmaLabBerlin220711) - experiment_description: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - Descriptive comments for this experiment, added by the experimenter, - coming from the output file. (e.g. Comment01 SYNC & Filter LP 8order WITHDRAW - 600 steps, locked Au(111), 50pA, 100 mV set point, 1mV DCA, 973Hz,138 - 1st H, -84 2nd H). - sub_sections: - Instrument: - section: - m_annotations: - eln: - overview: true - sub_sections: - hardware: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - Name of the hardware. (e.g. Nanonis). - model: - type: - type_kind: Enum - type_data: - - Generic 5e - m_annotations: - eln: - component: EnumEditQuantity - description: | - Version or model of the component named by the manufacturer (e.g. Nanonis). - # TODO add option for model - model/@version: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - If model has a distinquishable version (e.g. BP5e). - # TODO add option for model/@version - software: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - model: - type: - type_kind: Enum - type_data: - - Generic - m_annotations: - eln: - component: EnumEditQuantity - description: | - Version or model of the component named by the manufacturer. - model/@version: - type: - type_kind: Enum - type_data: - - Generic 5e - - Generic 4.5 - m_annotations: - eln: - component: EnumEditQuantity - description: | - If model has a distinquishable version. - vendor: - type: - type_kind: Enum - type_data: - - nanonis - m_annotations: - eln: - component: EnumEditQuantity - description: Vendor of the software. - rt_release: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: RT release. - ui_release: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: UI release. - current_amplifier: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - amplification_factor: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - The amplification factor of the current amplifier. (e.g. 1E+3). - lock_in: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - status: - type: - type_kind: Enum - type_data: - - "ON" - - "OFF" - m_annotations: - eln: - component: EnumEditQuantity - description: | - Status of Lock-in device whether while ferfoming the experiment. - modulation_signal: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: | - This is the signal on which the modulation (sine) will be added. - modulation_frequency: - type: np.float64 - unit: Hz - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: Hz - description: | - The signal is modulated by adding the frequency of the sine modulation. The - modulation frequency spans can be from 10 mHz to 40 kHz, corresponding to the output filter - cut-off range. When dealing with harmonics, it's essential to ensure that the - harmonic frequencies remain below ~100 kHz, which aligns with the input filter cut-off. - Be mindful that hardware filters might impact the amplitude as the signal approaches - their cut-off frequencies (e.g. 973E+0). - modulation_amplitude: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: | - The amplitude (in physical units of modulated signal) of the sine modulation. - demodulated_signal: - type: np.float64 - unit: A - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: A - description: | - The input signal (STS signal) will be demodulated, in order to - determine the amplitude and phase at the frequency set in the - Frequency field or harmonics, such as current, bias, et.al. - lock_in_data_flip_number: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - Whether to flip the surve or not. - sample_bias: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - bias: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: Applied a voltage between tip and sample. - bias_calibration: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - bias_offset: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: '' - piezo_config: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - active_calib: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of caliberation type. (e.g. LHe). - drift_correction_status: - type: bool - m_annotations: - eln: - component: BoolEditQuantity - description: | - Use the button to turn on/off the drift compensation. (e.g. FALSE). - Environment: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - sub_sections: - Current_sensor: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - current: - type: np.float64 - unit: A - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: A - description: ' This is set-point of tip current. ' - current_calibration: - type: np.float64 - unit: A/V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: A/V - description: Value of calibration that comes as A/V. - current_offset: - type: np.float64 - unit: A - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: A - description: '' - current_gain: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - Position: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - x: - type: np.float64 - unit: m - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m - description: | - The scanning area in x position in the frame. (e.g. -890.53E-12) ' - y: - type: np.float64 - unit: m - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m - description: | - The scanning area in y position in the frame. (e.g. 29.6968E-9) ' - z: - type: np.float64 - unit: m - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m - description: | - The scanning area in x position in the frame. (e.g. 130.5E-9). - sub_sections: - z_controller: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - z: - type: np.float64 - unit: m - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m - description: | - Indicate the tip position Z between tip and sample. The tip - position can also be varied when the controller is not - running. (e.g. 130.5E-9). - Sweep_control: - section: - m_annotations: - eln: - overview: true - sub_sections: - Bias_spectroscopy: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - integration_time: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - Time during which the spectroscopy data are acquired and - averaged. (e.g. 150E-6). - number_of_sweeps: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: - Number of sweeps to measure and average. (e.g. 100). - sweep_start: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: | - The first bias values of the sweep. (e.g. -300E-3) ' - sweep_end: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: | - The last bias values of the sweep (e.g. 300E-3). - num_pixel: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - Define the sweep number of points, that is, the maximum - spectrum resolution eq. Bias window divide by Num Pixel - (e.g. 4096). - z_avg_time: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - Duration over which the Z position is recorded and averaged - before and after the sweep (the latter only if Record final Z - position is selected in the Advanced section). After the - initial Z averaging time, if Z-Controller to Hold is selected - in the Advanced section, the Z-Controller is set to hold and - the tip is placed at the previously averaged Z position (plus - Z offset). (e.g. 100E-3). - circuit: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - rt_frequency: - type: np.float64 - unit: Hz - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: Hz - description: | - The bandwitdh of the Hardware and/or Software which is - insturment specific. For example: Nanonis Generic 5 has RT - Frequency 20E-3. - signals_oversampling: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - (Signals Periods) The Signals Period is the rate at which - the signals are transferred to the host computer running the - control software. This is usually lower by a factor of 10 - than the sampling rate, because an internal oversampling of the - signal is done on the real time engine. You can reduce the - oversampling down to 1 in order to resolve higher frequencies - in the Spectrum Analyzer. (e.g. 10). - acquisition_period: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - Update rate for several processes like History Graph, - Auto-Approach, and for many Programming Interface functions. - This is usually set to 20 ms. All additional timings (7-9) - can only be integer multiples of this value. They can be set - to different values, but the actual timing value will be - coerced to a multiple of the Acquisition Period. (e.g. 20E-3). - animations_period: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - Update rate of animated graphical indicators. These are e.g. - some graphs & sliders. A reasonable value is 40 ms (25 updates - per second). Increase this period to reduce the processor load - for the graphical user interface, especially on slow computers. - This value is purely a user interface update rate and does not - affect measurements in any way. (e.g. 20E-3) ' - indicators_period: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - Update rate of digital indicators, e.g. the numbers displayed - besides each slider. Here, 3 updates per second, or 300 ms is - enough. This value is purely a user interface update rate and - does not affect measurements in any way. (e.g. 300E-3). - measurements_period: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - The Measurements period is the integration time for precise - measurements (averaging over specified period), mostly used - in sweep modules. Examples are recording of a force-distance - curve or a resonance of a cantilever. For fast measurements - with small steps, a value of 40 ms may be reasonable. For - normal use, 300-500 ms is a good value, but for recording a - resonance of a high-Q cantilever, values of several seconds - might be necessary. Usually this parameter doesn \u2019t need - to be set from this module; the sweep modules will set this - value according to the sweep timings. (e.g. 500E-3) " - Scan_control: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - sub_sections: - Roi: - section: - m_annotations: - eln: - overview: true - # TODO: Confirm it. - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - frame: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - Also clarify the frame for the ROI of the scan (should depend - on the lab frame). - Circuit: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - channels_current: - type: str - unit: A - m_annotations: - eln: - component: StringEditQuantity - defaultDisplayUnit: A - description: | - The scan channels are selected by users. (e.g. (A);Bias (V);Z - (m);LI Demod 2 X (A); LI 2 Y (A);LI Demod 1 X (A); - LI Demod 1 Y (A)). - Positioner: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - scanfield: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - Configure the scan frame like x position; y position; width; - height. (e.g. 3.11737E-9;29.1583E-9;15E-9;15E-9;0E+0) ' - pixels_line: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - Scan resolution by setting the Lines equal to Pixels. (e.g. 512) ' - lines: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - Define the image resolution. (e.g. 512). - speed_forw: - type: np.float64 - unit: m/s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m/s - description: | - Define the scan forward speed in the forward direction. (m/s) - (e.g. 11.7187E-9). - speed_backw: - type: np.float64 - unit: m/s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m/s - description: | - Define the scan backward speed in the forward direction. (m/s) - (e.g. 11.7187E-9) ' - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - stm_head_temp: - type: np.float64 - unit: K - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: K - description: | - Temperature of STM head. Note: At least one field from stm_head_temperature, - cryo_bottom_temp and cryo_sheild_temp must be provided. ' - cryo_bottom_temp: - type: np.float64 - unit: K - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: K - description: | - Temperature of LHe helium cryostat. Note: At least one field from - stm_head_temperature, cryo_bottom_temp and cryo_sheild_temp must be provided. - cryo_shield_temp: - type: np.float64 - unit: K - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: K - description: | - Temperature of LN2 nitrogen shield. Temperature 3 (K) (e.g 78.00000E+0). Note: - At least one field from stm_head_temperature, cryo_bottom_temp and - cryo_sheild_temp must be provided. - sample: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - Name of the sample. - sample_prep_descripton: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - At this moment no base class available that can track entire sample preparation. diff --git a/examples/data/stm/config_file_for_sxm.json b/examples/data/stm/config_file_for_sxm.json deleted file mode 100644 index 7a69f1fe0a12f8cf99765dd3e57094883ece9641..0000000000000000000000000000000000000000 --- a/examples/data/stm/config_file_for_sxm.json +++ /dev/null @@ -1,218 +0,0 @@ -{ - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/x": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/x/@units": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/y": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/y/@units": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z/@units": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/z": "/Z-Controller/Z", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/z/@units": "/Z-Controller/Z/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/set_point": "/Z-Controller/Setpoint", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/set_point/@unit": "/Z-Controller/Setpoint unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/controller_name": "/Z-Controller/Controller name", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/controller_status": "/Z-Controller/Controller status", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/p_gain": "/Z-Controller/P gain", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/i_gain": "/Z-Controller/I gain", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/time_const": "/Z-Controller/Time const", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/time_const/@units": "/Z-Controller/Time const/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/tip_lift": "/Z-Controller/TipLift", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/tip_lift/@units": "/Z-Controller/TipLift/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/switchoff_delay": "/Z-Controller/Switch off delay", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/switchoff_delay/@units": "/Z-Controller/Switch off delay/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/circuit/channels_current": "/Bias Spectroscopy/Channels", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/lines": "/Scan/lines", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/pixels_line": "/Scan/pixels/line", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/scanfield": "/Scan/Scanfield", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/speed_backw": "/Scan/speed backw.", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/speed_backw/@units": "/Scan/speed backw./@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/speed_forw": "/Scan/speed forw.", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/speed_forw/@units": "/Scan/speed forw./@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/roi/frame": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/integration_time": "/Bias Spectroscopy/Integration time", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/integration_time/@units": "/Bias Spectroscopy/Integration time/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/num_pixel": "/Bias Spectroscopy/Num Pixel", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/number_of_sweeps": "/Bias Spectroscopy/Number of sweeps", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/sweep_end": "/Bias Spectroscopy/Sweep End", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/sweep_end/@units": "/Bias Spectroscopy/Sweep End/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/sweep_start": "/Bias Spectroscopy/Sweep Start", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/sweep_start/@units": "/Bias Spectroscopy/Sweep Start/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/z_avg_time": "/Bias Spectroscopy/Z Avg time", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/z_avg_time/@units": "/Bias Spectroscopy/Z Avg time/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/z_control_time": "/Bias Spectroscopy/Z control time", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/z_control_time/@units": "/Bias Spectroscopy/Z control time/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/z_offset": "/Bias Spectroscopy/Z offset", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/z_offset/@units": "/Bias Spectroscopy/Z offset/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/settling_time": "/Bias Spectroscopy/Settling time", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/settling_time/@units": "/Bias Spectroscopy/Settling time/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/first_settling_time": "/Bias Spectroscopy/1st Settling time", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/first_settling_time/@units": "/Bias Spectroscopy/1st Settling time/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/end_settling_time": "/Bias Spectroscopy/End Settling time", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/end_settling_time/@units": "/Bias Spectroscopy/End Settling time/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/z_ccontroller_hold": "/Bias Spectroscopy/Z-controller hold", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/record_final_z": "/Bias Spectroscopy/Record final Z", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/max_slew_rate": "/Bias Spectroscopy/Max Slew rate", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/max_slew_rate/@units": "/Bias Spectroscopy/Max Slew rate/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/backward_sweep": "/Bias Spectroscopy/backward sweep", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/backward_sweep/@units": "/Bias Spectroscopy/backward sweep/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/acquisition_period": "/NanonisMain/Acquisition Period", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/acquisition_period/@units": "/NanonisMain/Acquisition Period/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/animations_period": "/NanonisMain/Animations Period", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/animations_period/@units": "/NanonisMain/Animations Period/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/indicators_period": "/NanonisMain/Indicators Period", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/indicators_period/@units": "/NanonisMain/Indicators Period/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/measurements_period": "/NanonisMain/Measurements Period", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/measurements_period/@units": "/NanonisMain/Measurements Period/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/rt_frequency": "/NanonisMain/RT Frequency", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/rt_frequency/@units": "/NanonisMain/RT Frequency/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/signals_oversampling": "/NanonisMain/Signals Oversampling", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/current": "/Current/Current", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/current/@units": "/Current/Current/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/current_calibration": "/Current/Calibration", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/current_calibration/@units": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/current_offset": "/Current/Offset", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/current_offset/@units": "/Current/Offset/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/current_gain": "/Current/Gain", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/value": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/value/@units": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/cryo_shield_temp": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/cryo_shield_temp/@units": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/cryo_bottom_temp": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/cryo_bottom_temp/@units": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/current_amplifier": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/hardware": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/status": "/Lock-in/Lock-in status", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/recorded_channels": "@eln", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/run": "check", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/modulation_signal": "/Lock-in/Modulated signal", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/modulation_signal/@units": "/Lock-in/Modulated signal/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/modulation_frequency": "/Lock-in/Frequency", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/modulation_frequency/@units": "/Lock-in/Frequency/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/modulation_amplitude": "/Lock-in/Amplitude", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/demodulated_signal": "/Lock-in/Demodulated signal", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/demodulated_signal/@units": "/Lock-in/Demodulated signal/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/high_pass": "@eln", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/low_pass": "@eln", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/hardware": "@eln", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/software": "@eln", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/harmonic_order_N": {"D1": {"value": "/Lock-in/Harmonic D1"}, - "D2": {"value": "/Lock-in/Harmonic D2"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/ref_phase_N": {"D1": {"value": "/Lock-in/Reference phase D1", - "unit": "/Lock-in/Reference phase D1/@unit"}, - "D2": {"value": "/Lock-in/Reference phase D1", - "unit": "/Lock-in/Reference phase D1/@unit"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/output_cabling": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/2nd_order_corr_N": {"X":{"value": "/Piezo Configuration/2nd order corr X", - "unit": "/Piezo Configuration/2nd order corr X/@unit"}, - "Y":{"value": "/Piezo Configuration/2nd order corr Y", - "unit": "/Piezo Configuration/2nd order corr Y/@unit"}, - "Z":{"value": "/Piezo Configuration/2nd order corr Z", - "unit": "/Piezo Configuration/2nd order corr Z/@unit"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/active_calib": ["/Piezo Configuration/Active Calib.", - "/Piezo Calibration/Active Calib."], - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/calib_N": {"X":{"value":"/Piezo Configuration/Calib. X", - "unit":"/Piezo Configuration/Calib. X/@unit"}, - "Y":{"value":"/Piezo Configuration/Calib. Y", - "unit":"/Piezo Configuration/Calib. Y/@unit"}, - "Z":{"value":"/Piezo Configuration/Calib. Z", - "unit":"/Piezo Configuration/Calib. Z/@unit"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/curvature_radius_N": {"X":{"value": "/Piezo Configuration/Curvature radius X"}, - "Y":{"value": "/Piezo Configuration/Curvature radius Y"}, - "Z":{"value": "/Piezo Configuration/Curvature radius Z"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/curvature_radius_N/@units": {"X":{"value": "/Piezo Configuration/Curvature radius X/@unit"}, - "Y":{"value": "/Piezo Configuration/Curvature radius Y/@unit"}, - "Z":{"value": "/Piezo Configuration/Curvature radius Z/@unit"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/drift_N": {"X":{"value": "/Piezo Configuration/Drift X", - "unit": "/Piezo Configuration/Drift X/@unit"}, - "Y":{"value": "/Piezo Configuration/Drift Y", - "unit":"/Piezo Configuration/Drift Y/@unit"}, - "Z":{"value":"/Piezo Configuration/Drift Z", - "unit":"/Piezo Configuration/Drift Z/@unit"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/drift_correction_status": ["/Piezo Configuration/Drift correction status", - "/Piezo Calibration/Drift correction status"], - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/hv_gain_N": {"X":{"value": "/Piezo Configuration/HV Gain X"}, - "Y":{"value": "/Piezo Configuration/HV Gain Y"}, - "Z":{"value": "/Piezo Configuration/HV Gain Z"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/tilt_N": {"X":{"value":"/Piezo Configuration/Tilt X"}, - "Y":{"value":"/Piezo Configuration/Tilt Y"}, - "Z":{"value":"/Piezo Configuration/Tilt Z"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/tilt_N/@units": {"X":{"value":"/Piezo Configuration/Tilt X/@unit"}, - "Y":{"value":"/Piezo Configuration/Tilt Y/@unit"}, - "Z":{"value":"/Piezo Configuration/Tilt Z/@unit"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/sample_bias/bias": "/Bias/Bias", - "/ENTRY[entry]/INSTRUMENT[instrument]/sample_bias/bias/@units": "/Bias/Bias/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/sample_bias/bias_calibration": "/Bias/Calibration", - "/ENTRY[entry]/INSTRUMENT[instrument]/sample_bias/bias_offset": "/Bias/Offset", - "/ENTRY[entry]/INSTRUMENT[instrument]/sample_bias/biasoffset/@units": "/Bias/Offset/@unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/software": "@eln", - "/ENTRY[entry]/INSTRUMENT[instrument]/stm_head_temp": "/Temperature 1/Temperature 1", - "/ENTRY[entry]/INSTRUMENT[instrument]/stm_head_temp/@units": "/Temperature 1/Temperature 1/@unit", - "/ENTRY[entry]/alternative_plot": "None", - "/ENTRY[entry]/collection_identifier": "/Scan/series name", - "/ENTRY[entry]/definition": "@eln", - "/ENTRY[entry]/entry_identifier": "None", - "/ENTRY[entry]/experiment_description": "/COMMENT", - "/ENTRY[entry]/experiment_identifier": "None", - "/ENTRY[entry]/line_scan": "None", - "/ENTRY[entry]/mesh_scan": "None", - "/ENTRY[entry]/reproducibility_indicators/1st_settling_time": "None", - "/ENTRY[entry]/reproducibility_indicators/backward_sweep": "None", - "/ENTRY[entry]/reproducibility_indicators/bias": "None", - "/ENTRY[entry]/reproducibility_indicators/bias_calibration": "None", - "/ENTRY[entry]/reproducibility_indicators/bias_offset": "None", - "/ENTRY[entry]/reproducibility_indicators/current": "None", - "/ENTRY[entry]/reproducibility_indicators/current_calibration": "None", - "/ENTRY[entry]/reproducibility_indicators/current_gain": "None", - "/ENTRY[entry]/reproducibility_indicators/current_offset": "None", - "/ENTRY[entry]/reproducibility_indicators/end_settling_time": "None", - "/ENTRY[entry]/reproducibility_indicators/final_z": "None", - "/ENTRY[entry]/reproducibility_indicators/integration_time": "None", - "/ENTRY[entry]/reproducibility_indicators/max_slew_rate": "None", - "/ENTRY[entry]/reproducibility_indicators/program": "None", - "/ENTRY[entry]/reproducibility_indicators/settling_time": "None", - "/ENTRY[entry]/reproducibility_indicators/start_time": "None", - "/ENTRY[entry]/reproducibility_indicators/z_contro_time": "None", - "/ENTRY[entry]/reproducibility_indicators/z_control_hold": "None", - "/ENTRY[entry]/reproducibility_indicators/z_control_i_gain": "None", - "/ENTRY[entry]/reproducibility_indicators/z_control_name": "None", - "/ENTRY[entry]/reproducibility_indicators/z_control_p_gain": "None", - "/ENTRY[entry]/reproducibility_indicators/z_control_status": "None", - "/ENTRY[entry]/reproducibility_indicators/z_control_switchoff_delay": "None", - "/ENTRY[entry]/reproducibility_indicators/z_control_time_const": "None", - "/ENTRY[entry]/reproducibility_indicators/z_control_tip_lift": "None", - "/ENTRY[entry]/reproducibility_indicators/z_offset": "None", - "/ENTRY[entry]/reproducibility_indicators/z_sontrol_setpoint": "None", - "/ENTRY[entry]/resolution_indicators/acquisition_period": "None", - "/ENTRY[entry]/resolution_indicators/animation_period": "None", - "/ENTRY[entry]/resolution_indicators/indicators_period": "None", - "/ENTRY[entry]/resolution_indicators/integration_time": "None", - "/ENTRY[entry]/resolution_indicators/measurement_period": "None", - "/ENTRY[entry]/resolution_indicators/modulated_signal_bias": "None", - "/ENTRY[entry]/resolution_indicators/number_of_pixels": "None", - "/ENTRY[entry]/resolution_indicators/number_of_sweps": "None", - "/ENTRY[entry]/resolution_indicators/oversampling": "None", - "/ENTRY[entry]/resolution_indicators/program": "None", - "/ENTRY[entry]/resolution_indicators/rt_freq": "None", - "/ENTRY[entry]/resolution_indicators/sweep_end": "None", - "/ENTRY[entry]/resolution_indicators/sweep_start": "None", - "/ENTRY[entry]/resolution_indicators/temp_cryo_bottom": "None", - "/ENTRY[entry]/resolution_indicators/temp_cryo_shield": "None", - "/ENTRY[entry]/resolution_indicators/temp_stm_head": "None", - "/ENTRY[entry]/resolution_indicators/z_avg_time": "None", - "/ENTRY[entry]/single_point": "None", - "/ENTRY[entry]/type": "@eln", - "/ENTRY[entry]/DATA[data]": {"0": ["/Z/forward", - "/Z/backward"], - "1": ["/Bias/forward", - "/Bias/backward"], - "2": ["/Current/forward", - "/Current/backward"], - "3": ["/LI_Demod_2_X/forward", - "/LI_Demod_2_X/backward"], - "4": ["/LI_Demod_2_Y/forward", - "/LI_Demod_2_Y/backward"], - "5": ["/LI_Demod_1_X/forward", - "/LI_Demod_1_X/backward"], - "6": ["/LI_Demod_1_Y/forward", - "/LI_Demod_1_Y/backward"]}, - "unit_of_x_y_coordinate": "/Z-Controller/Z/@unit" -} diff --git a/examples/data/stm/eln_data.yaml b/examples/data/stm/eln_data.yaml deleted file mode 100644 index 4755c13f7127e8e73f4dffd53e5843b284dde679..0000000000000000000000000000000000000000 --- a/examples/data/stm/eln_data.yaml +++ /dev/null @@ -1,56 +0,0 @@ -Instrument: - Environment: - Current_sensor: {} - Position: - z_controller: {} - Scan_control: - Circuit: {} - Positioner: {} - Roi: {} - Sweep_control: {} - current_amplifier: {} - hardware: - model: Generic 5e - model/@version: 5e - name: Nanonis - lock_in: - lock_in_data_flip_number: -1.0 - modulation_amplitude: - unit: V - value: 0.005 - modulation_frequency: - unit: Hz - value: 973.0 - status: 'OFF' - piezo_config: - active_calib: LHe - sample_bias: - bias: - unit: V - value: 0.005 - bias_calibration: 1.0 - bias_offset: - unit: V - value: 0.0 - software: - model: Generic - model/@version: Generic 5e - rt_release: '10771' - ui_release: '10771' - vendor: nanonis - stm_head_temp: - unit: K - value: 5.04866 -collection_identifier: TiSe2_2303a_annealing_300C_5min_evaporate_Pyrene_1_ -default: backward -definition: NXsts -entry_identifier: TiSe2_2303a_annealing_300C_5min_evaporate_Pyrene_1_0070 -experiment_description: A new TiSe2, annealed at 300 C for 5 min, then cool down to RT, - evaporate the Pyrene on RT, 2.2 E -7, totally 10 s. -experiment_identifier: 'C:\Users\SPM-PEEM\Desktop\DATA_Nanonis\20220711_CreaTec_Service_Benchmarks_LHe\Nanonis-Session-PMD100-HVHU_CreaTec_Service_PalmaLabBerlin220711 - experiment_type: stm' -experiment_type: stm -sample: - name: Test sample - sample_prep_descripton: This is a test sample to run a test experiment. -type: background diff --git a/examples/data/stm/stm_eln_example.archive.json b/examples/data/stm/stm_eln_example.archive.json deleted file mode 100644 index 5adb0987c3f2e71dd051132fa9d2628035e39851..0000000000000000000000000000000000000000 --- a/examples/data/stm/stm_eln_example.archive.json +++ /dev/null @@ -1 +0,0 @@ -{"data":{"m_def":"../upload/raw/STS.scheme.archive.yaml#/definitions/section_definitions/0","nxdl":"NXsts","input_files":["STM_nanonis_generic_5e.sxm","config_file_for_sxm.json","eln_data.yaml"],"default":"backward","definition":"NXsts","experiment_type":"stm","type":"background","entry_identifier":"TiSe2_2303a_annealing_300C_5min_evaporate_Pyrene_1_0070","collection_identifier":"TiSe2_2303a_annealing_300C_5min_evaporate_Pyrene_1_","experiment_identifier":"C:\\Users\\SPM-PEEM\\Desktop\\DATA_Nanonis\\20220711_CreaTec_Service_Benchmarks_LHe\\Nanonis-Session-PMD100-HVHU_CreaTec_Service_PalmaLabBerlin220711 experiment_type: stm","experiment_description":"A new TiSe2, annealed at 300 C for 5 min, then cool down to RT, evaporate the Pyrene on RT, 2.2 E -7, totally 10 s.","Instrument":{"stm_head_temp":5.04866,"hardware":{"name":"Nanonis","model":"Generic 5e","model/@version":"5e"},"software":{"model":"Generic","model/@version":"Generic 5e","vendor":"nanonis","rt_release":"10771","ui_release":"10771"},"current_amplifier":{},"lock_in":{"status":"OFF","modulation_frequency":973,"modulation_amplitude":0.005,"lock_in_data_flip_number":-1},"sample_bias":{"bias":0.005,"bias_calibration":1,"bias_offset":0},"piezo_config":{"active_calib":"LHe"},"Environment":{"Current_sensor":{},"Position":{"z_controller":{}},"Sweep_control":{},"Scan_control":{"Roi":{},"Circuit":{},"Positioner":{}}}},"sample":{"name":"Test sample","sample_prep_descripton":"This is a test sample to run a test experiment."},"reader":"sts"}} \ No newline at end of file diff --git a/examples/data/sts/README.md b/examples/data/sts/README.md deleted file mode 100644 index c8bf4453449ce8cfd7a54b501279e9baa5959253..0000000000000000000000000000000000000000 --- a/examples/data/sts/README.md +++ /dev/null @@ -1,10 +0,0 @@ -# STS Reader -This is an example of STS in NOMAD. The example can be utilised to upload the experimental data from STS experiment, still needs to modify the the config file according to the data structure in experiments (but you still need to modify the config file according to the data structure in experimental file). In order to understand the reader functionality and config file structure, please visit the [reader documentation](https://fairmat-nfdi.github.io/pynxtools-stm/). - -The prime purpose of the reader is to transform data from measurement files into community-defined concepts constructed by the SPM community which allows experimentalists to store, organize, search, analyze, and share experimental data among the scientific communities. The reader builds on the [NXsts](https://github.com/FAIRmat-NFDI/nexus_definitions/blob/fairmat/contributed_definitions/NXsts.nxdl.xml) application definition and needs an experimental file, a config file and a eln file to transform the experimental data into the [NXsts](https://github.com/FAIRmat-NFDI/nexus_definitions/blob/fairmat/contributed_definitions/NXsts.nxdl.xml) application concepts. - -## Supported File Formats and File Versions - -- Can parse Scanning Tunneling Spectroscopy (STS) from - - `.dat` file format from Nanonis: - - Versions: Generic 5e, Generic 4.5 \ No newline at end of file diff --git a/examples/data/sts/STS.scheme.archive.yaml b/examples/data/sts/STS.scheme.archive.yaml deleted file mode 100644 index 86ecb5f428647776eec8bb001fe449ae64a6021c..0000000000000000000000000000000000000000 --- a/examples/data/sts/STS.scheme.archive.yaml +++ /dev/null @@ -1,820 +0,0 @@ -definitions: - name: Eln example for STM/STS (Scanning Tunneling Microscopy / Scanning Tunneling Spectroscopy) - sections: - stm: - base_sections: - - pynxtools.nomad.dataconverter.NexusDataConverter - - nomad.datamodel.data.EntryData - m_annotations: - template: - reader: stm - nxdl: NXsts - eln: - hide: [] - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot (e.g. backward, forward) to be displayed on the entry of NeXus file - definition: - type: - type_kind: Enum - type_data: - - NXsts - m_annotations: - eln: - component: EnumEditQuantity - description: '' - experiment_type: - type: - type_kind: Enum - type_data: - - sts - - stm - m_annotations: - eln: - component: EnumEditQuantity - description: 'Only two type of experiments are allowed: sts and stm.' - type: - type: - type_kind: Enum - type_data: - - background - - reference - - sample - # TODO: Are there other types e.g. foreground - m_annotations: - eln: - component: EnumEditQuantity - description: | - The equipments and techniques as well as the parameter settings - and reference signals are used during the experiments used in the scanning - tunneling microscopy(STM). - entry_identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the output file, with the number of scans at the end.e.g. - (e.g. 221122_Au_5K00014) ' - # TODO: Confirm it. - collection_identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the series output file, which represents only - the public part of the output file. (e.g. 221122_Au_5K). - experiment_identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - Path to storage of output files. (e.g. Path C:\Users\SPM-PEEM\Desktop\DATA_Nanonis\20220711_CreaTec_Service_Benchmarks_LHe\Nanonis-Session-PMD100-HVHU_CreaTec_Service_PalmaLabBerlin220711) - experiment_description: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - Descriptive comments for this experiment, added by the experimenter, - coming from the output file. (e.g. Comment01 SYNC & Filter LP 8order WITHDRAW - 600 steps, locked Au(111), 50pA, 100 mV set point, 1mV DCA, 973Hz,138 - 1st H, -84 2nd H). - sub_sections: - Instrument: - section: - m_annotations: - eln: - overview: true - sub_sections: - hardware: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - Name of the hardware. (e.g. Nanonis). - model: - type: - type_kind: Enum - type_data: - - Generic 5e - m_annotations: - eln: - component: EnumEditQuantity - description: | - Version or model of the component named by the manufacturer (e.g. Nanonis). - # TODO add option for model - model/@version: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - If model has a distinquishable version (e.g. BP5e). - # TODO add option for model/@version - software: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - model: - type: - type_kind: Enum - type_data: - - Generic - m_annotations: - eln: - component: EnumEditQuantity - description: | - Version or model of the component named by the manufacturer. - model/@version: - type: - type_kind: Enum - type_data: - - Generic 5e - - Generic 4.5 - m_annotations: - eln: - component: EnumEditQuantity - description: | - If model has a distinquishable version. - vendor: - type: - type_kind: Enum - type_data: - - nanonis - m_annotations: - eln: - component: EnumEditQuantity - description: Vendor of the software. - rt_release: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: RT release. - ui_release: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: UI release. - current_amplifier: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - amplification_factor: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - The amplification factor of the current amplifier. (e.g. 1E+3). - lock_in: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - status: - type: - type_kind: Enum - type_data: - - "ON" - - "OFF" - m_annotations: - eln: - component: EnumEditQuantity - description: | - Status of Lock-in device whether while ferfoming the experiment. - modulation_signal: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: | - This is the signal on which the modulation (sine) will be added. - modulation_frequency: - type: np.float64 - unit: Hz - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: Hz - description: | - The signal is modulated by adding the frequency of the sine modulation. The - modulation frequency spans can be from 10 mHz to 40 kHz, corresponding to the output filter - cut-off range. When dealing with harmonics, it's essential to ensure that the - harmonic frequencies remain below ~100 kHz, which aligns with the input filter cut-off. - Be mindful that hardware filters might impact the amplitude as the signal approaches - their cut-off frequencies (e.g. 973E+0). - modulation_amplitude: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: | - The amplitude (in physical units of modulated signal) of the sine modulation. - demodulated_signal: - type: np.float64 - unit: A - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: A - description: | - The input signal (STS signal) will be demodulated, in order to - determine the amplitude and phase at the frequency set in the - Frequency field or harmonics, such as current, bias, et.al. - lock_in_data_flip_number: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - Whether to flip the surve or not. - sample_bias: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - bias: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: Applied a voltage between tip and sample. - bias_calibration: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - bias_offset: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: '' - piezo_config: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - active_calib: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of caliberation type. (e.g. LHe). - drift_correction_status: - type: bool - m_annotations: - eln: - component: BoolEditQuantity - description: | - Use the button to turn on/off the drift compensation. (e.g. FALSE). - Environment: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - sub_sections: - Current_sensor: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - current: - type: np.float64 - unit: A - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: A - description: ' This is set-point of tip current. ' - current_calibration: - type: np.float64 - unit: A/V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: A/V - description: Value of calibration that comes as A/V. - current_offset: - type: np.float64 - unit: A - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: A - description: '' - current_gain: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - Position: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - x: - type: np.float64 - unit: m - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m - description: | - The scanning area in x position in the frame. (e.g. -890.53E-12) ' - y: - type: np.float64 - unit: m - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m - description: | - The scanning area in y position in the frame. (e.g. 29.6968E-9) ' - z: - type: np.float64 - unit: m - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m - description: | - The scanning area in x position in the frame. (e.g. 130.5E-9). - sub_sections: - z_controller: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - z: - type: np.float64 - unit: m - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m - description: | - Indicate the tip position Z between tip and sample. The tip - position can also be varied when the controller is not - running. (e.g. 130.5E-9). - Sweep_control: - section: - m_annotations: - eln: - overview: true - sub_sections: - Bias_spectroscopy: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - integration_time: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - Time during which the spectroscopy data are acquired and - averaged. (e.g. 150E-6). - number_of_sweeps: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: - Number of sweeps to measure and average. (e.g. 100). - sweep_start: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: | - The first bias values of the sweep. (e.g. -300E-3) ' - sweep_end: - type: np.float64 - unit: V - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: V - description: | - The last bias values of the sweep (e.g. 300E-3). - num_pixel: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - Define the sweep number of points, that is, the maximum - spectrum resolution eq. Bias window divide by Num Pixel - (e.g. 4096). - z_avg_time: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - Duration over which the Z position is recorded and averaged - before and after the sweep (the latter only if Record final Z - position is selected in the Advanced section). After the - initial Z averaging time, if Z-Controller to Hold is selected - in the Advanced section, the Z-Controller is set to hold and - the tip is placed at the previously averaged Z position (plus - Z offset). (e.g. 100E-3). - circuit: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - rt_frequency: - type: np.float64 - unit: Hz - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: Hz - description: | - The bandwitdh of the Hardware and/or Software which is - insturment specific. For example: Nanonis Generic 5 has RT - Frequency 20E-3. - signals_oversampling: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - (Signals Periods) The Signals Period is the rate at which - the signals are transferred to the host computer running the - control software. This is usually lower by a factor of 10 - than the sampling rate, because an internal oversampling of the - signal is done on the real time engine. You can reduce the - oversampling down to 1 in order to resolve higher frequencies - in the Spectrum Analyzer. (e.g. 10). - acquisition_period: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - Update rate for several processes like History Graph, - Auto-Approach, and for many Programming Interface functions. - This is usually set to 20 ms. All additional timings (7-9) - can only be integer multiples of this value. They can be set - to different values, but the actual timing value will be - coerced to a multiple of the Acquisition Period. (e.g. 20E-3). - animations_period: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - Update rate of animated graphical indicators. These are e.g. - some graphs & sliders. A reasonable value is 40 ms (25 updates - per second). Increase this period to reduce the processor load - for the graphical user interface, especially on slow computers. - This value is purely a user interface update rate and does not - affect measurements in any way. (e.g. 20E-3) ' - indicators_period: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - Update rate of digital indicators, e.g. the numbers displayed - besides each slider. Here, 3 updates per second, or 300 ms is - enough. This value is purely a user interface update rate and - does not affect measurements in any way. (e.g. 300E-3). - measurements_period: - type: np.float64 - unit: s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: s - description: | - The Measurements period is the integration time for precise - measurements (averaging over specified period), mostly used - in sweep modules. Examples are recording of a force-distance - curve or a resonance of a cantilever. For fast measurements - with small steps, a value of 40 ms may be reasonable. For - normal use, 300-500 ms is a good value, but for recording a - resonance of a high-Q cantilever, values of several seconds - might be necessary. Usually this parameter doesn \u2019t need - to be set from this module; the sweep modules will set this - value according to the sweep timings. (e.g. 500E-3) " - Scan_control: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - sub_sections: - Roi: - section: - m_annotations: - eln: - overview: true - # TODO: Confirm it. - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - frame: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - Also clarify the frame for the ROI of the scan (should depend - on the lab frame). - Circuit: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - channels_current: - type: str - unit: A - m_annotations: - eln: - component: StringEditQuantity - defaultDisplayUnit: A - description: | - The scan channels are selected by users. (e.g. (A);Bias (V);Z - (m);LI Demod 2 X (A); LI 2 Y (A);LI Demod 1 X (A); - LI Demod 1 Y (A)). - Positioner: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - scanfield: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - Configure the scan frame like x position; y position; width; - height. (e.g. 3.11737E-9;29.1583E-9;15E-9;15E-9;0E+0) ' - pixels_line: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - Scan resolution by setting the Lines equal to Pixels. (e.g. 512) ' - lines: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - description: | - Define the image resolution. (e.g. 512). - speed_forw: - type: np.float64 - unit: m/s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m/s - description: | - Define the scan forward speed in the forward direction. (m/s) - (e.g. 11.7187E-9). - speed_backw: - type: np.float64 - unit: m/s - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: m/s - description: | - Define the scan backward speed in the forward direction. (m/s) - (e.g. 11.7187E-9) ' - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - stm_head_temp: - type: np.float64 - unit: K - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: K - description: | - Temperature of STM head. Note: At least one field from stm_head_temperature, - cryo_bottom_temp and cryo_sheild_temp must be provided. ' - cryo_bottom_temp: - type: np.float64 - unit: K - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: K - description: | - Temperature of LHe helium cryostat. Note: At least one field from - stm_head_temperature, cryo_bottom_temp and cryo_sheild_temp must be provided. - cryo_shield_temp: - type: np.float64 - unit: K - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: K - description: | - Temperature of LN2 nitrogen shield. Temperature 3 (K) (e.g 78.00000E+0). Note: - At least one field from stm_head_temperature, cryo_bottom_temp and - cryo_sheild_temp must be provided. - sample: - section: - m_annotations: - eln: - overview: true - quantities: - default: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - The name of the default plot or group. - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - Name of the sample. - sample_prep_descripton: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: | - At this moment no base class available that can track entire sample preparation. diff --git a/examples/data/sts/STS_nanonis_generic_5e_1.dat b/examples/data/sts/STS_nanonis_generic_5e_1.dat deleted file mode 100644 index bd30c25e3b329eaef72d203074865f4aeaa362ae..0000000000000000000000000000000000000000 --- a/examples/data/sts/STS_nanonis_generic_5e_1.dat +++ /dev/null @@ -1,4237 +0,0 @@ -Experiment bias spectroscopy -Saved Date 23.11.2022 19:29:49 -User -Date -X (m) -890.53E-12 -Y (m) 29.6968E-9 -Z (m) 130.5E-9 -Z offset (m) 0E+0 -Settling time (s) 2.1E-3 -Integration time (s) 150E-6 -Z-Ctrl hold TRUE -Final Z (m) N/A -Start time 23.11.2022 18:55:16 -Filter type Butterworth -Order 1 -Cutoff frq 0,01 -Comment01 SYNC & Filter LP 8order WITHDRAW 600 steps, locked Au(111), 50pA, 100 mV set point, 1mV DCA, 973Hz,138 1st H, -84 2nd H -Bias>Bias (V) 100E-3 -Bias>Calibration (V/V) 1E+0 -Bias>Offset (V) 0E+0 -Bias Spectroscopy>Sweep Start (V) -300E-3 -Bias Spectroscopy>Sweep End (V) 300E-3 -Bias Spectroscopy>Num Pixel 4096 -Bias Spectroscopy>Z Avg time (s) 100E-3 -Bias Spectroscopy>Z offset (m) 0E+0 -Bias Spectroscopy>1st Settling time (s) 2.1E-3 -Bias Spectroscopy>Settling time (s) 2.1E-3 -Bias Spectroscopy>Integration time (s) 150E-6 -Bias Spectroscopy>End Settling time (s) 4E-3 -Bias Spectroscopy>Z control time (s) 200E-3 -Bias Spectroscopy>Max Slew rate (V/s) 1E+0 -Bias Spectroscopy>backward sweep TRUE -Bias Spectroscopy>Z-controller hold TRUE -Bias Spectroscopy>Number of sweeps 100 -Bias Spectroscopy>Channels Current (A);LI Demod 2 X (A);LI Demod 2 Y (A);LI Demod 1 X (A);LI Demod 1 Y (A) -Bias Spectroscopy>Reset Bias TRUE -Bias Spectroscopy>Record final Z FALSE -Bias Spectroscopy>Lock-In run FALSE -Current>Current (A) -5.3429E-15 -Current>Calibration (A/V) 100E-12 -Current>Offset (A) 16.2897E-15 -Current>Gain Not switchable -Lock-in>Lock-in status ON -Lock-in>Modulated signal Bias (V) -Lock-in>Frequency (Hz) 973E+0 -Lock-in>Amplitude 2E-3 -Lock-in>Demodulated signal Current (A) -Lock-in>HP Filter Cutoff D1 (Hz) 621.699E+0 -Lock-in>HP Filter Cutoff D2 (Hz) 621.699E+0 -Lock-in>HP Filter Order D1 1 -Lock-in>HP Filter Order D2 1 -Lock-in>Harmonic D1 1 -Lock-in>Harmonic D2 2 -Lock-in>Reference phase D1 (deg) 137.597E+0 -Lock-in>Reference phase D2 (deg) -83.6562E+0 -Lock-in>LP Filter Cutoff D1 (Hz) 621.699E+0 -Lock-in>LP Filter Cutoff D2 (Hz) 621.699E+0 -Lock-in>LP Filter Order D1 8 -Lock-in>LP Filter Order D2 8 -Lock-in>Sync Filter D1 ON -Lock-in>Sync Filter D2 ON -NanonisMain>Session Path C:\Users\SPM-PEEM\Desktop\DATA_Nanonis\20220711_CreaTec_Service_Benchmarks_LHe\Nanonis-Session-PMD100-HVHU_CreaTec_Service_PalmaLabBerlin220711 -NanonisMain>SW Version Generic 5e -NanonisMain>UI Release 10771 -NanonisMain>RT Release 10771 -NanonisMain>RT Frequency (Hz) 20E+3 -NanonisMain>Signals Oversampling 10 -NanonisMain>Acquisition Period (s) 20E-3 -NanonisMain>Animations Period (s) 20E-3 -NanonisMain>Indicators Period (s) 300E-3 -NanonisMain>Measurements Period (s) 500E-3 -Outputs>Output 0 Mode User Output -Outputs>Output 1 Mode User Output -Outputs>Output 2 Mode User Output -Outputs>Output 3 Mode User Output -Outputs>Output 4 Mode User Output -Outputs>Output 5 Mode User Output -Outputs>Output 6 Mode User Output -Outputs>Output 7 Mode User Output -Outputs>Output 0 Value 0E+0 -Outputs>Output 1 Value 0E+0 -Outputs>Output 2 Value 0E+0 -Outputs>Output 3 Value 2.5539E+0 -Outputs>Output 4 Value 0E+0 -Outputs>Output 5 Value 0E+0 -Outputs>Output 6 Value 0E+0 -Outputs>Output 7 Value 0E+0 -Outputs>Output 0 Name Input 24 (V) -Outputs>Output 1 Name Bias (V) -Outputs>Output 2 Name Output 2 (V) -Outputs>Output 3 Name T1 Supply voltage (V) -Outputs>Output 4 Name Output 4 (V) -Outputs>Output 5 Name X (m) -Outputs>Output 6 Name Y (m) -Outputs>Output 7 Name Z (m) -Outputs>Output 0 Slew Rate Inf -Outputs>Output 1 Slew Rate Inf -Outputs>Output 2 Slew Rate Inf -Outputs>Output 3 Slew Rate Inf -Outputs>Output 4 Slew Rate Inf -Outputs>Output 5 Slew Rate Inf -Outputs>Output 6 Slew Rate Inf -Outputs>Output 7 Slew Rate Inf -Piezo Configuration>Active Calib. LHe -Piezo Configuration>Calib. X (m/V) 3.8E-9 -Piezo Configuration>Calib. Y (m/V) 3.8E-9 -Piezo Configuration>Calib. Z (m/V) 900E-12 -Piezo Configuration>HV Gain X 14.5 -Piezo Configuration>HV Gain Y 14.5 -Piezo Configuration>HV Gain Z 14.5 -Piezo Configuration>Tilt X (deg) 0.318343 -Piezo Configuration>Tilt Y (deg) 1.584 -Piezo Configuration>Curvature radius X (m) Inf -Piezo Configuration>Curvature radius Y (m) Inf -Piezo Configuration>2nd order corr X (V/m^2) 0E+0 -Piezo Configuration>2nd order corr Y (V/m^2) 0E+0 -Piezo Configuration>Drift X (m/s) 0E+0 -Piezo Configuration>Drift Y (m/s) 0E+0 -Piezo Configuration>Drift Z (m/s) 0E+0 -Piezo Configuration>Drift correction status (on/off) FALSE -Scan>Scanfield 3.11737E-9;29.1583E-9;15E-9;15E-9;0E+0 -Scan>series name 221122_Au_5K -Scan>channels Current (A);Bias (V);Z (m);LI Demod 2 X (A);LI Demod 2 Y (A);LI Demod 1 X (A);LI Demod 1 Y (A) -Scan>pixels/line 512 -Scan>lines 512 -Scan>speed forw. (m/s) 11.7187E-9 -Scan>speed backw. (m/s) 11.7187E-9 -Temperature 1>Temperature 1 (K) 4.92997E+0 -Z-Controller>Z (m) 130.5E-9 -Z-Controller>Controller name log Current -Z-Controller>Controller status OFF -Z-Controller>Setpoint 50E-12 -Z-Controller>Setpoint unit A -Z-Controller>P gain 6E-12 -Z-Controller>I gain 39.8241E-9 -Z-Controller>Time const (s) 150.662E-6 -Z-Controller>TipLift (m) 0E+0 -Z-Controller>Switch off delay (s) 0E+0 - -[DATA] -Bias calc (V) Current (A) LI Demod 2 X (A) LI Demod 2 Y (A) LI Demod 1 X (A) LI Demod 1 Y (A) Current [bwd] (A) LI Demod 2 X [bwd] (A) LI Demod 2 Y [bwd] (A) LI Demod 1 X [bwd] (A) LI Demod 1 Y [bwd] (A) Current (A) [filt] LI Demod 2 X (A) [filt] LI Demod 2 Y (A) [filt] LI Demod 1 X (A) [filt] LI Demod 1 Y (A) [filt] Current (A) [bwd] [filt] LI Demod 2 X (A) [bwd] [filt] LI Demod 2 Y (A) [bwd] [filt] LI Demod 1 X (A) [bwd] [filt] LI Demod 1 Y (A) [bwd] [filt] --3.0000001E-1 4.8234696E-13 3.7699938E-16 -6.1731549E-17 3.6335064E-14 1.0274382E-13 3.5035675E-14 -9.0265961E-16 -2.1158097E-16 3.5960265E-14 1.0373478E-13 4.8143748E-13 3.7665213E-16 -6.1703776E-17 3.6302558E-14 1.0265209E-13 3.5005449E-14 -9.0181216E-16 -2.1131302E-16 3.5928241E-14 1.0364147E-13 --2.9985350E-1 3.8651374E-13 -1.8359939E-16 -1.2976428E-16 3.6163469E-14 1.0202310E-13 3.3726978E-14 -8.8407502E-16 -1.6854922E-16 3.6104441E-14 1.0422686E-13 4.5645437E-13 3.4926858E-16 -6.5276098E-17 3.6321559E-14 1.0270807E-13 3.5090657E-14 -8.9810183E-16 -2.0421626E-16 3.5952639E-14 1.0365903E-13 --2.9970697E-1 3.1252082E-13 -1.0019464E-15 -2.9639186E-16 3.6273051E-14 1.0275128E-13 3.9871694E-14 -8.6038685E-16 -3.2382083E-17 3.6261447E-14 1.0431501E-13 4.3172622E-13 3.2424699E-16 -6.8495935E-17 3.6340908E-14 1.0276532E-13 3.5173890E-14 -8.9445197E-16 -1.9735262E-16 3.5976420E-14 1.0367475E-13 --2.9956046E-1 2.3884375E-13 -3.0694375E-16 6.7486735E-17 3.7232065E-14 1.0436787E-13 3.6016813E-14 -7.8393148E-16 1.6340060E-17 3.6352919E-14 1.0413521E-13 4.0746914E-13 3.0297355E-16 -7.1339047E-17 3.6359685E-14 1.0282175E-13 3.5248432E-14 -8.9098898E-16 -1.9105487E-16 3.5999141E-14 1.0368819E-13 --2.9941392E-1 1.9551744E-13 -3.6288996E-17 -5.7819607E-17 3.7001642E-14 1.0485546E-13 3.6188731E-14 -6.2014908E-16 -5.6515788E-18 3.6449295E-14 1.0344889E-13 3.8384888E-13 2.8453142E-16 -7.4247527E-17 3.6376189E-14 1.0287318E-13 3.5315955E-14 -8.8803575E-16 -1.8550734E-16 3.6020459E-14 1.0370037E-13 --2.9926741E-1 1.4948321E-13 1.0660337E-15 -2.9224437E-16 3.6428905E-14 1.0386998E-13 3.6717194E-14 -5.8310420E-16 7.7472069E-17 3.6689124E-14 1.0371856E-13 3.6097601E-13 2.6653575E-16 -7.7113092E-17 3.6390558E-14 1.0291823E-13 3.5379675E-14 -8.8601647E-16 -1.8077494E-16 3.6039941E-14 1.0371259E-13 --2.9912090E-1 1.1624855E-13 5.3043167E-16 -8.3553606E-17 3.6633999E-14 1.0323314E-13 3.6340810E-14 -9.2877851E-16 -8.0734800E-17 3.6385107E-14 1.0387047E-13 3.3892680E-13 2.4699785E-16 -7.9566013E-17 3.6404009E-14 1.0295917E-13 3.5438998E-14 -8.8481665E-16 -1.7682514E-16 3.6057390E-14 1.0372491E-13 --2.9897436E-1 8.4930388E-14 1.0361119E-16 -2.9215125E-16 3.6796168E-14 1.0286141E-13 3.5005666E-14 -7.6260420E-16 -1.6742232E-16 3.6271340E-14 1.0393594E-13 3.1775624E-13 2.2623159E-16 -8.1590634E-17 3.6416589E-14 1.0299877E-13 3.5495705E-14 -8.8394903E-16 -1.7332604E-16 3.6073358E-14 1.0373673E-13 --2.9882786E-1 5.8972135E-14 -4.2980847E-16 -5.0495689E-16 3.6473913E-14 1.0360323E-13 3.1822682E-14 -1.1074853E-15 -1.5355963E-17 3.6436891E-14 1.0374561E-13 2.9750106E-13 2.0605560E-16 -8.2778472E-17 3.6428149E-14 1.0303780E-13 3.5556176E-14 -8.8305604E-16 -1.7008629E-16 3.6088266E-14 1.0374803E-13 --2.9868132E-1 4.5064768E-14 -1.0084966E-15 -3.1907112E-16 3.6490745E-14 1.0339197E-13 4.3897981E-14 -9.4800107E-16 -1.1985966E-16 3.6500208E-14 1.0438390E-13 2.7817719E-13 1.8843880E-16 -8.2691009E-17 3.6439191E-14 1.0307555E-13 3.5616326E-14 -8.8177416E-16 -1.6720478E-16 3.6101896E-14 1.0375851E-13 --2.9853481E-1 2.8311126E-14 -9.3500441E-16 2.8777868E-17 3.6582435E-14 1.0340996E-13 3.5645518E-14 -9.4778995E-16 2.2257678E-16 3.6336880E-14 1.0357463E-13 2.5977796E-13 1.7491034E-16 -8.1828935E-17 3.6449955E-14 1.0311181E-13 3.5663824E-14 -8.8007295E-16 -1.6495232E-16 3.6114175E-14 1.0376795E-13 --2.9838830E-1 1.1115997E-14 -8.4162379E-16 -9.4130328E-17 3.6248941E-14 1.0343236E-13 3.7675954E-14 -1.1022001E-15 -1.0473809E-16 3.6634182E-14 1.0345373E-13 2.4229444E-13 1.6575122E-16 -8.0938849E-17 3.6460618E-14 1.0314690E-13 3.5701226E-14 -8.7795108E-16 -1.6357018E-16 3.6125118E-14 1.0377748E-13 --2.9824176E-1 1.1724823E-14 -2.3866228E-16 -2.3422759E-17 3.6576001E-14 1.0355657E-13 4.0883861E-14 -6.9002623E-16 -2.4355482E-16 3.5969793E-14 1.0418021E-13 2.2570749E-13 1.6007184E-16 -8.0188007E-17 3.6471463E-14 1.0318076E-13 3.5729659E-14 -8.7550257E-16 -1.6260702E-16 3.6134998E-14 1.0378745E-13 --2.9809526E-1 -8.2214661E-15 -6.8020076E-16 -1.1882124E-17 3.6877426E-14 1.0360050E-13 3.4293081E-14 -7.7471137E-16 -3.8085971E-16 3.6057376E-14 1.0442158E-13 2.0998702E-13 1.5700178E-16 -7.9603144E-17 3.6481922E-14 1.0321320E-13 3.5747396E-14 -8.7329637E-16 -1.6132526E-16 3.6144790E-14 1.0379635E-13 --2.9794872E-1 -1.2505118E-14 -4.3548489E-16 -3.5753938E-16 3.6435624E-14 1.0411741E-13 3.6053944E-14 -7.5316523E-16 3.9694528E-17 3.6563763E-14 1.0425344E-13 1.9511394E-13 1.5656388E-16 -7.8932956E-17 3.6491552E-14 1.0324365E-13 3.5762625E-14 -8.7158499E-16 -1.5972688E-16 3.6154510E-14 1.0380317E-13 --2.9780221E-1 -1.5244071E-14 -4.8835764E-16 8.6864460E-17 3.6528221E-14 1.0372931E-13 3.4321565E-14 -7.8413789E-16 -2.9792235E-16 3.6716513E-14 1.0381761E-13 1.8106033E-13 1.5876133E-16 -7.7942099E-17 3.6500872E-14 1.0327154E-13 3.5780159E-14 -8.7028993E-16 -1.5816757E-16 3.6162964E-14 1.0380848E-13 --2.9765570E-1 -2.0659923E-14 5.0966637E-17 -5.7028044E-18 3.6815884E-14 1.0342229E-13 3.6363697E-14 -8.5338172E-16 -1.4398713E-16 3.5886380E-14 1.0383899E-13 1.6778563E-13 1.6293228E-16 -7.7072104E-17 3.6509892E-14 1.0329753E-13 3.5799729E-14 -8.6929774E-16 -1.5654155E-16 3.6170201E-14 1.0381331E-13 --2.9750916E-1 -2.3494497E-14 3.2613369E-17 -2.8054075E-16 3.6469854E-14 1.0364351E-13 4.0231802E-14 -1.0630085E-15 -3.0798838E-16 3.5923464E-14 1.0416984E-13 1.5525354E-13 1.6809730E-16 -7.6304136E-17 3.6518328E-14 1.0332252E-13 3.5815260E-14 -8.6822974E-16 -1.5465088E-16 3.6177702E-14 1.0381772E-13 --2.9736266E-1 -2.5997447E-14 -2.3609106E-18 -4.0397675E-17 3.6908119E-14 1.0384839E-13 3.1898976E-14 -1.1364122E-15 1.9579349E-16 3.6262578E-14 1.0385380E-13 1.4342797E-13 1.7381450E-16 -7.5237655E-17 3.6526182E-14 1.0334624E-13 3.5825394E-14 -8.6652614E-16 -1.5281401E-16 3.6185908E-14 1.0382138E-13 --2.9721612E-1 -2.6887035E-14 -1.9102978E-16 4.6147037E-17 3.6883443E-14 1.0349305E-13 3.9897125E-14 -8.4153999E-16 -1.2771227E-16 3.5705586E-14 1.0412033E-13 1.3227075E-13 1.8038029E-16 -7.4157093E-17 3.6532982E-14 1.0336854E-13 3.5834905E-14 -8.6411940E-16 -1.5153782E-16 3.6194700E-14 1.0382435E-13 --2.9706961E-1 -3.2314077E-14 1.3852648E-16 7.6306359E-17 3.6556062E-14 1.0391625E-13 3.4674042E-14 -8.9702504E-16 -1.0361429E-16 3.5887397E-14 1.0404951E-13 1.2174741E-13 1.8790245E-16 -7.3496513E-17 3.6538697E-14 1.0338957E-13 3.5841427E-14 -8.6145559E-16 -1.5069947E-16 3.6204695E-14 1.0382647E-13 --2.9692310E-1 -3.7659739E-14 4.3881590E-16 4.1768267E-17 3.6560642E-14 1.0408188E-13 3.2127858E-14 -8.9471074E-16 1.5109466E-16 3.6455302E-14 1.0393820E-13 1.1183318E-13 1.9564881E-16 -7.3364349E-17 3.6544013E-14 1.0340878E-13 3.5849914E-14 -8.5870824E-16 -1.5027530E-16 3.6215561E-14 1.0382775E-13 --2.9677656E-1 -3.2389862E-14 1.5126231E-16 1.3537240E-16 3.6678251E-14 1.0346129E-13 3.5967987E-14 -6.7357595E-16 1.7579024E-16 3.6475238E-14 1.0312641E-13 1.0249961E-13 2.0301473E-16 -7.3814137E-17 3.6549153E-14 1.0342610E-13 3.5866811E-14 -8.5603490E-16 -1.5081546E-16 3.6226024E-14 1.0382929E-13 --2.9663005E-1 -3.8502025E-14 9.7633650E-17 3.4148497E-17 3.6525792E-14 1.0334806E-13 3.5555492E-14 -7.4408329E-16 -2.1385185E-16 3.5939184E-14 1.0313241E-13 9.3710691E-14 2.1035404E-16 -7.4898518E-17 3.6554049E-14 1.0344278E-13 3.5887509E-14 -8.5379471E-16 -1.5223752E-16 3.6236049E-14 1.0383279E-13 --2.9648352E-1 -3.5265637E-14 4.9717107E-16 3.9235069E-17 3.6834624E-14 1.0386155E-13 3.6743642E-14 -5.3545770E-16 -1.4952229E-16 3.5893777E-14 1.0421996E-13 8.5435348E-14 2.1769109E-16 -7.6519203E-17 3.6558603E-14 1.0345922E-13 3.5907936E-14 -8.5226433E-16 -1.5386473E-16 3.6246762E-14 1.0383800E-13 --2.9633701E-1 -4.0665212E-14 3.9534024E-16 -2.4514738E-16 3.6858205E-14 1.0357649E-13 3.2989470E-14 -7.8231719E-16 -2.9949780E-16 3.6453771E-14 1.0414238E-13 7.7645837E-14 2.2441863E-16 -7.8311458E-17 3.6562343E-14 1.0347485E-13 3.5929948E-14 -8.5153641E-16 -1.5529726E-16 3.6258275E-14 1.0384284E-13 --2.9619050E-1 -3.9906853E-14 2.1271873E-16 -9.4637808E-18 3.6184123E-14 1.0330158E-13 3.4780853E-14 -1.0648060E-15 -2.8220782E-16 3.7043394E-14 1.0403486E-13 7.0318073E-14 2.3055014E-16 -7.9958117E-17 3.6565606E-14 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1.0420329E-13 -3.8921896E-14 3.7339981E-16 -1.9477681E-16 3.6342860E-14 1.0384620E-13 -4.2158951E-14 6.2322032E-16 -1.5920768E-16 3.6724469E-14 1.0401457E-13 -3.8716175E-14 3.7060256E-16 -1.9425173E-16 3.6277313E-14 1.0365908E-13 diff --git a/examples/data/sts/config_file_for_dat.json b/examples/data/sts/config_file_for_dat.json deleted file mode 100644 index 4b2f226dda43f63c98469655c7c15ebf9c75720f..0000000000000000000000000000000000000000 --- a/examples/data/sts/config_file_for_dat.json +++ /dev/null @@ -1,208 +0,0 @@ -{ - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/x": "/X/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/x/@units": "/X/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/y": "/Y/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/y/@units": "/Y/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z": "/Z/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z/@units": "/Z/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/z": "/Z-Controller/Z/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/position/z_controller/z/@units": "/Z-Controller/Z/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/circuit/channels_current": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/lines": "/Scan/lines/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/pixels_line": "/Scan/pixels/line/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/scanfield": "/Scan/Scanfield/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/speed_backw": "/Scan/speed backw./value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/speed_backw/@units": "/Scan/speed backw./unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/speed_forw": "/Scan/speed forw./value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/positioner/speed_forw/@units": "/Scan/speed forw./unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/scan_control/roi/frame": "None", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/integration_time": "/Bias Spectroscopy/Integration time/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/integration_time/@units": "/Bias Spectroscopy/Integration time/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/num_pixel": "/Bias Spectroscopy/Num Pixel/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/number_of_sweeps": "/Bias Spectroscopy/Number of sweeps/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/sweep_end": "/Bias Spectroscopy/Sweep End/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/sweep_end/@units": "/Bias Spectroscopy/Sweep End/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/sweep_start": "/Bias Spectroscopy/Sweep Start/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/sweep_start/@units": "/Bias Spectroscopy/Sweep Start/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/z_avg_time": "/Bias Spectroscopy/Z Avg time/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/bias_spectroscopy/z_avg_time/@units": "/Bias Spectroscopy/Z Avg time/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/acquisition_period": "/NanonisMain/Acquisition Period/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/acquisition_period/@units": "/NanonisMain/Acquisition Period/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/animations_period": "/NanonisMain/Animations Period/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/animations_period/@units": "/NanonisMain/Animations Period/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/indicators_period": "/NanonisMain/Indicators Period/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/indicators_period/@units": "/NanonisMain/Indicators Period/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/measurements_period": "/NanonisMain/Measurements Period/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/measurements_period /@units": "/NanonisMain/Measurements Period/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/rt_frequency": "/NanonisMain/RT Frequency/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/rt_frequency/@units": "/NanonisMain/RT Frequency/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/sweep_control/circuit/signals_oversampling": "/NanonisMain/Signals Oversampling/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/ENVIRONMENT[environment]/current_sensor/current": 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"/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/modulation_frequency/@units": "/Lock-in/Frequency/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/modulation_amplitude": "/Lock-in/Amplitude/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/demodulated_signal": "/Lock-in/Demodulated signal/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/demodulated_signal/@units": "/Lock-in/Demodulated signal/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/high_pass": "@eln", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/low_pass": "@eln", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/hardware": "@eln", - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/harmonic_order_N": {"D1": {"value": "/Lock-in/Harmonic D1/value"}, - "D2": {"value": "/Lock-in/Harmonic D2/value"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/lock_in/ref_phase_N": {"D1": {"value": "/Lock-in/Reference phase D1/vlaue", - "unit": "/Lock-in/Reference phase D1/unit"}, - "D2": {"value": "/Lock-in/Reference phase 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X/value", - "unit":"/Piezo Configuration/Calib. X/unit"}, - "Y":{"value":"/Piezo Configuration/Calib. Y/value", - "unit":"/Piezo Configuration/Calib. Y/unit"}, - "Z":{"value":"/Piezo Configuration/Calib. Z/value", - "unit":"/Piezo Configuration/Calib. Z/unit"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/curvature_radius_N": {"X":{"value":"/Piezo Configuration/Curvature radius X/value"}, - "Y":{"value":"/Piezo Configuration/Curvature radius Y/value"}, - "Z":{"value":"/Piezo Configuration/Curvature radius Z/value"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/curvature_radius_N/@units": {"X":{"value": "/Piezo Configuration/Curvature radius X/unit"}, - "Y":{"value": "/Piezo Configuration/Curvature radius Y/unit"}, - "Z":{"value": "/Piezo Configuration/Curvature radius Z/unit"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/drift_N": {"X":{"value":"/Piezo Configuration/Drift X/value", - "unit":"/Piezo Configuration/Drift X/unit"}, - "Y":{"value":"/Piezo Configuration/Drift Y/value", - "unit":"/Piezo Configuration/Drift Y/unit"}, - "Z":{"value":"/Piezo Configuration/Drift Z/value", - "unit":"/Piezo Configuration/Drift Z/unit"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/drift_correction_status": "/Piezo Configuration/Drift correction status/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/drift_correction_status/@units": "/Piezo Configuration/Drift correction status/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/hv_gain_N": {"X":{"value": "/Piezo Configuration/HV Gain X/value"}, - "Y":{"value": "/Piezo Configuration/HV Gain Y/value"}, - "Z":{"value": "/Piezo Configuration/HV Gain Z/value"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/tilt_N": {"X":{"value": "/Piezo Configuration/Tilt X/value"}, - "Y":{"value": "/Piezo Configuration/Tilt Y/value"}, - "Z":{"value": "/Piezo Configuration/Tilt Z/value"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/piezo_config/tilt_N/@units": {"X":{"value": "/Piezo Configuration/Tilt X/unit"}, - "Y":{"value": "/Piezo Configuration/Tilt Y/unit"}, - "Z":{"value": "/Piezo Configuration/Tilt Z/unit"}}, - "/ENTRY[entry]/INSTRUMENT[instrument]/sample_bias/bias": "/Bias/Bias/value", - "/ENTRY[entry]/INSTRUMENT[instrument]/sample_bias/bias/@units": "/Bias/Bias/unit", - "/ENTRY[entry]/INSTRUMENT[instrument]/sample_bias/bias_calibration": "/Bias/Calibration/value", - 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"/dat_mat_components/Temperature 1/value", - "/dat_mat_components/Temperature 1/unit", - "/dat_mat_components/LI Demod 1 X/value", - "/dat_mat_components/LI Demod 1 X/unit", - "/dat_mat_components/LI Demod 1 Y/value", - "/dat_mat_components/LI Demod 1 Y/unit", - "/dat_mat_components/LI Demod 2 X/value", - "/dat_mat_components/LI Demod 2 X/unit", - "/dat_mat_components/LI Demod 2 Y/value", - "/dat_mat_components/LI Demod 2 Y/unit"], - "2": ["/dat_mat_components/Bias [filt]/value", - "/dat_mat_components/Bias [filt]/unit", - "dat_mat_components/Bias [filt]/metadata", - "/dat_mat_components/Current [filt]/value", - "/dat_mat_components/Current [filt]/unit", - "/dat_mat_components/Current [filt]/metadata", - "/dat_mat_components/Temperature 1 [filt]/value", - "/dat_mat_components/Temperature 1 [filt]/unit", - "/dat_mat_components/Temperature 1 [filt]/metadata", - "/dat_mat_components/LI Demod 1 X [filt]/value", - "/dat_mat_components/LI Demod 1 X [filt]/unit", - "/dat_mat_components/LI Demod 1 X [filt]/metadata", - "/dat_mat_components/LI Demod 1 Y [filt]/value", - "/dat_mat_components/LI Demod 1 Y [filt]/unit", - "/dat_mat_components/LI Demod 1 Y [filt]/metadata", - "/dat_mat_components/LI Demod 2 X [filt]/value", - "/dat_mat_components/LI Demod 2 X [filt]/unit", - "/dat_mat_components/LI Demod 2 X [filt]/metadata", - "/dat_mat_components/LI Demod 2 Y [filt]/value", - "/dat_mat_components/LI Demod 2 Y [filt]/unit", - "/dat_mat_components/LI Demod 2 Y [filt]/metadata"]} -} diff --git a/examples/data/sts/eln_data.yaml b/examples/data/sts/eln_data.yaml deleted file mode 100644 index 75c57f434b06d13be5aade7ba0f96952dada28c5..0000000000000000000000000000000000000000 --- a/examples/data/sts/eln_data.yaml +++ /dev/null @@ -1,61 +0,0 @@ -Instrument: - Environment: - Current_sensor: {} - Position: - z_controller: {} - Scan_control: - Circuit: {} - Positioner: {} - Roi: {} - Sweep_control: - Bias_spectroscopy: {} - circuit: {} - current_amplifier: {} - hardware: - model: Generic 5e - model/@version: BP5e - name: Nanonis BP5e - lock_in: - lock_in_data_flip_number: -1.0 - modulation_amplitude: - unit: V - value: 0.002 - modulation_frequency: - unit: Hz - value: 973.0 - modulation_signal: - unit: V - value: 0.05 - status: 'ON' - piezo_config: - active_calib: LHe - sample_bias: - bias: - unit: V - value: 0.1 - bias_calibration: 1.0 - bias_offset: - unit: V - value: 0.0 - software: - model: Generic - model/@version: Generic 5e - rt_release: '10771' - ui_release: '10771' - vendor: nanonis - stm_head_temp: - unit: K - value: 4.92997 -collection_identifier: 221122_Au_5K -default: li_demod_1_x -definition: NXsts -entry_identifier: 221122_Au_5K00014 -experiment_description: '''Bias Spectroscopy: SYNC & Filter LP 8order WITHDRAW 600 steps, - locked Au(111), 50pA, 100 mV set point, 1mV DCA, 973Hz,138 1st H, - -84 2nd H''' -experiment_identifier: C:\Users\SPM-PEEM\Desktop\DATA_Nanonis\20220711_CreaTec_Service_Benchmarks_LHe\Nanonis-Session-PMD100-HVHU_CreaTec_Service_PalmaLabBerlin220711 -experiment_type: sts -sample: - name: Test Sample - sample_prep_descripton: This is a test sample for test experiment. -type: background diff --git a/examples/data/sts/sts_eln_example.archive.json b/examples/data/sts/sts_eln_example.archive.json deleted file mode 100644 index 3ac1855ac772bd40477dd0583be8bf4f9f7d6411..0000000000000000000000000000000000000000 --- a/examples/data/sts/sts_eln_example.archive.json +++ /dev/null @@ -1 +0,0 @@ -{"data":{"m_def":"../upload/raw/STS.scheme.archive.yaml#/definitions/section_definitions/0","reader":"sts","nxdl":"NXsts","input_files":["STS_nanonis_generic_5e_1.dat","config_file_for_dat.json","eln_data.yaml"],"default":"li_demod_1_x","definition":"NXsts","experiment_type":"sts","type":"background","entry_identifier":"221122_Au_5K00014","collection_identifier":"221122_Au_5K","experiment_identifier":"C:\\Users\\SPM-PEEM\\Desktop\\DATA_Nanonis\\20220711_CreaTec_Service_Benchmarks_LHe\\Nanonis-Session-PMD100-HVHU_CreaTec_Service_PalmaLabBerlin220711","experiment_description":"'Bias Spectroscopy: SYNC & Filter LP 8order WITHDRAW 600 steps, locked Au(111), 50pA, 100 mV set point, 1mV DCA, 973Hz,138 1st H, -84 2nd H'","Instrument":{"stm_head_temp":4.92997,"hardware":{"name":"Nanonis BP5e","model":"Generic 5e","model/@version":"BP5e"},"software":{"model":"Generic","model/@version":"Generic 5e","vendor":"nanonis","rt_release":"10771","ui_release":"10771"},"current_amplifier":{},"lock_in":{"status":"ON","modulation_signal":0.05,"modulation_frequency":973,"modulation_amplitude":0.002,"lock_in_data_flip_number":-1},"sample_bias":{"bias":0.1,"bias_calibration":1,"bias_offset":0},"piezo_config":{"active_calib":"LHe"},"Environment":{"Current_sensor":{},"Position":{"z_controller":{}},"Sweep_control":{"Bias_spectroscopy":{},"circuit":{}},"Scan_control":{"Roi":{},"Circuit":{},"Positioner":{}}}},"sample":{"name":"Test Sample","sample_prep_descripton":"This is a test sample for test experiment."}}} \ No newline at end of file diff --git a/examples/data/xps/E1 XPS data conversion to NeXus.ipynb b/examples/data/xps/E1 XPS data conversion to NeXus.ipynb deleted file mode 100644 index b83b22dce47d2d86b2b10a0ce83863c4a2d7e49e..0000000000000000000000000000000000000000 --- a/examples/data/xps/E1 XPS data conversion to NeXus.ipynb +++ /dev/null @@ -1,137 +0,0 @@ -{ - "cells": [ - { - "attachments": {}, - "cell_type": "markdown", - "id": "38f1916e-2d0f-4f81-9b00-fedc615a96aa", - "metadata": {}, - "source": [ - "# XPS conversion example\n", - "\n", - "In this notebook a XPS measurement file from a SPECS detector (using the native SPECS .sle format) is read and converted into the [NXmpes](https://manual.nexusformat.org/classes/contributed_definitions/NXmpes.html#nxmpes) NeXus standard." - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "dc099289-78f5-4357-b7d3-715dd20179da", - "metadata": {}, - "source": [ - "## Create a NeXus file from measurement data\n", - "\n", - "To convert the available files to the NeXus format we use the convert function readily supplied by [`pynxtools`](https://github.com/FAIRmat-NFDI/pynxtools)." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "7d2c1df4-1d96-4255-a18e-e323c69d32b4", - "metadata": {}, - "outputs": [], - "source": [ - "from pynxtools.dataconverter.convert import convert, logger\n", - "import logging\n", - "logger.setLevel(logging.ERROR)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "bf441135-d4c5-4310-ae6e-39c87da1b726", - "metadata": {}, - "source": [ - "The input parameters are defined as follows:\n", - "\n", - "**input_file**: The input files for the reader. This is a sle file from [SpecsLabProdigy](https://www.specs-group.com/nc/specs/products/detail/prodigy/) (v.63), which is the propietary format of SPECS GmbH,and a YAML ELN file containing additional information not contained in the measurement file (e.g. user name).\n", - "\n", - "**reader**: The specific reader which gets called inside `pynxtools`. This is supplied in the [`pynxtools-xps`](https://github.com/FAIRmat-NFDI/pynxtools-xps) reader plugin. For XPS data, the reader is called `xps`.\n", - "\n", - "**nxdl**: The specific NXDL application definition to which the converted file should conform. For XPS this should be `NXmpes`, the subdefinition `NXxps`, or any further subdefinitions of the form `NXxps_<name>`.\n", - " \n", - "**output**: The output filename of the NeXus file." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "8e8a76ff-918e-483d-9ed1-5417613710e1", - "metadata": {}, - "outputs": [], - "source": [ - "convert(\n", - " input_file=[\"EX439_S718_Au_in_25_mbar_O2.sle\", \"eln_data.yaml\"],\n", - " reader='xps',\n", - " nxdl='NXmpes',\n", - " remove_align=True,\n", - " output='Au_25_mbar_O2_no_align.nxs'\n", - ")" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "fa5fe119-0a72-4744-a84d-4d1258f55031", - "metadata": {}, - "source": [ - "## View the data with H5Web\n", - "\n", - "H5Web is a tool for visualizing any data in the h5 data format. Since the NeXus format builds opon h5 it can be used to view this data as well. We just import the package and call H5Web with the output filename from the convert command above.\n", - "\n", - "You can also view this data with the H5Viewer or other tools from your local filesystem." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "d4ff822a-4552-49b8-ba17-9b86fd8c2ac1", - "metadata": {}, - "outputs": [], - "source": [ - "from jupyterlab_h5web import H5Web" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "f62097ae-eb0f-4572-b8d9-bebc7266b43a", - "metadata": {}, - "outputs": [], - "source": [ - "H5Web(\"Au_25_mbar_O2_no_align.nxs\")" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.10.10" - }, - "vscode": { - "interpreter": { - "hash": "0cbdf5d5ef28617c8bf3753ff15cd1b7b5539de5aaa68a35c3d38ca27e1ab0fa" - } - }, - "widgets": { - "application/vnd.jupyter.widget-state+json": { - "state": {}, - "version_major": 2, - "version_minor": 0 - } - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/examples/data/xps/E2 XPS data analysis and fitting.ipynb b/examples/data/xps/E2 XPS data analysis and fitting.ipynb deleted file mode 100644 index 7bd154a6c717c10c4abc512d481d03580f4f12bf..0000000000000000000000000000000000000000 --- a/examples/data/xps/E2 XPS data analysis and fitting.ipynb +++ /dev/null @@ -1,388 +0,0 @@ -{ - "cells": [ - { - "attachments": {}, - "cell_type": "markdown", - "id": "38f1916e-2d0f-4f81-9b00-fedc615a96aa", - "metadata": {}, - "source": [ - "# XPS data analysis example\n", - "\n", - "In this notebook a XPS measurement file from a SPECS detector (using the native SPECS .sle format) that has already been converted into the [NXmpes](https://manual.nexusformat.org/classes/contributed_definitions/NXmpes.html#nxmpes) NeXus standard is read and some basic data analysis (a fit of one Au 4f spectrum) is done." - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "fa5fe119-0a72-4744-a84d-4d1258f55031", - "metadata": {}, - "source": [ - "## View the data with H5Web\n", - "\n", - "H5Web is a tool for visualizing any data in the h5 data format. Since the NeXus format builds opon h5 it can be used to view this data as well. We just import the package and call H5Web with the output filename from the convert command above.\n", - "\n", - "You can also view this data with the H5Viewer or other tools from your local filesystem." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "d4ff822a-4552-49b8-ba17-9b86fd8c2ac1", - "metadata": {}, - "outputs": [], - "source": [ - "from jupyterlab_h5web import H5Web" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "f62097ae-eb0f-4572-b8d9-bebc7266b43a", - "metadata": {}, - "outputs": [], - "source": [ - "H5Web(\"Au_25_mbar_O2_no_align.nxs\")" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "359770eb-964f-48fd-97da-84038af10193", - "metadata": {}, - "source": [ - "## Analyze data\n", - "\n", - "First, we need to import the necessarry packages. We use h5py for reading the NeXus file, lmfit for fitting and the class XPSRegion from the provided `xps_region.py` file." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "ed892838-0f76-47a8-89b6-ba8bba4f9048", - "metadata": {}, - "outputs": [], - "source": [ - "import h5py\n", - "from xps_region import XPSRegion\n", - "\n", - "from lmfit.models import GaussianModel" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "a30f1ecb-d9f9-44eb-b9d3-f61709109d6a", - "metadata": {}, - "source": [ - "### Load data and plot\n", - "\n", - "We want to load the Au 4f spectrum from the Au foil from our measurement file. Feel free to adapt to different regions in the file by changing the `MEASUREMENT` variable." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "400205d5", - "metadata": {}, - "outputs": [], - "source": [ - "MEASUREMENT = \"Au_in_vacuum__Au4f\"\n", - "\n", - "with h5py.File(\"Au_25_mbar_O2_no_align.nxs\", \"r\") as xps_file:\n", - " binding_energy = xps_file[f\"/{MEASUREMENT}/data/energy\"][:]\n", - " cps = xps_file[f\"/{MEASUREMENT}/data/data\"][:]\n", - " cps_err = xps_file[f\"/{MEASUREMENT}/data/data_errors\"][:]" - ] - }, - { - "cell_type": "markdown", - "id": "5c88ac8c", - "metadata": {}, - "source": [ - "There is also a convenience function in XPSRegion to directly load the data: " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "1f654ad7", - "metadata": {}, - "outputs": [], - "source": [ - "au4f = XPSRegion.load(\"Au_25_mbar_O2_no_align.nxs\", MEASUREMENT) " - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "0f6ffc43-6e23-4f54-8a8a-0192a21368ca", - "metadata": {}, - "source": [ - "With the loaded data we create the `au4f` `XPSRegion` containing the measurement data." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "129db648-3c47-4f81-9ee8-69788c96660e", - "metadata": {}, - "outputs": [], - "source": [ - "au4f = XPSRegion(binding_energy=binding_energy, counts=cps, counts_err=cps_err) " - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "1c500a40-b915-44ba-a8c4-a9c37f3f7f4f", - "metadata": {}, - "source": [ - "`XPSRegion` provides us a function to visualize the loaded data with" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "211918d9-8974-4ae2-97d7-51c6920fe6cb", - "metadata": {}, - "outputs": [], - "source": [ - "au4f.plot()" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "cf8cb26e-df35-4ef3-bea3-e9ddcc452c2e", - "metadata": {}, - "source": [ - "### Fit data\n", - "\n", - "From the preview plot we can detect two symmetric peaks which result from the spin-orbit splitting into the Au 4f5/2 and 4f3/2 regions. For illustration of the typical analysis routine, we construct two Gaussian peaks with the lmfit GaussianModel and initialize them with appropriate start values. Here we are just using initial good guesses for the start values. These, however, can eventually be deduced by data inside NOMAD as soon as enough data is available, e.g. similar to a peak detection in other XPS analysis programs. There are different peak shapes available in lmfit, such as Lorentz, Voigt, PseudoVoigt or skewed models. Please refer to the packages documentation for further details on these models and on how to use them." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "6401d0af-7830-4093-ae2e-d1c4a719ff61", - "metadata": {}, - "outputs": [], - "source": [ - "peak_1 = GaussianModel(prefix=\"Au4f52_\")\n", - "peak_1.set_param_hint(\"amplitude\", value=3300)\n", - "peak_1.set_param_hint(\"sigma\", value=0.5)\n", - "peak_1.set_param_hint(\"center\", value=84.2)\n", - "\n", - "peak_2 = GaussianModel(prefix=\"Au4f32_\")\n", - "peak_2.set_param_hint(\"amplitude\", value=1600)\n", - "peak_2.set_param_hint(\"sigma\", value=0.5)\n", - "peak_2.set_param_hint(\"center\", value=87.2)" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "25c2b42c-3e74-435e-88c6-64e5f04a2244", - "metadata": {}, - "source": [ - "We can simply add the two models together to create a composite model." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "62d6293b-f562-425d-b39a-22c8b3874676", - "metadata": {}, - "outputs": [], - "source": [ - "comp = peak_1 + peak_2\n", - "params = comp.make_params()" - ] - }, - { - "cell_type": "markdown", - "id": "1c0c03fa", - "metadata": {}, - "source": [ - "We also set a constraint, namely that the area of `peak_2` is exactly half the area of `peak_1` (since it is a photoemission doublet).\n", - "\n", - "To constrain the areas correctly, we need to set the expression for the amplitude of `peak_2` considering both the amplitude and sigma. The constraint should be:\n", - "\n", - "$$\\text{area of peak 2} = 0.5 \\times \\text{area of peak 1}$$\n", - "\n", - "Since the area $A$ of a Gaussian peak is given by:\n", - "\n", - "$$ A = \\text{amplitude} \\times \\sigma \\times \\sqrt{2\\pi}$$\n", - "\n", - "For `peak_2` to have half the area of `peak_1`:\n", - "\n", - "$$ \\text{amplitude}_2 \\times \\sigma_2 = 0.5 \\times (\\text{amplitude}_1 \\times \\sigma_1) $$\n", - "\n", - "So, the correct expression for the amplitude of `peak_2` should be:\n", - "\n", - "$$ \\text{amplitude}_2 = 0.5 \\times \\text{amplitude}_1 \\times \\frac{\\sigma_1}{\\sigma_2} $$\n", - "\n", - "Therefore, we can write:\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "b31762bd", - "metadata": {}, - "outputs": [], - "source": [ - "params['Au4f32_amplitude'].expr = '0.5 * Au4f52_amplitude * (Au4f52_sigma / Au4f32_sigma)'" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "2aaf4749-62d6-4cec-af67-8daced4d3ed9", - "metadata": {}, - "source": [ - "In the next step, we perform the actual fit. First, since the data in `Au_in_vacuum__Au4f` contains a very wide scan range, we only select the region with the Au 4f doublet (with `fit_region(...)`). Then, we calculate a Shirley baseline with `calc_baseline()`, set the fit model (`.fit_model(comp)`) and perform a fit (`.fit()`). All of this functions can also be used independently. The fit function takes the measurement uncertainties as weights to the fit function into account.\n", - "\n", - "Finally, the model is plotted with the previously used `plot()` method. Since we performed a fit the plot is now extended by the baseline and fits." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "c48fbeb7-1e46-4c0b-897c-3907654d033b", - "metadata": {}, - "outputs": [], - "source": [ - "au4f.fit_region(start=80,stop=94).calc_baseline().fit_model(comp).fit(params).plot()" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "97a42467-5bbb-4c9a-a97a-5d6ed573f5f0", - "metadata": {}, - "source": [ - "The fit result gets stored inside the `fit_result` parameter and is displayed to extract, e.g., the peak central energies. Please note that the fitting does not take the measurement uncertainties into account and the errors are simple fitting errors." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "9345ab8f-b65f-49f2-a260-bf1c7805e4a0", - "metadata": {}, - "outputs": [], - "source": [ - "au4f.fit_result.params " - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "22d85cef-be55-402e-9083-c40a245fadb1", - "metadata": {}, - "source": [ - "We can also extract a fitting parameter shared accross different peaks, e.g. the peak central energies. This refers to the text behind the model paramters prefix, so we select `center` here to get the central energies." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "4b7b17c0-d781-4b62-8274-c82b00f3c267", - "metadata": {}, - "outputs": [], - "source": [ - "au4f.peak_property('center')" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "16cbedf6-0e82-43ca-909a-e826fd8df7e7", - "metadata": {}, - "source": [ - "Typically, we are also interested in the peak areas which can be calculated with `peak_areas()`" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "8aa0759b-a920-4491-97ca-54381a85d3a8", - "metadata": {}, - "outputs": [], - "source": [ - "(areas := au4f.peak_areas())" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "f2b57a15-e95b-4dba-a14e-63031ffa3408", - "metadata": {}, - "source": [ - "and their ratios" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "d55e8ea6-3fc9-4049-be1b-9fcec5f27ffd", - "metadata": {}, - "outputs": [], - "source": [ - "areas / areas.max()" - ] - }, - { - "attachments": {}, - "cell_type": "markdown", - "id": "b909f5bc-446b-4c11-b5b8-1eeec79c894d", - "metadata": {}, - "source": [ - "To assess the quality of the fit, the fit residual can be viewed with `plot_residual()`." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "cfa5fe97", - "metadata": {}, - "outputs": [], - "source": [ - "au4f.plot_residual()" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.10.10" - }, - "vscode": { - "interpreter": { - "hash": "0cbdf5d5ef28617c8bf3753ff15cd1b7b5539de5aaa68a35c3d38ca27e1ab0fa" - } - }, - "widgets": { - "application/vnd.jupyter.widget-state+json": { - "state": {}, - "version_major": 2, - "version_minor": 0 - } - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/examples/data/xps/EX439_S718_Au_in_25_mbar_O2.sle b/examples/data/xps/EX439_S718_Au_in_25_mbar_O2.sle deleted file mode 100644 index 2dc4a411d8591ed2158c52c27973c8d85f232dcc..0000000000000000000000000000000000000000 Binary files a/examples/data/xps/EX439_S718_Au_in_25_mbar_O2.sle and /dev/null differ diff --git a/examples/data/xps/README.md b/examples/data/xps/README.md deleted file mode 100644 index 2be4612d91b2976239c56b648a2ad056150e1adb..0000000000000000000000000000000000000000 --- a/examples/data/xps/README.md +++ /dev/null @@ -1,35 +0,0 @@ -# XPS Reader - -## Introduction - -This example presents the capabilities of the NOMAD platform to store and standardize XPS data. It shows the generation of a NeXus file according to the [NXmpes](https://manual.nexusformat.org/classes/contributed_definitions/NXmpes.html#nxmpes) application definition and a successive analysis of an example data set. - -## Viewing uploaded data - -Below, you find an overview of your uploaded data. -Click on the `> /` button to get a list of your data or select **FILES** from the top menu of this upload. -You may add your own files to the upload or experiment with the pre-existing electronic lab notebook (ELN) example. -The ELN follows the general structure of NOMAD ELN templates and you may refer to the [documentation](https://nomad-lab.eu/prod/v1/staging/docs/archive.html) or a [YouTube tutorial](https://youtu.be/o5ETHmGmnaI) (~1h) -for further information. -When the ELN is saved a NeXus file will be generated from the provided example data. -You may also view your supplied or generated NeXus files here with the H5Web viewer. -To do so open the **FILES** tab and just select a `.nxs` file. - -## Analyzing the data - -The examples work through the use of NOMAD remote tools hub (NORTH) containers, i.e. besides using and dealing with the uploaded XPS data, an analysis container can be started. If you want to execute the examples locally you may also use your local python and jupyterlab installation. Please refer to the documentation of [pynxtools](https://github.com/FAIRmat-NFDI/pynxtools.git) and [h5web](https://github.com/silx-kit/h5web) on how to install it on your machine. - -Note: To upload your own xps data file, you must check **"eln_data.yaml"** file to provide all the required fields. In xps some required fields or attributes do not come with xps raw data. - -To start an analysis, note your upload id (which you find on top of this explanation) and select **ANALYZE** from the top menu, then **NOMAD Remote Tools Hub**. -In the appearing list you'll find the `xps` container, click on it and click **LAUNCH**. -After a few moments a new tab will open which displays a jupyter environment providing the required analysis tools. -To find the examples navigate to uploads inside the jupyter hub browser and select the folder with your noted upload id. -There you'll find the example `ipynb` notebook for data analysis (E2). -Double-clicking the notebook will open the example in the jupyter main window. - -## Where to go from here? - -If you're interested in using this pipeline and NOMAD in general you'll find support at [FAIRmat](https://www.fairmat-nfdi.eu/fairmat/consortium). - -For questions regarding the experiment or this specific example contact [Lukas Pielsticker](https://www.fairmat-nfdi.eu/fairmat/fairmat_/fairmatteam), [Rubel Mozumder](https://www.fairmat-nfdi.eu/fairmat/fairmat_/fairmatteam), or [Florian Dobener](https://www.fairmat-nfdi.eu/fairmat/fairmat_/fairmatteam). diff --git a/examples/data/xps/Specs_conversion.archive.json b/examples/data/xps/Specs_conversion.archive.json deleted file mode 100644 index e90a12fa08884701a3254842274889176f32a8a7..0000000000000000000000000000000000000000 --- a/examples/data/xps/Specs_conversion.archive.json +++ /dev/null @@ -1,195 +0,0 @@ -{ - "data":{ - "m_def":"../upload/raw/xps.scheme.archive.yaml#/definitions/section_definitions/0", - "reader":"xps", - "nxdl":"NXmpes", - "input_files":[ - "EX439_S718_Au_in_25_mbar_O2.sle", - "eln_data.yaml" - ], - "output": "Au_25_mbar_O2_no_align.nxs", - "title":"EX439_S718_Au in 25 mbar O2", - "start_time":"2022-04-08T09:47:00.000Z", - "end_time":"2022-04-08T10:32:00.000Z", - "entry_identifier":"EX439", - "experiment_institution":"Max Planck Institute for Chemical Energy Conversion", - "experiment_facility":"Surface and Interface Analysis Group", - "experiment_laboratory":"Near-Ambient Pressure XPS Lab", - "user":{ - "name":"Lukas Pielsticker", - "affiliation":"MPI CEC", - "address":"Lukas Pielsticker", - "email":"lukas.pielsticker@cec.mpg.de", - "orcid":{ - "service":"orcid", - "identifier":"0000-0001-9361-8333" - } - }, - "instrument":{ - "device_information":{ - "vendor":"SPECS GmbH", - "model":"Custom NAP-XPS instrument", - "identifier":"null" - }, - "energy_resolution":{ - "type":"calibrated", - "resolution":0.2, - "physical_quantity":"energy" - }, - "source_probe":{ - "type":"Fixed Tube X-ray", - "probe":"photon", - "device_information":{ - "vendor":"SPECS GmbH", - "model":"µFOCUS 500", - "identifier":"null" - }, - "beam_probe":{ - "distance":0.0, - "distance/@units":"mm" - }, - "analyser":{ - "description":"hemispherical", - "device_information":{ - "vendor":"SPECS GmbH", - "model":"PHOIBOS 150 NAP", - "identifier":"null" - }, - "collectioncolumn":{ - "scheme":"angular dispersive", - "device_information":{ - "vendor":"SPECS GmbH", - "model":"PHOIBOS 150 NAP", - "identifier":"null" - } - }, - "energydispersion":{ - "scheme":"hemispherical", - "diameter":{ - "unit":"mm", - "value":150 - }, - "device_information":{ - "vendor":"SPECS GmbH", - "model":"PHOIBOS 150 NAP", - "identifier":"null" - } - }, - "detector":{ - "amplifier_type":"channeltron", - "detector_type":"Multi-anode", - "device_information":{ - "vendor":"Surface Concept GmbH", - "model":"1D-DLD detector", - "identifier":"null" - } - } - }, - "manipulator":{ - "device_information":{ - "vendor":"SPECS GmbH", - "model":"5-axis manipulator", - "identifier":"null" - }, - "temperature_sensor":{ - "name":"type K thermocouple", - "measurement":"temperature", - "attached_to":"sample", - "type":"type K thermocouple", - "value":{ - "unit":"K", - "value":298.0 - } - }, - "sample_heater":{ - "name":"Coherent Compact Evolution IR Diode LASER (DILAS)", - "physical_quantity":"temperature", - "type":"IR diode laser", - "heater_power":{ - "unit":"W", - "value":0.0 - }, - "pid":{ - "setpoint":{ - "unit":"K", - "value":298.0 - } - } - }, - "drain_current_amperemeter":{ - "name":"Amperemeter 1.0", - "measurement":"current", - "type":"wire", - "heater_power":{ - "unit":"nA", - "value":0.1 - } - }, - "sample_bias_voltmeter":{ - "name":"XPS sample voltmeter", - "measurement":"voltage", - "attached_to":"sample", - "type":"oscilloscope", - "heater_power":{ - "unit":"V", - "value":0.0 - } - }, - "sample_bias_potentiostat":{ - "name":"XPS sample potentiostat", - "physical_quantity":"voltage", - "type":"potentiostat", - "pid":{ - "setpoint":{ - "unit":"V", - "value":0.0 - } - } - } - }, - "pressure_gauge":{ - "name":"Atmion", - "measurement":"pressure", - "type":"hot-filament ionization gauge", - "value":{ - "unit":"mbar", - "value":1e-9 - } - }, - "flood_gun":{ - "name":"FG 22/35", - "physical_quantity":"current", - "type":"hot-filament ionization gauge", - "current":{ - "unit":"A", - "value":0.0 - } - } - }, - "sample":{ - "name":"Polycristalline Au foil", - "sample_id":"S718", - "atom_types":"Au", - "physical_form":"foil", - "situation":"vacuum", - "substance":{ - "name":"Au", - "molecular_mass":{ - "value":196.96657, - "unit":"g/mol" - }, - "cas_number":"7440-57-5", - "molecular_formula_hill":"Au" - }, - "history":{ - "sample_preparation":{ - "start_time":"2022-04-08T11:25:00.200Z", - "end_time":"2022-04-08T11:45:00.200Z", - "description":"sputter cleaned with Ar ions for 20 min", - "method":"Ar sputtering" - } - } - } - } - } -} diff --git a/examples/data/xps/eln_data.yaml b/examples/data/xps/eln_data.yaml deleted file mode 100644 index a5f75ea50e1eac440728290d2f33fc90c383f4a3..0000000000000000000000000000000000000000 --- a/examples/data/xps/eln_data.yaml +++ /dev/null @@ -1,159 +0,0 @@ -title: EX439_S718_Au in 25 mbar O2 -start_time: 2022-04-08T11:47:02.0200Z -end_time: 2022-04-08T14:52:26.0400Z -entry_identifier: EX439 -experiment_institution: Max Planck Institute for Chemical Energy Conversion -experiment_facility: Surface and Interface Analysis Group -experiment_laboratory: Near-Ambient Pressure XPS Lab -program_name: SpecsLabProdigy -user: - name: Lukas Pielsticker - affiliation: Max Planck Institute for Chemical Energy Conversion - address: Lukas Pielsticker - email: lukas.pielsticker@cec.mpg.de - orcid: - service: orcid - identifier: 0000-0001-9361-8333 -instrument: - device_information: - vendor: SPECS GmbH - model: Custom NAP-XPS instrument - identifier: null - energy_resolution: - type: calibrated - resolution: - value: 0.2 - unit: eV - source_xray: - type: Fixed Tube X-ray - probe: photon - device_information: - vendor: SPECS GmbH - model: µFOCUS 500 - identifier: null - beam_xray: - distance: - value: 0.0 - unit: mm - analyser: - description: hemispherical - device_information: - vendor: SPECS GmbH - model: PHOIBOS 150 NAP - identifier: null - collectioncolumn: - scheme: angular dispersive - device_information: - vendor: SPECS GmbH - model: PHOIBOS 150 NAP - identifier: null - energydispersion: - scheme: hemispherical - diameter: - unit: mm - value: 150 - device_information: - vendor: SPECS GmbH - model: PHOIBOS 150 - identifier: null - detector: - amplifier_type: channeltron - detector_type: Multi-anode - device_information: - vendor: Surface Concept GmbH - model: 1D-DLD detector - identifier: null - manipulator: - device_information: - vendor: SPECS GmbH - model: 5-axis manipulator - identifier: v1.0 - temperature_sensor: - name: type K thermocouple - measurement: temperature - attached_to: sample - type: type K thermocouple - value: - value: 298.0 - unit: K - sample_heater: - name: Coherent Compact Evolution IR Diode LASER (DILAS) - physical_quantity: temperature - type: IR diode laser - heater_power: - value: 0.0 - unit: W - pid: - setpoint: - value: 298.0 - unit: K - cryostat: - name: null - physical_quantity: null - type: null - pid: - setpoint: null - drain_current_amperemeter: - name: Amperemeter 1.0 - measurement: current - type: wire - value: - value: 0.1 - unit: nA - sample_bias_voltmeter: - name: XPS sample voltmeter - measurement: voltage - attached_to: sample - type: oscilloscope - value: - value: 0.0 - unit: V - sample_bias_potentiostat: - name: XPS sample potentiostat - physical_quantity: voltage - type: potentiostat - pid: - setpoint: - value: 0.0 - unit: V - pressure_gauge: - name: Atmion - measurement: pressure - type: hot-filament ionization gauge - value: - value: 0.000000001 - unit: mbar - value_log: - value: - value: null - unit: null - flood_gun: - name: FG 22/35 - physical_quantity: current - type: low energy electron source - current: - value: 0.0 - unit: A - current_log: - value: - value: null - unit: null -sample: - name: Polycristalline Au foil - sample_id: S718 - atom_types: Au - physical_form: foil - situation: vacuum - substance: - name: Au - molecular_mass: - value: 196.96657 - unit: g/mol - cas_number: 7440-57-5 - molecular_formula_hill: Au - history: - sample_preparation: - start_time: 2022-04-08T11:25:00.200Z - end_time: 2022-04-08T11:45:00.200Z - description: sputter cleaned with Ar ions for 20 min - method: Ar sputtering \ No newline at end of file diff --git a/examples/data/xps/xps.scheme.archive.yaml b/examples/data/xps/xps.scheme.archive.yaml deleted file mode 100644 index 980a39ce3ea353dfe530ce0253f85309be6bcd8a..0000000000000000000000000000000000000000 --- a/examples/data/xps/xps.scheme.archive.yaml +++ /dev/null @@ -1,887 +0,0 @@ -definitions: - name: XPS data schema - sections: - XPS: - base_sections: - - pynxtools.nomad.dataconverter.NexusDataConverter - - nomad.datamodel.data.EntryData - m_annotations: - template: - reader: xps - nxdl: NXmpes - eln: - hide: [] - title: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Extended title for entry.' - start_time: - type: Datetime - m_annotations: - eln: - component: DateTimeEditQuantity - description: 'Datetime of the start of the measurement. Should be a ISO8601 - date/time stamp. It is recommended to add an explicit time zone, otherwise - the local time zone is assumed per ISO8601.' - end_time: - type: Datetime - m_annotations: - eln: - component: DateTimeEditQuantity - description: 'Datetime of the end of the measurement. Should be a ISO8601 - date/time stamp. It is recommended to add an explicit time zone, otherwise - the local time zone is assumed per ISO8601.' - entry_identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'unique identifier for the measurement, defined by the facility.' - experiment_institution: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the institution hosting the facility.' - experiment_facility: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the experimental facility.' - experiment_laboratory: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the laboratory or beamline.' - program_name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of program used to generate this file.' - sub_sections: - User: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the user.' - affiliation: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the affiliation of the user at the time when - the experiment was performed.' - email: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the affiliation of the user at the time when - the experiment was performed.' - sub_sections: - Orcid: - section: - m_annotations: - eln: - overview: true - quantities: - service: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The service by which the resouce can be resolved. - If the service is not in the list a simple url may be used. - The url can either be a resolving service for the identifier - or a fully qualified identification in itself. - Any of these values: - - doi - - urn - - hdl - - purl - - orcid - - iso - - url.' - identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The unique code, IRI or hash to resolve this reference. Typically, this is stated by the service which is considered a complete identifier, e.g., for a DOI it’s something of the form 10.1107/S1600576714027575 or https://doi.org/10.1107/S1600576714027575, which are both resolvable.' - Instrument: - section: - m_annotations: - eln: - overview: true - sub_sections: - Device_information: - section: - m_annotations: - eln: - overview: true - quantities: - vendor: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Company name of the manufacturer.' - model: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Version or model of the instrument named by the manufacturer.' - identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Ideally, (globally) unique persistent identifier, i.e. a serial number or hash identifier of the instrument.' - Energy_resolution: - section: - m_annotations: - eln: - overview: true - description: 'Overall energy resolution of the MPES instrument. - This concept is related to term 10.7 ff. of the ISO 18115-1:2023 standard.' - quantities: - type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The process by which the resolution was determined. - Any of these values: estimated | derived | calibrated | other.' - resolution: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'eV' - description: 'Energy resolution' - Source_xray: - section: - m_annotations: - eln: - overview: true - quantities: - type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Any of these values: - - Synchrotron X-ray Source - - Rotating Anode X-ray - - Fixed Tube X-ray - - UV Laser - - Free-Electron Laser - - Optical Laser - - UV Plasma Source - - Metal Jet X-ray - - HHG laser - - UV lamp - - Monochromatized electron source - - other' - probe: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Type of radiation probe (pick one from the enumerated - list and spell exactly) - Any of these values: - - neutron - - x-ray - - muon - - electron - - ultraviolet - - visible light - - positron - - proton' - sub_sections: - Device_information: - section: - m_annotations: - eln: - overview: true - quantities: - vendor: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Company name of the manufacturer.' - model: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Version or model of the source named by the manufacturer.' - identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Ideally, (globally) unique persistent identifier, i.e. a serial number or hash identifier of the source.' - Beam_probe: - section: - m_annotations: - eln: - overview: true - quantities: - distance: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'meter' - description: 'Distance between the point where the current - NXbeam instance is evaluating the beam properties and the - point where the beam interacts with the sample. For photoemission, - the latter is the point where the the centre of the beam touches - the sample surface.' - Electronanalyser: - section: - m_annotations: - eln: - overview: true - quantities: - description: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Free text description of the type of the detector' - sub_sections: - Device_information: - section: - m_annotations: - eln: - overview: true - quantities: - vendor: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Company name of the manufacturer.' - model: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Version or model of the analyser named by the manufacturer.' - identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Ideally, (globally) unique persistent identifier, i.e. a serial number or hash identifier of the analyser.' - Collectioncolumn: - section: - m_annotations: - eln: - overview: true - quantities: - scheme: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Scheme of the electron collection column.' - sub_sections: - Device_information: - section: - m_annotations: - eln: - overview: true - quantities: - vendor: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Company name of the manufacturer.' - model: - type: str - m_annotations: - eln: - component: StringEditQuantity - Sdescription: 'Version or model of the collectioncolumn named by the manufacturer.' - identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Ideally, (globally) unique persistent identifier, i.e. a serial number or hash identifier of the collectioncolumn.' - Energydispersion: - section: - m_annotations: - eln: - overview: true - quantities: - scheme: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Energy dispersion scheme employed, - for example: tof, hemispherical, cylindrical, mirror, retarding grid, etc.' - diameter: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'mm' - description: 'Diameter of the dispersive orbit.' - sub_sections: - Device_information: - section: - m_annotations: - eln: - overview: true - quantities: - vendor: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Company name of the manufacturer.' - model: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Version or model of the energy-dispersive element named by the manufacturer.' - identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Ideally, (globally) unique persistent identifier, i.e. a serial number or hash identifier of the energy-dispersive element.' - Detector: - section: - m_annotations: - eln: - overview: true - quantities: - amplifier_type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Type of electron amplifier in the first amplification step.' - detector_type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Description of the detector type.' - sub_sections: - Device_information: - section: - m_annotations: - eln: - overview: true - quantities: - vendor: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Company name of the manufacturer.' - model: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Version or model of the detector named by the manufacturer.' - identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Ideally, (globally) unique persistent identifier, i.e. a serial number or hash identifier of the detector.' - Manipulator: - section: - m_annotations: - eln: - overview: true - sub_sections: - Device_information: - section: - m_annotations: - eln: - overview: true - quantities: - vendor: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Company name of the manufacturer.' - model: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Version or model of the manipulator named by the manufacturer.' - identifier: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Ideally, (globally) unique persistent identifier, i.e. a serial number or hash identifier of the manipulator.' - Temperature_sensor: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name for the sensor' - attached_to: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'where the sensor is attached to' - measurement: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name for measured signal. Obligatory value: temperature' - type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The type of hardware used for the measurement.' - value: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'kelvin' - description: 'Nominal setpoint or average value.' - Sample_heater: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the heater.' - physical_quantity: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Obligatory value: temperature' - type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The type of hardware used for heating.' - heater_power: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'watt' - description: 'In case of a fixed or averaged heating power, this is the scalar heater power. - It can also be a 1D array of heater powers (without time stamps).' - sub_sections: - Pid: - section: - m_annotations: - eln: - overview: true - quantities: - setpoint: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'kelvin' - description: 'In case of a fixed or averaged temperature, this is the scalar temperature setpoint. - It can also be a 1D array of temperature setpoints (without time stamps).' - Cryostat: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the cryostat.' - physical_quantity: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Obligatory value: temperature' - type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The type of hardware used for cooling.' - sub_sections: - Pid: - section: - m_annotations: - eln: - overview: true - quantities: - setpoint: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'kelvin' - description: 'In case of a fixed or averaged cooling temperature, this is the scalar temperature setpoint. - It can also be a 1D array of temperature setpoints (without time stamps).' - Drain_current_amperemeter: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the amperemeter.' - measurement: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name for measured signal. Obligatory value: current' - type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The type of hardware used for measuring the drain current.' - value: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'A' - description: 'In case of a single or averaged drain current measurement, this is the scalar drain current measured between the sample and sample holder. - It can also be an 1D array of measured currents (without time stamps).' - Sample_bias_voltmeter: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the voltmeter.' - measurement: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name for measured signal. Obligatory value: voltage' - attached_to: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'where the sensor is attached to' - type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The type of hardware used for measuring the sample bias.' - value: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'V' - description: 'In case of a single or averaged bias measurement, this is the scalar voltage measured between sample and sample holder. - It can also be an 1D array of measured voltages (without time stamps).' - Sample_bias_potentiostat: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the potentiostat.' - physical_quantity: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Obligatory value: voltage' - type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The type of hardware used for applying the sample bias.' - sub_sections: - Pid: - section: - m_annotations: - eln: - overview: true - quantities: - setpoint: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'V' - description: 'In case of a fixed or averaged applied bias, this is the scalar voltage applied between sample and sample holder. - It can also be an 1D array of voltage setpoints (without time stamps).' - Pressure_gauge: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the pressure gauge.' - measurement: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name for measured signal. Obligatory value: pressure' - type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The type of hardware used for measuring the gas pressure' - value: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'milli-bar' - description: 'In case of a single or averaged gas pressure measurement, this is the scalar gas pressure around the sample. - It can also be an 1D array of measured pressures (without time stamps).' - sub_sections: - Value_log: - section: - m_annotations: - eln: - overview: true - quantities: - value: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'milli-bar' - description: 'In the case of an experiment in which the gas pressure changes and is recorded, - this is an array of length m of gas pressures.' - Flood_gun: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Name of the flood gun.' - physical_quantity: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Obligatory value: current' - type: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The type of hardware providing low-energy electrons' - current: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: A - description: 'In case of a fixed or averaged electron current, this is the scalar current. - It can also be an 1D array of output current (without time stamps).' - sub_sections: - Current_log: - section: - m_annotations: - eln: - overview: true - quantities: - value: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'A' - description: 'In the case of an experiment in which the electron current is changed and - recorded with time stamps,this is an array of length m of current setpoints.' - Sample: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Descriptive name of sample.' - sample_id: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Identification number or signatures of the sample used.' - atom_types: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'List of comma-separated elements from the periodic table that are contained in the sample. - If the sample substance has multiple components, all elements from each component must be - included in `atom_types`.' - physical_form: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Physical form of the sample material. Examples include single crystal, foil, pellet, powder, - thin film, disc, foam, gas, liquid, amorphous.' - situation: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Surrounding atmosphere. Any of these values: - - air - - vacuum - - inert atmosphere - - oxidising atmosphere - - reducing atmosphere - - sealed can - - other' - sub_sections: - Substance: - section: - m_annotations: - eln: - overview: true - quantities: - name: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'User-defined chemical name of the substance.' - cas_number: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Unique numeric CAS REGISTRY number of the sample chemical content For further information, see https://www.cas.org/.' - molecular_formula_hill: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'The chemical formula of the sample (using CIF conventions).' - sub_sections: - molecular_mass: - section: - m_annotations: - eln: - overview: true - quantities: - value: - type: np.float64 - m_annotations: - eln: - component: NumberEditQuantity - defaultDisplayUnit: 'g/mol' - description: 'Molecular mass of the substance.' - History: - section: - m_annotations: - eln: - overview: true - sub_sections: - Sample_preparation: - section: - m_annotations: - eln: - overview: true - quantities: - start_time: - type: Datetime - m_annotations: - eln: - component: DateTimeEditQuantity - end_time: - type: Datetime - m_annotations: - eln: - component: DateTimeEditQuantity - method: - type: str - m_annotations: - eln: - component: StringEditQuantity - description: 'Details about the method of sample preparation before the MPES experiment.' \ No newline at end of file diff --git a/examples/data/xps/xps_region.py b/examples/data/xps/xps_region.py deleted file mode 100644 index 5f314624caa3c76fb2bf4b5463e0a0d0ccf0f855..0000000000000000000000000000000000000000 --- a/examples/data/xps/xps_region.py +++ /dev/null @@ -1,349 +0,0 @@ -"""Fitting functions for XPS spectra""" -from typing import Optional -from dataclasses import dataclass -import numpy as np -from numpy.linalg import norm -import plotly.graph_objects as go -import pandas as pd -from h5py import File as H5File -from lmfit import Model, CompositeModel - - -@dataclass -class XPSRegion: - """An XPS region representation""" - - binding_energy: np.ndarray - counts: np.ndarray - counts_err: np.ndarray - baseline: Optional[np.ndarray] = None - _fit_region: slice = slice(None, None) - _fit_mod: Optional[Model] = None - fit_result: Optional[Model] = None - - @staticmethod - def load(filename: str, entry: str) -> "XPSRegion": - """Load from a NeXus file. - - Args: - filename (str): The NeXus file name to load. - entry (str): - The entry from which to load data. - Should be the name of an NXentry within the NeXus file. - - Returns: - XPSRegion: The XPSRegion class with the loaded data. - """ - with H5File(filename, "r") as xps_file: - binding_energy = xps_file[f"/{entry}/data/energy"][:] - cps = xps_file[f"/{entry}/data/data"][:] - cps_err = xps_file[f"/{entry}/data/data_errors"][:] - - return XPSRegion(binding_energy=binding_energy, counts=cps, counts_err=cps_err) - - def fit_region(self, start: int, stop: int) -> "XPSRegion": - """Select a fit region within this XPSregion by x-axis value. - The fit region is always selected between start and stop, regardless of their order. - Both points are included in the region, - hence the actual selected region may be a little larger. - - Args: - start (int): The start ot the region. - stop (int): The end of the region. - - Returns: - XPSRegion: This class - """ - region = np.argwhere( - (self.binding_energy >= start) & (self.binding_energy <= stop) - ) - - self._fit_region = slice(region[0, 0], region[-1, 0], 1) - return self - - def fit_model(self, model: Model) -> "XPSRegion": - """Supply a fit model to fit this xps region. - - Args: - model (lmfit.Model): The lmfit model to use. - - Returns: - XPSRegion: This class - """ - self._fit_mod = model - return self - - def fit(self, *args, **kwargs) -> "XPSRegion": - """Perform a fit of the data. You need to define a fit_model first and - execute a baseline correction before using this method. - - Raises: - ValueError: If no fit model is provided or the baseline has not been corrected. - - Returns: - XPSRegion: This class - """ - if self._fit_mod is None: - raise ValueError("You need to provide a fit model before performing a fit.") - - if self.baseline is None: - raise ValueError( - "You need to perform a baseline correction before using this method." - ) - - self.fit_result = self._fit_mod.fit( - ( - self.counts[self._fit_region] - self.baseline - if self._fit_region - else self.counts[self._fit_region] - ), - *args, - x=self.binding_energy[self._fit_region], - weights=1 / self.counts_err[self._fit_region], - **kwargs, - ) - - return self - - def calc_baseline(self, bg_type: str = "shirley") -> "XPSRegion": - """Calculate the baseline for this xps spectrum in the given region. - - Args: - bg_type (str, optional): The background type. Defaults to "shirley". - - Raises: - ValueError: If the bg_type is unsupported. - - Returns: - XPSRegion: This class - """ - baselines = {"shirley": shirley_baseline} - if bg_type not in baselines: - raise ValueError(f"Unsupported baseline type {bg_type}.") - - self.baseline = baselines[bg_type]( - self.binding_energy[self._fit_region], self.counts[self._fit_region] - ) - - return self - - def peak_property(self, prop: str) -> pd.DataFrame: - """Generates a dataframe with values for a property `prop` of a fitting model. - - Args: - prop (str): - The name of the property to deduce for the peaks, - e.g. `center` for the peak center for gaussian or lorentzian shapes. - - Raises: - ValueError: Thrown if no prior fit is performed. - - Returns: - pd.DataFrame: A pandas DataFrame containing the peak property for each peak. - """ - if not self.fit_result: - raise ValueError("You need to perform a fit first.") - - props = pd.DataFrame() - for prefix in map(lambda x: x.prefix, self.fit_result.components): - if f"{prefix}{prop}" not in self.fit_result.params: - continue - - props = pd.concat( - [ - props, - pd.DataFrame( - {prop: self.fit_result.params.get(f"{prefix}{prop}").value}, - index=[prefix.rstrip("_")], - ), - ] - ) - - return props - - def peak_areas(self, region_only=False) -> pd.DataFrame: - """Calculates the peak areas of the given fit models peaks. - - Args: - region_only (bool, optional): - Set true if only the area inside the set region should be consider. - Defaults to False. - - Raises: - ValueError: Thrown if no prior fit is performed. - - Returns: - pandas.DataFrame: A pandas DataFrame containing the peak areas. - """ - if not self.fit_result: - raise ValueError("You need to perform a fit first.") - - areas = pd.DataFrame() - if region_only: - peaks = self.fit_result.eval_components( - x=self.binding_energy[self._fit_region] - ) - else: - peaks = self.fit_result.eval_components(x=self.binding_energy) - for prefix in peaks: - areas = pd.concat( - [ - areas, - pd.DataFrame( - {"Area": sum(peaks[prefix])}, - index=[prefix.rstrip("_")], - ), - ] - ) - return areas - - def plot_residual(self): - """Plot the fit residual""" - if not self.fit_result: - raise ValueError("You need to perform a fit first.") - - fig = go.Figure( - data=go.Scatter( - name="Residual", - x=self.binding_energy[self._fit_region], - y=self.fit_result.residual, - ) - ) - fig.update_xaxes(title="Binding energy (eV)") - fig.update_yaxes(title="Residual") - fig.layout.xaxis.autorange = "reversed" - - fig.show() - - def plot(self): - """Plot the xps region""" - fig = go.Figure( - data=go.Scatter( - name="Measurement", - x=self.binding_energy, - y=self.counts, - error_y=dict( - type="data", # value of error bar given in data coordinates - array=self.counts_err, - visible=True, - ), - ) - ) - if self._fit_region.start is not None: - fig.add_vline( - self.binding_energy[self._fit_region.start], line_color="lightgrey" - ) - if self._fit_region.stop is not None: - fig.add_vline( - self.binding_energy[self._fit_region.stop], line_color="lightgrey" - ) - if self.baseline is not None: - fig.add_trace( - go.Scatter( - name="Baseline", - x=self.binding_energy[self._fit_region], - y=self.baseline, - ), - ) - if self.fit_result is not None: - fig.add_trace( - go.Scatter( - name="Fit", - x=self.binding_energy[self._fit_region], - y=self.fit_result.best_fit + self.baseline, - ), - ) - if isinstance(self._fit_mod, CompositeModel): - peaks = self.fit_result.eval_components( - x=self.binding_energy[self._fit_region] - ) - for prefix in peaks: - fig.add_trace( - go.Scatter( - name=prefix.rstrip("_"), - x=self.binding_energy[self._fit_region], - y=peaks[prefix] + self.baseline, - ) - ) - - fig.update_xaxes(title="Binding energy (eV)") - fig.update_yaxes(title="CPS") - fig.layout.xaxis.autorange = "reversed" - - fig.show() - - -# pylint: disable=invalid-name -def shirley_baseline( - x: np.ndarray, y: np.ndarray, tol: float = 1e-5, maxit: int = 10 -) -> np.ndarray: - """Calculate the shirley background according to the Sherwood method. - - Args: - x (np.ndarray): The x-axis on which to calculate the shirley baseline. - y (np.ndarray): The y-axis on which to calculate the shirley baseline. - tol (float, optional): - The convergence tolerance at which to stop the iteration. - Defaults to 1e-5. - maxit (int, optional): - The maximum iteration after which to stop the iteration. - Defaults to 10. - - Raises: - ValueError: - Is thrown when the arrays have different dimensions, - are not numpy arrays or are empty. - Is also thrown when the fit does not converge. - - Returns: - np.ndarray: The shirley baseline for the x, y dataset. - """ - - if not isinstance(x, np.ndarray) or not isinstance(y, np.ndarray): - raise ValueError( - f"Parameters x and y must be of type numpy array, not {type(x)} and {type(y)}" - ) - - if len(x) != len(y): - raise ValueError("x and y arrays have different dimensions.") - - if not x.any(): - raise ValueError("x-array is empty.") - - if len(x.shape) > 1: - raise ValueError( - f"Data arrays must be one-dimensional. Found dimension {x.shape}." - ) - - is_reversed = False - if x[0] < x[-1]: - is_reversed = True - x = x[::-1] - y = y[::-1] - - background = np.zeros(x.shape) - background_next = background.copy() - - iters = 0 - while True: - k = (y[0] - y[-1]) / np.trapz(y - background, x=x) - - for energy in range(len(x)): - background_next[energy] = k * np.trapz( - y[energy:] - background[energy:], x=x[energy:] - ) - - diff = norm(background_next - background) - background = background_next.copy() - if diff < tol: - break - - iters += 1 - if iters == maxit: - raise ValueError( - "Maximum number of iterations exceeded before convergence." - ) - - if is_reversed: - return (y[-1] + background)[::-1] - return y[-1] + background diff --git a/requirements.txt b/requirements.txt index 48d7204cbc1785c15319da972b11db5af0200275..d79ed85f7113658562a5f34141922f0361367af9 100644 --- a/requirements.txt +++ b/requirements.txt @@ -280,7 +280,7 @@ pynxtools-ellips @ git+https://github.com/FAIRmat-NFDI/pynxtools-ellips.git@2ea8 pynxtools-em @ git+https://github.com/FAIRmat-NFDI/pynxtools-em.git@08625d247dec448524dae9eaf06d60ee72e6183a # via pynxtools, nomad-distribution (pyproject.toml) pynxtools-mpes @ git+https://github.com/FAIRmat-NFDI/pynxtools-mpes.git@bf491c6d8e0a6b12478f50e4a85b996b8972c69a # via pynxtools, nomad-distribution (pyproject.toml) pynxtools-raman @ git+https://github.com/FAIRmat-NFDI/pynxtools-raman.git@f9d3f3fb4357129e503d97018f2585cf204415ab # via pynxtools, nomad-distribution (pyproject.toml) -pynxtools-stm @ git+https://github.com/FAIRmat-NFDI/pynxtools-stm.git@da68faf2d95eb30ff987c1ef16441e529ecb404b # via pynxtools, nomad-distribution (pyproject.toml) +pynxtools-stm @ git+https://github.com/FAIRmat-NFDI/pynxtools-stm.git@4219faba96bec9d1641f1450b5cd842021d3fdef # via pynxtools, nomad-distribution (pyproject.toml) pynxtools-xps @ git+https://github.com/FAIRmat-NFDI/pynxtools-xps.git@3df5dbf4801531ea47b48028f48771e4e05987e7 # via pynxtools, nomad-distribution (pyproject.toml) pynxtools-xrd @ git+https://github.com/FAIRmat-NFDI/pynxtools-xrd.git@b39ef8adbf85c30dcb78b0db2cdd37651bce89e9 # via pynxtools, nomad-distribution (pyproject.toml) pyopenssl==24.2.1 # via certipy diff --git a/scripts/generate_example_uploads.sh b/scripts/generate_example_uploads.sh index 5486155db9690d3d2c31ed95f2b6419035f1eff3..f1aeb3223f9369272b93d32998347667e12f2ed1 100755 --- a/scripts/generate_example_uploads.sh +++ b/scripts/generate_example_uploads.sh @@ -20,12 +20,3 @@ cd .. cd rdm_tutorial zip -r ../uploads/rdm_tutorial.zip * cd .. - -zip -r -j uploads/apm.zip apm/* -zip -r -j uploads/mpes.zip mpes/* -zip -r -j uploads/ellips.zip ellips/* -zip -r -j uploads/em.zip em/* -zip -r -j uploads/iv_temp.zip iv_temp/* -zip -r -j uploads/xps.zip xps/* -zip -r -j uploads/sts.zip sts/* -zip -r -j uploads/stm.zip stm/* diff --git a/scripts/plugin_tests.py b/scripts/plugin_tests.py index abb81a2e4d9c1bf9f097db962986307868927fe4..70bb0539b32c7bdcc99150b29b4d9b0421841208 100644 --- a/scripts/plugin_tests.py +++ b/scripts/plugin_tests.py @@ -26,6 +26,12 @@ PLUGINS_TO_TEST = [ "nomad_material_processing", "bayesian_optimization_hpt", "pynxtools", + "pynxtools_apm", + "pynxtools_ellips", + "pynxtools_em", + "pynxtools_mpes", + "pynxtools_stm", + "pynxtools_xps", "nomad_auto_xrd", "perovskite_solar_cell_database", "electronicparsers", @@ -47,7 +53,16 @@ PLUGINS_TO_TEST = [ # "nomad_porous_materials", # "transmission", ] -TEST_FOLDERS = {"pynxtools": "tests/nomad", "electronicparsers": "tests"} +TESTS_TO_RUN = { + "pynxtools": "tests/nomad", + "pynxtools-apm": "tests/test_nomad_examples.py", + "pynxtools-ellips": "tests/test_nomad_examples.py", + "pynxtools-em": "tests/test_nomad_examples.py", + "pynxtools-mpes": "tests/test_nomad_examples.py", + "pynxtools-stm": "tests/test_nomad_examples.py", + "pynxtools-xps": "tests/test_nomad_examples.py", + "electronicparsers": "tests" +} @dataclass @@ -299,7 +314,7 @@ def clone_and_test_package(package: PluginPackage): pytest_command = [python_path, "-m", "pytest"] - if test_folder := TEST_FOLDERS.get(package.name): + if test_folder := TESTS_TO_RUN.get(package.name): pytest_command.append(os.path.join(temp_dir, test_folder)) else: pytest_command.append(temp_dir)