From e96d0909a8dc06910ae2542e049e9ac3da3ce088 Mon Sep 17 00:00:00 2001
From: Julia Schumann <jschumann@fhi-berlin.mpg.de>
Date: Sat, 29 Jun 2024 10:27:11 +0000
Subject: [PATCH] change catalytic properties results section and update
eletronic parsers to apply gaussian frequencies patch
---
dependencies/parsers/electronic | 2 +-
gui/src/components/search/FilterRegistry.js | 19 +-
.../menus/FilterSubMenuCatalystProperties.js | 19 +-
.../search/widgets/WidgetScatterPlot.spec.js | 6 +-
.../visualization/CatalystSample.js | 9 +-
gui/tests/artifacts.js | 662 +++++++++++-------
gui/tests/data/search/searchpage.json | 188 +++--
gui/tests/env.js | 34 +-
nomad/config/defaults.yaml | 34 +-
nomad/datamodel/results.py | 239 ++++---
tests/states/search.py | 6 +-
11 files changed, 686 insertions(+), 532 deletions(-)
diff --git a/dependencies/parsers/electronic b/dependencies/parsers/electronic
index b3c3d74149..97e51b0606 160000
--- a/dependencies/parsers/electronic
+++ b/dependencies/parsers/electronic
@@ -1 +1 @@
-Subproject commit b3c3d7414918d69ddad9e1398133f6c60de541d8
+Subproject commit 97e51b06065db72782533c01a867d808cd6ec009
diff --git a/gui/src/components/search/FilterRegistry.js b/gui/src/components/search/FilterRegistry.js
index 49483abaed..92795100d5 100644
--- a/gui/src/components/search/FilterRegistry.js
+++ b/gui/src/components/search/FilterRegistry.js
@@ -477,32 +477,31 @@ registerFilter(
]
)
registerFilter(
- 'results.properties.catalytic.catalyst_characterization',
+ 'results.properties.catalytic.catalyst',
idCatalyst,
nestedQuantity,
[
- {name: 'method', ...termQuantity},
+ {name: 'characterization_methods', ...termQuantity},
{name: 'surface_area', ...numberHistogramQuantity, scale: '1/4'},
- {name: 'method_surface_area', ...termQuantity}
+ {name: 'catalyst_name', ...termQuantity},
+ {name: 'catalyst_type', ...termQuantity},
+ {name: 'preparation_method', ...termQuantity}
]
)
registerFilter(
- 'results.properties.catalytic.catalyst_synthesis',
+ 'results.properties.catalytic.reaction',
idCatalyst,
nestedQuantity,
[
- {name: 'catalyst_name', ...termQuantity},
- {name: 'catalyst_type', ...termQuantity},
- {name: 'preparation_method', ...termQuantity}
+ {name: 'name', ...termQuantity},
+ {name: 'type', ...termQuantity}
]
)
registerFilter(
- 'results.properties.catalytic.reaction',
+ 'results.properties.catalytic.reaction.reaction_conditions',
idCatalyst,
nestedQuantity,
[
- {name: 'name', ...termQuantity},
- {name: 'type', ...termQuantity},
{name: 'temperature', ...numberHistogramQuantity, scale: '1/4'},
{name: 'pressure', ...numberHistogramQuantity, scale: 'linear'},
{name: 'weight_hourly_space_velocity', ...numberHistogramQuantity, scale: '1/4'}
diff --git a/gui/src/components/search/menus/FilterSubMenuCatalystProperties.js b/gui/src/components/search/menus/FilterSubMenuCatalystProperties.js
index 32afc499d6..01ba2911f2 100755
--- a/gui/src/components/search/menus/FilterSubMenuCatalystProperties.js
+++ b/gui/src/components/search/menus/FilterSubMenuCatalystProperties.js
@@ -82,39 +82,34 @@ const FilterSubMenuCatalyst = React.memo(({
</InputGridItem>
<InputGridItem xs={12}>
<InputRange
- quantity="results.properties.catalytic.reaction.temperature"
+ quantity="results.properties.catalytic.reaction.reaction_conditions.temperature"
visible={visible}
/>
</InputGridItem>
<InputGridItem xs={12}>
<InputSection
- section="results.properties.catalytic.catalyst_synthesis"
+ section="results.properties.catalytic.catalyst"
disableHeader
visible={visible}
>
<InputField
- quantity="results.properties.catalytic.catalyst_synthesis.catalyst_type"
+ quantity="results.properties.catalytic.catalyst.catalyst_type"
visible={visible}
/>
<InputField
- quantity="results.properties.catalytic.catalyst_synthesis.preparation_method"
+ quantity="results.properties.catalytic.catalyst.preparation_method"
visible={visible}
/>
<InputField
- quantity="results.properties.catalytic.catalyst_synthesis.catalyst_name"
+ quantity="results.properties.catalytic.catalyst.catalyst_name"
visible={visible}
/>
- </InputSection>
- <InputSection
- section="results.properties.catalytic.catalyst_characterization"
- visible={visible}
- >
<InputField
- quantity="results.properties.catalytic.catalyst_characterization.method"
+ quantity="results.properties.catalytic.catalyst.characterization_methods"
visible={visible}
/>
<InputRange
- quantity="results.properties.catalytic.catalyst_characterization.surface_area"
+ quantity="results.properties.catalytic.catalyst.surface_area"
visible={visible}
/>
</InputSection>
diff --git a/gui/src/components/search/widgets/WidgetScatterPlot.spec.js b/gui/src/components/search/widgets/WidgetScatterPlot.spec.js
index df96c0adcb..ee7dce6f5a 100644
--- a/gui/src/components/search/widgets/WidgetScatterPlot.spec.js
+++ b/gui/src/components/search/widgets/WidgetScatterPlot.spec.js
@@ -47,7 +47,7 @@ jest.mock('../SearchContext', () => ({
electronic: {band_gap: [{value: 0}, {value: 1}]},
catalytic: {
reaction: {
- temperature: [0, 1, 2],
+ reaction_conditions: {temperature: [0, 1, 2]},
reactants: [
{name: 'CO2', conversion: [0, 1, 2]},
{name: 'NO2', conversion: [3, 4, 5]}
@@ -66,7 +66,7 @@ jest.mock('../SearchContext', () => ({
electronic: {band_gap: [{value: 0}, {value: 1}]},
catalytic: {
reaction: {
- temperature: [0, 1, 2],
+ reaction_conditions: {temperature: [0, 1, 2]},
reactants: [
{name: 'H2O', conversion: [0, 1, 2]},
{name: 'O2', conversion: [3, 4, 5]}
@@ -91,7 +91,7 @@ describe('test different combinations of x/y/color produced with JMESPath', () =
['slicing', 'results.properties.electronic.band_gap[1:2].value', 'results.properties.electronic.band_gap[1:2].value', 'results.properties.electronic.band_gap[1:2].value'],
['function', 'min(results.properties.electronic.band_gap[*].value)', 'min(results.properties.electronic.band_gap[*].value)', 'min(results.properties.electronic.band_gap[*].value)'],
['filter projection', "results.material.topology[?label=='original'].cell.a", "results.material.topology[?label=='original'].cell.a", "results.material.topology[?label=='original'].cell.a"],
- ['1D array vs 2D array vs 1D color', 'results.properties.catalytic.reaction.temperature', 'results.properties.catalytic.reaction.reactants[*].conversion', 'results.properties.catalytic.reaction.reactants[*].name']
+ ['1D array vs 2D array vs 1D color', 'results.properties.catalytic.reaction.reaction_conditions.temperature', 'results.properties.catalytic.reaction.reactants[*].conversion', 'results.properties.catalytic.reaction.reactants[*].name']
])('%s', async (name, x, y, color) => {
const config = {
id: '0',
diff --git a/gui/src/components/visualization/CatalystSample.js b/gui/src/components/visualization/CatalystSample.js
index 9ffdc39b1e..d8210e9ba8 100755
--- a/gui/src/components/visualization/CatalystSample.js
+++ b/gui/src/components/visualization/CatalystSample.js
@@ -25,8 +25,7 @@ import Placeholder from './Placeholder'
* Shows a summary of catalyst properties.
*/
const CatalystSample = React.memo(({data}) => {
- const prefix = 'results.properties.catalytic.catalyst_characterization'
- const prefix1 = 'results.properties.catalytic.catalyst_synthesis'
+ const prefix = 'results.properties.catalytic.catalyst'
const prefix2 = 'results.properties.catalytic.reaction'
return data !== false
? data
@@ -34,12 +33,12 @@ const CatalystSample = React.memo(({data}) => {
<QuantityRow>
<QuantityCell value={data?.catalyst_name} quantity={`${prefix}.catalyst_name`}/>
<QuantityCell value={data?.surface_area} quantity={`${prefix}.surface_area`}/>
- <QuantityCell value={data?.catalyst_type} quantity={`${prefix1}.catalyst_type`}/>
- <QuantityCell value={data?.preparation_method} quantity={`${prefix1}.preparation_method`}/>
+ <QuantityCell value={data?.catalyst_type} quantity={`${prefix}.catalyst_type`}/>
+ <QuantityCell value={data?.preparation_method} quantity={`${prefix}.preparation_method`}/>
</QuantityRow>
<QuantityRow>
<QuantityCell value={data?.name} quantity={`${prefix2}.name`}/>
- <QuantityCell value={data?.temperature} quantity={`${prefix2}.temperature`}/>
+ <QuantityCell value={data?.temperature} quantity={`${prefix2}.reaction_conditions.temperature`}/>
<QuantityCell value={data?.reactants.name} quantity={`${prefix2}.reactants.name`}/>
<QuantityCell value={data?.reactants.conversion} quantity={`${prefix2}.reactants.conversion`}/>
<QuantityCell value={data?.products.name} quantity={`${prefix2}.products.name`}/>
diff --git a/gui/tests/artifacts.js b/gui/tests/artifacts.js
index fa60710fb3..b0f6b3558f 100644
--- a/gui/tests/artifacts.js
+++ b/gui/tests/artifacts.js
@@ -4770,109 +4770,6 @@ window.nomadArtifacts = {
"repeats": false,
"suggestion": true
},
- "results.properties.catalytic.reaction.weight_hourly_space_velocity": {
- "name": "weight_hourly_space_velocity",
- "description": "The weight hourly space velocity in 1/time (gas flow per catalyst mass).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "unit": "milliliter / gram / second",
- "shape": [
- "*"
- ],
- "aggregatable": false,
- "dynamic": false,
- "repeats": false
- },
- "results.properties.catalytic.reaction.gas_hourly_space_velocity": {
- "name": "gas_hourly_space_velocity",
- "description": "The gas hourly space velocity in 1/time (gas flow per catalyst volume).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "unit": "1 / second",
- "shape": [
- "*"
- ],
- "aggregatable": false,
- "dynamic": false,
- "repeats": false
- },
- "results.properties.catalytic.reaction.flow_rate": {
- "name": "flow_rate",
- "description": "The volumetric gas flow in volume per time.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "unit": "meter ** 3 / second",
- "shape": [
- "*"
- ],
- "aggregatable": false,
- "dynamic": false,
- "repeats": false
- },
- "results.properties.catalytic.reaction.temperature": {
- "name": "temperature",
- "description": "The reaction temperature(s) in the catalytic reactor during a chemical reaction.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "unit": "kelvin",
- "shape": [
- "*"
- ],
- "aggregatable": false,
- "dynamic": false,
- "repeats": false
- },
- "results.properties.catalytic.reaction.time_on_stream": {
- "name": "time_on_stream",
- "description": "The time on stream of the catalyst in the catalytic reaction.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "unit": "second",
- "shape": [
- "*"
- ],
- "aggregatable": false,
- "dynamic": false,
- "repeats": false
- },
- "results.properties.catalytic.reaction.total_time_on_stream": {
- "name": "total_time_on_stream",
- "description": "The total time on stream of the catalyst in the catalytic test reaction.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "unit": "second",
- "shape": [],
- "aggregatable": false,
- "dynamic": false,
- "repeats": false
- },
- "results.properties.catalytic.reaction.pressure": {
- "name": "pressure",
- "description": "The pressure during the catalytic test reaction.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "unit": "pascal",
- "shape": [
- "*"
- ],
- "aggregatable": false,
- "dynamic": false,
- "repeats": false
- },
"results.properties.catalytic.reaction.reactants.name": {
"name": "name",
"description": "IUPAC name of the reagent.",
@@ -5013,7 +4910,7 @@ window.nomadArtifacts = {
},
"results.properties.catalytic.reaction.rates.reaction_rate": {
"name": "reaction_rate",
- "description": "The rate of the number of reactant or product molecules converted/produced, per mass of total catalyst, per time.",
+ "description": "The rate of the number of reactant or product molecules converted/produced,\nper mass of total catalyst, per time.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -5026,7 +4923,7 @@ window.nomadArtifacts = {
},
"results.properties.catalytic.reaction.rates.specific_mass_rate": {
"name": "specific_mass_rate",
- "description": "The specific rate of the reactant, per mass of active catalyst component (e.g. metal).",
+ "description": "The specific rate of the reactant, per mass of active catalyst component\n(e.g. metal).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -5050,20 +4947,166 @@ window.nomadArtifacts = {
"dynamic": false,
"repeats": true
},
- "results.properties.catalytic.reaction.rates.turn_over_frequency": {
- "name": "turn_over_frequency",
- "description": "The turn over frequency, calculated from mol of reactant or product per number of sites over time.",
+ "results.properties.catalytic.reaction.rates.turnover_frequency": {
+ "name": "turnover_frequency",
+ "description": "The turnover frequency, calculated from mol of reactant or product per\nnumber of sites over time.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "1 / second",
+ "shape": [],
+ "aggregatable": false,
+ "dynamic": false,
+ "repeats": true
+ },
+ "results.properties.catalytic.reaction.reaction_conditions.temperature": {
+ "name": "temperature",
+ "description": "The reaction temperature(s) in the catalytic reactor during a chemical reaction.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "kelvin",
+ "shape": [
+ "*"
+ ],
+ "aggregatable": false,
+ "dynamic": false,
+ "repeats": false
+ },
+ "results.properties.catalytic.reaction.reaction_conditions.pressure": {
+ "name": "pressure",
+ "description": "The pressure during the catalytic test reaction.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "pascal",
+ "shape": [
+ "*"
+ ],
+ "aggregatable": false,
+ "dynamic": false,
+ "repeats": false
+ },
+ "results.properties.catalytic.reaction.reaction_conditions.weight_hourly_space_velocity": {
+ "name": "weight_hourly_space_velocity",
+ "description": "The weight hourly space velocity in 1/time (gas flow per catalyst mass).",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "milliliter / gram / second",
+ "shape": [
+ "*"
+ ],
+ "aggregatable": false,
+ "dynamic": false,
+ "repeats": false
+ },
+ "results.properties.catalytic.reaction.reaction_conditions.gas_hourly_space_velocity": {
+ "name": "gas_hourly_space_velocity",
+ "description": "The gas hourly space velocity in 1/time (gas flow per catalyst volume).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"unit": "1 / second",
+ "shape": [
+ "*"
+ ],
+ "aggregatable": false,
+ "dynamic": false,
+ "repeats": false
+ },
+ "results.properties.catalytic.reaction.reaction_conditions.flow_rate": {
+ "name": "flow_rate",
+ "description": "The volumetric gas flow in volume per time.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "meter ** 3 / second",
+ "shape": [
+ "*"
+ ],
+ "aggregatable": false,
+ "dynamic": false,
+ "repeats": false
+ },
+ "results.properties.catalytic.reaction.reaction_conditions.time_on_stream": {
+ "name": "time_on_stream",
+ "description": "The time on stream of the catalyst in the catalytic reaction.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "second",
+ "shape": [
+ "*"
+ ],
+ "aggregatable": false,
+ "dynamic": false,
+ "repeats": false
+ },
+ "results.properties.catalytic.reaction.reaction_mechanism.initial_states": {
+ "name": "initial_states",
+ "description": "The names of reactants of the reaction or elementary step.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": [
+ "*"
+ ],
+ "aggregatable": true,
+ "dynamic": false,
+ "repeats": true,
+ "suggestion": true
+ },
+ "results.properties.catalytic.reaction.reaction_mechanism.final_states": {
+ "name": "final_states",
+ "description": "The names of products of the reaction or elementary step.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": [
+ "*"
+ ],
+ "aggregatable": true,
+ "dynamic": false,
+ "repeats": true,
+ "suggestion": true
+ },
+ "results.properties.catalytic.reaction.reaction_mechanism.reaction_enthalpy": {
+ "name": "reaction_enthalpy",
+ "description": "The reaction enthalpy of the reaction or reaction step.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "joule",
"shape": [],
"aggregatable": false,
"dynamic": false,
"repeats": true
},
- "results.properties.catalytic.catalyst_synthesis.catalyst_name": {
+ "results.properties.catalytic.reaction.reaction_mechanism.activation_energy": {
+ "name": "activation_energy",
+ "description": "The (apparent) activation energy of the catalyzed reaction or reaction step.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "joule",
+ "shape": [],
+ "aggregatable": false,
+ "dynamic": false,
+ "repeats": true
+ },
+ "results.properties.catalytic.catalyst.catalyst_name": {
"name": "catalyst_name",
"description": "Custom name of catalyst.",
"type": {
@@ -5076,9 +5119,9 @@ window.nomadArtifacts = {
"repeats": false,
"suggestion": true
},
- "results.properties.catalytic.catalyst_synthesis.preparation_method": {
+ "results.properties.catalytic.catalyst.preparation_method": {
"name": "preparation_method",
- "description": "The main preparation method of the sample.",
+ "description": "The main preparation method of the catalyst sample.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -5089,22 +5132,24 @@ window.nomadArtifacts = {
"repeats": false,
"suggestion": true
},
- "results.properties.catalytic.catalyst_synthesis.catalyst_type": {
+ "results.properties.catalytic.catalyst.catalyst_type": {
"name": "catalyst_type",
- "description": "The type of catalyst, wether metal or oxide, ...",
+ "description": "The type of catalyst, wether metal or oxide, model, bulk, supported, ect.\nMultiple values can apply.",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": [],
+ "shape": [
+ "*"
+ ],
"aggregatable": true,
"dynamic": false,
"repeats": false,
"suggestion": true
},
- "results.properties.catalytic.catalyst_characterization.method": {
- "name": "method",
- "description": "A method used to characterize the catalyst.",
+ "results.properties.catalytic.catalyst.characterization_methods": {
+ "name": "characterization_methods",
+ "description": "A list of methods used to characterize the catalyst sample.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -5117,7 +5162,7 @@ window.nomadArtifacts = {
"repeats": false,
"suggestion": true
},
- "results.properties.catalytic.catalyst_characterization.surface_area": {
+ "results.properties.catalytic.catalyst.surface_area": {
"name": "surface_area",
"description": "The surface area per catalyst mass.",
"type": {
@@ -5130,19 +5175,6 @@ window.nomadArtifacts = {
"dynamic": false,
"repeats": false
},
- "results.properties.catalytic.catalyst_characterization.method_surface_area": {
- "name": "method_surface_area",
- "description": "The method with which the surface area per catalyst mass was determined, e.g. BET.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": [],
- "aggregatable": true,
- "dynamic": false,
- "repeats": false,
- "suggestion": true
- },
"results.properties.mechanical.energy_volume_curve.type": {
"name": "type",
"type": {
@@ -6016,13 +6048,13 @@ window.nomadArtifacts = {
},
"results.properties.catalytic": {
"name": "catalytic",
- "description": "\n Properties of Heterogeneous Catalysts.\n ",
+ "description": "\n Properties relating to catalysis.\n ",
"nested": false,
"repeats": false
},
"results.properties.catalytic.reaction": {
"name": "reaction",
- "description": "\n Properties of a catalytic test reaction.\n ",
+ "description": "\n A collection of specifications and properties of a full catalytic reaction.\n This may include reaction conditions, results and mechanistic aspects of a reaction.\n ",
"nested": false,
"repeats": false
},
@@ -6040,18 +6072,24 @@ window.nomadArtifacts = {
},
"results.properties.catalytic.reaction.rates": {
"name": "rates",
- "description": "\n The rate of a catalytic test reaction.\n ",
+ "description": "\n Section bundling multiple representations of catalytic reaction rates.\n ",
"nested": true,
"repeats": true
},
- "results.properties.catalytic.catalyst_synthesis": {
- "name": "catalyst_synthesis",
- "description": "\n Synthesis of a heterogeneous catalyst.\n ",
+ "results.properties.catalytic.reaction.reaction_conditions": {
+ "name": "reaction_conditions",
+ "description": "\n Conditions under which a catalytic test reaction was performed.\n ",
"nested": false,
"repeats": false
},
- "results.properties.catalytic.catalyst_characterization": {
- "name": "catalyst_characterization",
+ "results.properties.catalytic.reaction.reaction_mechanism": {
+ "name": "reaction_mechanism",
+ "description": "\n Properties of single steps of a catalytic reaction mechanism.\n ",
+ "nested": false,
+ "repeats": true
+ },
+ "results.properties.catalytic.catalyst": {
+ "name": "catalyst",
"description": "\n Properties of a heterogeneous catalyst.\n ",
"nested": false,
"repeats": false
@@ -38544,7 +38582,10 @@ window.nomadArtifacts = {
"m_parent_index": 72,
"m_parent_sub_section": "section_definitions",
"name": "Rate",
- "description": "\n The rate of a catalytic test reaction.\n ",
+ "description": "\n Section bundling multiple representations of catalytic reaction rates.\n ",
+ "links": [
+ "https://w3id.org/nfdi4cat/voc4cat_0007024"
+ ],
"more": {
"label_quantity": "name"
},
@@ -38577,7 +38618,7 @@ window.nomadArtifacts = {
]
},
"name": "reaction_rate",
- "description": "The rate of the number of reactant or product molecules converted/produced, per mass of total catalyst, per time.",
+ "description": "The rate of the number of reactant or product molecules converted/produced,\nper mass of total catalyst, per time.",
"links": [
"https://w3id.org/nfdi4cat/voc4cat_0007024"
],
@@ -38598,7 +38639,7 @@ window.nomadArtifacts = {
]
},
"name": "specific_mass_rate",
- "description": "The specific rate of the reactant, per mass of active catalyst component (e.g. metal).",
+ "description": "The specific rate of the reactant, per mass of active catalyst component\n(e.g. metal).",
"links": [
"https://w3id.org/nfdi4cat/voc4cat_0007025"
],
@@ -38635,7 +38676,10 @@ window.nomadArtifacts = {
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "rate",
- "description": "The rate calculated from the mass of reactant or product converted/produced, per total catalyst mass per time.",
+ "description": "The rate calculated from the mass of reactant or product converted/produced,\nper total catalyst mass per time.",
+ "links": [
+ "https://w3id.org/nfdi4cat/voc4cat_0007024"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -38651,11 +38695,11 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.rates.turn_over_frequency"
+ "results.properties.catalytic.reaction.rates.turnover_frequency"
]
},
- "name": "turn_over_frequency",
- "description": "The turn over frequency, calculated from mol of reactant or product per number of sites over time.",
+ "name": "turnover_frequency",
+ "description": "The turnover frequency, calculated from mol of reactant or product per\nnumber of sites over time.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -38669,8 +38713,8 @@ window.nomadArtifacts = {
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 73,
"m_parent_sub_section": "section_definitions",
- "name": "Reaction",
- "description": "\n Properties of a catalytic test reaction.\n ",
+ "name": "ReactionConditions",
+ "description": "\n Conditions under which a catalytic test reaction was performed.\n ",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -38678,20 +38722,22 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.name",
- "results.properties.catalytic.reaction.name__suggestion"
+ "results.properties.catalytic.reaction.reaction_conditions.temperature"
]
},
- "name": "name",
- "description": "Name of the catalytic test reaction.",
+ "name": "temperature",
+ "description": "The reaction temperature(s) in the catalytic reactor during a chemical reaction.",
"links": [
- "https://w3id.org/nfdi4cat/voc4cat_0007009"
+ "https://w3id.org/nfdi4cat/voc4cat_0007032"
],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "*"
+ ],
+ "unit": "kelvin"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -38699,20 +38745,22 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.type",
- "results.properties.catalytic.reaction.type__suggestion"
+ "results.properties.catalytic.reaction.reaction_conditions.pressure"
]
},
- "name": "type",
- "description": "Classification of the catalytic test reaction such as Oxidation, Hydrogenation,\nIsomerization, Coupling...",
+ "name": "pressure",
+ "description": "The pressure during the catalytic test reaction.",
"links": [
- "https://w3id.org/nfdi4cat/voc4cat_0007010"
+ "https://w3id.org/nfdi4cat/voc4cat_0000118"
],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "*"
+ ],
+ "unit": "pascal"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -38720,7 +38768,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.weight_hourly_space_velocity"
+ "results.properties.catalytic.reaction.reaction_conditions.weight_hourly_space_velocity"
]
},
"name": "weight_hourly_space_velocity",
@@ -38740,7 +38788,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.gas_hourly_space_velocity"
+ "results.properties.catalytic.reaction.reaction_conditions.gas_hourly_space_velocity"
]
},
"name": "gas_hourly_space_velocity",
@@ -38763,7 +38811,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.flow_rate"
+ "results.properties.catalytic.reaction.reaction_conditions.flow_rate"
]
},
"name": "flow_rate",
@@ -38786,14 +38834,11 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.temperature"
+ "results.properties.catalytic.reaction.reaction_conditions.time_on_stream"
]
},
- "name": "temperature",
- "description": "The reaction temperature(s) in the catalytic reactor during a chemical reaction.",
- "links": [
- "https://w3id.org/nfdi4cat/voc4cat_0007032"
- ],
+ "name": "time_on_stream",
+ "description": "The time on stream of the catalyst in the catalytic reaction.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -38801,65 +38846,146 @@ window.nomadArtifacts = {
"shape": [
"*"
],
- "unit": "kelvin"
+ "unit": "second"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 74,
+ "m_parent_sub_section": "section_definitions",
+ "name": "ReactionStep",
+ "description": "\n Properties of single steps of a catalytic reaction mechanism.\n ",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "m_annotations": {
+ "elasticsearch": [
+ "results.properties.catalytic.reaction.reaction_mechanism.initial_states",
+ "results.properties.catalytic.reaction.reaction_mechanism.initial_states__suggestion"
+ ]
+ },
+ "name": "initial_states",
+ "description": "The names of reactants of the reaction or elementary step.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": [
+ "*"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.time_on_stream"
+ "results.properties.catalytic.reaction.reaction_mechanism.final_states",
+ "results.properties.catalytic.reaction.reaction_mechanism.final_states__suggestion"
]
},
- "name": "time_on_stream",
- "description": "The time on stream of the catalyst in the catalytic reaction.",
+ "name": "final_states",
+ "description": "The names of products of the reaction or elementary step.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": [
"*"
- ],
- "unit": "second"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.total_time_on_stream"
+ "results.properties.catalytic.reaction.reaction_mechanism.reaction_enthalpy"
]
},
- "name": "total_time_on_stream",
- "description": "The total time on stream of the catalyst in the catalytic test reaction.",
+ "name": "reaction_enthalpy",
+ "description": "The reaction enthalpy of the reaction or reaction step.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "second"
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.reaction.pressure"
+ "results.properties.catalytic.reaction.reaction_mechanism.activation_energy"
]
},
- "name": "pressure",
- "description": "The pressure during the catalytic test reaction.",
+ "name": "activation_energy",
+ "description": "The (apparent) activation energy of the catalyzed reaction or reaction step.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "*"
+ "shape": [],
+ "unit": "joule"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 75,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Reaction",
+ "description": "\n A collection of specifications and properties of a full catalytic reaction.\n This may include reaction conditions, results and mechanistic aspects of a reaction.\n ",
+ "links": [
+ "https://w3id.org/nfdi4cat/voc4cat_0005007"
+ ],
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "m_annotations": {
+ "elasticsearch": [
+ "results.properties.catalytic.reaction.name",
+ "results.properties.catalytic.reaction.name__suggestion"
+ ]
+ },
+ "name": "name",
+ "description": "Name of the catalytic test reaction.",
+ "links": [
+ "https://w3id.org/nfdi4cat/voc4cat_0007009"
],
- "unit": "pascal"
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "m_annotations": {
+ "elasticsearch": [
+ "results.properties.catalytic.reaction.type",
+ "results.properties.catalytic.reaction.type__suggestion"
+ ]
+ },
+ "name": "type",
+ "description": "Classification of the catalytic test reaction such as Oxidation, Hydrogenation,\nIsomerization, Coupling...",
+ "links": [
+ "https://w3id.org/nfdi4cat/voc4cat_0007010"
+ ],
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
],
"sub_sections": [
@@ -38901,15 +39027,41 @@ window.nomadArtifacts = {
"name": "rates",
"sub_section": "/packages/12/section_definitions/72",
"repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "m_annotations": {
+ "elasticsearch": [
+ "reaction_conditions"
+ ]
+ },
+ "name": "reaction_conditions",
+ "sub_section": "/packages/12/section_definitions/73",
+ "repeats": false
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "m_annotations": {
+ "elasticsearch": [
+ "reaction_mechanism"
+ ]
+ },
+ "name": "reaction_mechanism",
+ "sub_section": "/packages/12/section_definitions/74",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 74,
+ "m_parent_index": 76,
"m_parent_sub_section": "section_definitions",
- "name": "CatalystSynthesis",
- "description": "\n Synthesis of a heterogeneous catalyst.\n ",
+ "name": "Catalyst",
+ "description": "\n Properties of a heterogeneous catalyst.\n ",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -38917,8 +39069,8 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.catalyst_synthesis.catalyst_name",
- "results.properties.catalytic.catalyst_synthesis.catalyst_name__suggestion"
+ "results.properties.catalytic.catalyst.catalyst_name",
+ "results.properties.catalytic.catalyst.catalyst_name__suggestion"
]
},
"name": "catalyst_name",
@@ -38935,12 +39087,12 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.catalyst_synthesis.preparation_method",
- "results.properties.catalytic.catalyst_synthesis.preparation_method__suggestion"
+ "results.properties.catalytic.catalyst.preparation_method",
+ "results.properties.catalytic.catalyst.preparation_method__suggestion"
]
},
"name": "preparation_method",
- "description": "The main preparation method of the sample.",
+ "description": "The main preparation method of the catalyst sample.",
"links": [
"https://w3id.org/nfdi4cat/voc4cat_0007016"
],
@@ -38956,12 +39108,12 @@ window.nomadArtifacts = {
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.catalyst_synthesis.catalyst_type",
- "results.properties.catalytic.catalyst_synthesis.catalyst_type__suggestion"
+ "results.properties.catalytic.catalyst.catalyst_type",
+ "results.properties.catalytic.catalyst.catalyst_type__suggestion"
]
},
"name": "catalyst_type",
- "description": "The type of catalyst, wether metal or oxide, ...",
+ "description": "The type of catalyst, wether metal or oxide, model, bulk, supported, ect.\nMultiple values can apply.",
"links": [
"https://w3id.org/nfdi4cat/voc4cat_0007014"
],
@@ -38969,29 +39121,25 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 75,
- "m_parent_sub_section": "section_definitions",
- "name": "CatalystCharacterization",
- "description": "\n Properties of a heterogeneous catalyst.\n ",
- "quantities": [
+ "shape": [
+ "*"
+ ]
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.catalyst_characterization.method",
- "results.properties.catalytic.catalyst_characterization.method__suggestion"
+ "results.properties.catalytic.catalyst.characterization_methods",
+ "results.properties.catalytic.catalyst.characterization_methods__suggestion"
]
},
- "name": "method",
- "description": "A method used to characterize the catalyst.",
+ "name": "characterization_methods",
+ "description": "A list of methods used to characterize the catalyst sample.",
+ "links": [
+ "https://w3id.org/nfdi4cat/voc4cat_0000066"
+ ],
"type": {
"type_kind": "python",
"type_data": "str"
@@ -39002,11 +39150,11 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
"m_annotations": {
"elasticsearch": [
- "results.properties.catalytic.catalyst_characterization.surface_area"
+ "results.properties.catalytic.catalyst.surface_area"
]
},
"name": "surface_area",
@@ -39020,63 +39168,37 @@ window.nomadArtifacts = {
},
"shape": [],
"unit": "meter ** 2 / gram"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.catalytic.catalyst_characterization.method_surface_area",
- "results.properties.catalytic.catalyst_characterization.method_surface_area__suggestion"
- ]
- },
- "name": "method_surface_area",
- "description": "The method with which the surface area per catalyst mass was determined, e.g. BET.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 76,
+ "m_parent_index": 77,
"m_parent_sub_section": "section_definitions",
"name": "CatalyticProperties",
- "description": "\n Properties of Heterogeneous Catalysts.\n ",
+ "description": "\n Properties relating to catalysis.\n ",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "reaction",
- "sub_section": "/packages/12/section_definitions/73",
+ "sub_section": "/packages/12/section_definitions/75",
"repeats": false
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "catalyst_synthesis",
- "sub_section": "/packages/12/section_definitions/74",
- "repeats": false
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "catalyst_characterization",
- "sub_section": "/packages/12/section_definitions/75",
+ "name": "catalyst",
+ "sub_section": "/packages/12/section_definitions/76",
"repeats": false
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 77,
+ "m_parent_index": 78,
"m_parent_sub_section": "section_definitions",
"name": "EELSInstrument",
"description": "\n Base class for an EELS instrument.\n ",
@@ -39220,7 +39342,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 78,
+ "m_parent_index": 79,
"m_parent_sub_section": "section_definitions",
"name": "EELSMethodology",
"description": "\n Base class for the EELS methodology.\n ",
@@ -39297,7 +39419,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 79,
+ "m_parent_index": 80,
"m_parent_sub_section": "section_definitions",
"name": "SpectraProvenance",
"description": "\n Contains provenance information (mainly the methodology section) for spectra properties\n derived from an experiment or a calculation.\n ",
@@ -39310,7 +39432,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "eels",
- "sub_section": "/packages/12/section_definitions/78"
+ "sub_section": "/packages/12/section_definitions/79"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -39324,7 +39446,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 80,
+ "m_parent_index": 81,
"m_parent_sub_section": "section_definitions",
"name": "Spectra",
"description": "\n Base class for Spectra calculation information as obtained from an experiment or a computation.\n ",
@@ -39433,13 +39555,13 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "provenance",
- "sub_section": "/packages/12/section_definitions/79"
+ "sub_section": "/packages/12/section_definitions/80"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 81,
+ "m_parent_index": 82,
"m_parent_sub_section": "section_definitions",
"name": "SpectroscopicProperties",
"description": "\n Spectroscopic properties.\n ",
@@ -39454,14 +39576,14 @@ window.nomadArtifacts = {
]
},
"name": "spectra",
- "sub_section": "/packages/12/section_definitions/80",
+ "sub_section": "/packages/12/section_definitions/81",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 82,
+ "m_parent_index": 83,
"m_parent_sub_section": "section_definitions",
"name": "Properties",
"description": "\n Contains the physical properties that have been calculated or used in\n this entry.\n ",
@@ -39566,7 +39688,7 @@ window.nomadArtifacts = {
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
"name": "catalytic",
- "sub_section": "/packages/12/section_definitions/76",
+ "sub_section": "/packages/12/section_definitions/77",
"repeats": false
},
{
@@ -39590,7 +39712,7 @@ window.nomadArtifacts = {
"m_parent_index": 10,
"m_parent_sub_section": "sub_sections",
"name": "spectroscopic",
- "sub_section": "/packages/12/section_definitions/81",
+ "sub_section": "/packages/12/section_definitions/82",
"repeats": false
},
{
@@ -39605,7 +39727,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 83,
+ "m_parent_index": 84,
"m_parent_sub_section": "section_definitions",
"name": "ELN",
"quantities": [
@@ -39747,7 +39869,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 84,
+ "m_parent_index": 85,
"m_parent_sub_section": "section_definitions",
"name": "Results",
"description": "\n Contains a summary of the entry contents.\n ",
@@ -39773,7 +39895,7 @@ window.nomadArtifacts = {
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "properties",
- "sub_section": "/packages/12/section_definitions/82",
+ "sub_section": "/packages/12/section_definitions/83",
"repeats": false
},
{
@@ -39781,7 +39903,7 @@ window.nomadArtifacts = {
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
"name": "eln",
- "sub_section": "/packages/12/section_definitions/83",
+ "sub_section": "/packages/12/section_definitions/84",
"repeats": false
}
]
@@ -45779,7 +45901,7 @@ window.nomadArtifacts = {
"categories": [
"/packages/27/category_definitions/0"
],
- "sub_section": "/packages/12/section_definitions/84"
+ "sub_section": "/packages/12/section_definitions/85"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
diff --git a/gui/tests/data/search/searchpage.json b/gui/tests/data/search/searchpage.json
index 0653d13bca..d5a25c4ce2 100644
--- a/gui/tests/data/search/searchpage.json
+++ b/gui/tests/data/search/searchpage.json
@@ -193,11 +193,9 @@
"properties": {
"available_properties": [],
"catalytic": {
- "catalyst_characterization": {
+ "catalyst": {
"surface_area": 65.56,
- "method_surface_area": "BET"
- },
- "catalyst_synthesis": {
+ "characterization_methods": "BET",
"preparation_method": "hydrothermal",
"catalyst_type": "bulk catalyst"
}
@@ -1222,11 +1220,9 @@
"properties": {
"available_properties": [],
"catalytic": {
- "catalyst_characterization": {
+ "catalyst": {
"surface_area": 65.56,
- "method_surface_area": "BET"
- },
- "catalyst_synthesis": {
+ "characterization_methods": "BET",
"preparation_method": "hydrothermal",
"catalyst_type": "bulk catalyst"
}
@@ -3917,54 +3913,54 @@
"quantity": "results.properties.catalytic.reaction.products.gas_concentration_out"
}
},
- "results.properties.catalytic.reaction.temperature:default_histogram": {
+ "results.properties.catalytic.reaction.reaction_conditions.temperature:default_histogram": {
"histogram": {
"exclude_from_search": true,
"update": true,
"type": "histogram",
"buckets": 30,
"changed": true,
- "quantity": "results.properties.catalytic.reaction.temperature"
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.temperature"
}
},
- "results.properties.catalytic.catalyst_synthesis.catalyst_type:scroll": {
+ "results.properties.catalytic.catalyst.catalyst_type:scroll": {
"terms": {
"exclude_from_search": true,
"update": true,
"size": 5,
"type": "terms",
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_synthesis.catalyst_type"
+ "quantity": "results.properties.catalytic.catalyst.catalyst_type"
}
},
- "results.properties.catalytic.catalyst_synthesis.preparation_method:scroll": {
+ "results.properties.catalytic.catalyst.preparation_method:scroll": {
"terms": {
"exclude_from_search": false,
"update": true,
"size": 5,
"type": "terms",
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_synthesis.preparation_method"
+ "quantity": "results.properties.catalytic.catalyst.preparation_method"
}
},
- "results.properties.catalytic.catalyst_characterization.method:scroll": {
+ "results.properties.catalytic.catalyst.characterization_methods:scroll": {
"terms": {
"exclude_from_search": true,
"update": true,
"size": 5,
"type": "terms",
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_characterization.method"
+ "quantity": "results.properties.catalytic.catalyst.characterization_methods"
}
},
- "results.properties.catalytic.catalyst_characterization.surface_area:default_histogram": {
+ "results.properties.catalytic.catalyst.surface_area:default_histogram": {
"histogram": {
"exclude_from_search": true,
"update": true,
"type": "histogram",
"buckets": 30,
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_characterization.surface_area"
+ "quantity": "results.properties.catalytic.catalyst.surface_area"
}
}
},
@@ -4070,18 +4066,18 @@
"data": []
}
},
- "results.properties.catalytic.reaction.temperature:default_histogram": {
+ "results.properties.catalytic.reaction.reaction_conditions.temperature:default_histogram": {
"histogram": {
- "quantity": "results.properties.catalytic.reaction.temperature",
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.temperature",
"exclude_from_search": true,
"metrics": [],
"buckets": 30,
"data": []
}
},
- "results.properties.catalytic.catalyst_synthesis.catalyst_type:scroll": {
+ "results.properties.catalytic.catalyst.catalyst_type:scroll": {
"terms": {
- "quantity": "results.properties.catalytic.catalyst_synthesis.catalyst_type",
+ "quantity": "results.properties.catalytic.catalyst.catalyst_type",
"exclude_from_search": true,
"metrics": [],
"size": 5,
@@ -4094,9 +4090,9 @@
]
}
},
- "results.properties.catalytic.catalyst_synthesis.preparation_method:scroll": {
+ "results.properties.catalytic.catalyst.preparation_method:scroll": {
"terms": {
- "quantity": "results.properties.catalytic.catalyst_synthesis.preparation_method",
+ "quantity": "results.properties.catalytic.catalyst.preparation_method",
"exclude_from_search": false,
"metrics": [],
"size": 5,
@@ -4109,18 +4105,18 @@
]
}
},
- "results.properties.catalytic.catalyst_characterization.method:scroll": {
+ "results.properties.catalytic.catalyst.characterization_method:scroll": {
"terms": {
- "quantity": "results.properties.catalytic.catalyst_characterization.method",
+ "quantity": "results.properties.catalytic.catalyst.characterization_method",
"exclude_from_search": true,
"metrics": [],
"size": 5,
"data": []
}
},
- "results.properties.catalytic.catalyst_characterization.surface_area:default_histogram": {
+ "results.properties.catalytic.catalyst.surface_area:default_histogram": {
"histogram": {
- "quantity": "results.properties.catalytic.catalyst_characterization.surface_area",
+ "quantity": "results.properties.catalytic.catalyst.surface_area",
"exclude_from_search": true,
"metrics": [],
"buckets": 30,
@@ -13432,11 +13428,9 @@
"properties": {
"available_properties": [],
"catalytic": {
- "catalyst_characterization": {
+ "catalyst": {
"surface_area": 65.56,
- "method_surface_area": "BET"
- },
- "catalyst_synthesis": {
+ "characterization_methods": "BET",
"preparation_method": "hydrothermal",
"catalyst_type": "bulk catalyst"
}
@@ -13512,11 +13506,9 @@
"properties": {
"available_properties": [],
"catalytic": {
- "catalyst_characterization": {
+ "catalyst": {
"surface_area": 65.56,
- "method_surface_area": "BET"
- },
- "catalyst_synthesis": {
+ "characterization_methods": "BET",
"preparation_method": "hydrothermal",
"catalyst_type": "bulk catalyst"
}
@@ -13599,44 +13591,44 @@
"quantity": "results.properties.catalytic.reaction.products.name"
}
},
- "results.properties.catalytic.catalyst_synthesis.preparation_method:4": {
+ "results.properties.catalytic.catalyst.preparation_method:4": {
"terms": {
"exclude_from_search": false,
"update": true,
"size": 14,
"type": "terms",
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_synthesis.preparation_method"
+ "quantity": "results.properties.catalytic.catalyst.preparation_method"
}
},
- "results.properties.catalytic.catalyst_synthesis.catalyst_type:5": {
+ "results.properties.catalytic.catalyst.catalyst_type:5": {
"terms": {
"exclude_from_search": true,
"update": true,
"size": 14,
"type": "terms",
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_synthesis.catalyst_type"
+ "quantity": "results.properties.catalytic.catalyst.catalyst_type"
}
},
- "results.properties.catalytic.reaction.temperature:6_histogram": {
+ "results.properties.catalytic.reaction.reaction_conditions.temperature:6_histogram": {
"histogram": {
"exclude_from_search": true,
"update": true,
"type": "histogram",
"buckets": 30,
"changed": true,
- "quantity": "results.properties.catalytic.reaction.temperature"
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.temperature"
}
},
- "results.properties.catalytic.reaction.weight_hourly_space_velocity:7_histogram": {
+ "results.properties.catalytic.reaction.reaction_conditions.weight_hourly_space_velocity:7_histogram": {
"histogram": {
"exclude_from_search": true,
"update": true,
"type": "histogram",
"buckets": 30,
"changed": true,
- "quantity": "results.properties.catalytic.reaction.weight_hourly_space_velocity"
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.weight_hourly_space_velocity"
}
},
"results.properties.catalytic.reaction.reactants.gas_concentration_in:8_histogram": {
@@ -13649,34 +13641,34 @@
"quantity": "results.properties.catalytic.reaction.reactants.gas_concentration_in"
}
},
- "results.properties.catalytic.reaction.pressure:9_histogram": {
+ "results.properties.catalytic.reaction.reaction_conditions.pressure:9_histogram": {
"histogram": {
"exclude_from_search": true,
"update": true,
"type": "histogram",
"buckets": 30,
"changed": true,
- "quantity": "results.properties.catalytic.reaction.pressure"
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.pressure"
}
},
- "results.properties.catalytic.catalyst_characterization.surface_area:14_histogram": {
+ "results.properties.catalytic.catalyst.surface_area:14_histogram": {
"histogram": {
"exclude_from_search": true,
"update": true,
"type": "histogram",
"buckets": 30,
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_characterization.surface_area"
+ "quantity": "results.properties.catalytic.catalyst.surface_area"
}
},
- "results.properties.catalytic.catalyst_characterization.method:15": {
+ "results.properties.catalytic.catalyst.characterization_methods:15": {
"terms": {
"exclude_from_search": true,
"update": true,
"size": 14,
"type": "terms",
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_characterization.method"
+ "quantity": "results.properties.catalytic.catalyst.characterization_methods"
}
}
},
@@ -13774,9 +13766,9 @@
"data": []
}
},
- "results.properties.catalytic.catalyst_synthesis.preparation_method:4": {
+ "results.properties.catalytic.catalyst.preparation_method:4": {
"terms": {
- "quantity": "results.properties.catalytic.catalyst_synthesis.preparation_method",
+ "quantity": "results.properties.catalytic.catalyst.preparation_method",
"exclude_from_search": false,
"metrics": [],
"size": 14,
@@ -13789,9 +13781,9 @@
]
}
},
- "results.properties.catalytic.catalyst_synthesis.catalyst_type:5": {
+ "results.properties.catalytic.catalyst.catalyst_type:5": {
"terms": {
- "quantity": "results.properties.catalytic.catalyst_synthesis.catalyst_type",
+ "quantity": "results.properties.catalytic.catalyst.catalyst_type",
"exclude_from_search": true,
"metrics": [],
"size": 14,
@@ -13804,18 +13796,18 @@
]
}
},
- "results.properties.catalytic.reaction.temperature:6_histogram": {
+ "results.properties.catalytic.reaction.reaction_conditions.temperature:6_histogram": {
"histogram": {
- "quantity": "results.properties.catalytic.reaction.temperature",
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.temperature",
"exclude_from_search": true,
"metrics": [],
"buckets": 30,
"data": []
}
},
- "results.properties.catalytic.reaction.weight_hourly_space_velocity:7_histogram": {
+ "results.properties.catalytic.reaction.reaction_conditions.weight_hourly_space_velocity:7_histogram": {
"histogram": {
- "quantity": "results.properties.catalytic.reaction.weight_hourly_space_velocity",
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.weight_hourly_space_velocity",
"exclude_from_search": true,
"metrics": [],
"buckets": 30,
@@ -13831,18 +13823,18 @@
"data": []
}
},
- "results.properties.catalytic.reaction.pressure:9_histogram": {
+ "results.properties.catalytic.reaction.reaction_conditions.pressure:9_histogram": {
"histogram": {
- "quantity": "results.properties.catalytic.reaction.pressure",
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.pressure",
"exclude_from_search": true,
"metrics": [],
"buckets": 30,
"data": []
}
},
- "results.properties.catalytic.catalyst_characterization.surface_area:14_histogram": {
+ "results.properties.catalytic.catalyst.surface_area:14_histogram": {
"histogram": {
- "quantity": "results.properties.catalytic.catalyst_characterization.surface_area",
+ "quantity": "results.properties.catalytic.catalyst.surface_area",
"exclude_from_search": true,
"metrics": [],
"buckets": 30,
@@ -13856,9 +13848,9 @@
]
}
},
- "results.properties.catalytic.catalyst_characterization.method:15": {
+ "results.properties.catalytic.catalyst.characterization_methods:15": {
"terms": {
- "quantity": "results.properties.catalytic.catalyst_characterization.method",
+ "quantity": "results.properties.catalytic.catalyst.characterization_methods",
"exclude_from_search": true,
"metrics": [],
"size": 14,
@@ -13900,7 +13892,7 @@
"required": {
"include": [
"entry_id",
- "results.properties.catalytic.reaction.temperature",
+ "results.properties.catalytic.reaction.reaction_conditions.temperature",
"results.properties.catalytic.reaction.reactants.conversion",
"results.properties.catalytic.reaction.reactants.name"
]
@@ -13938,7 +13930,7 @@
"required": {
"include": [
"entry_id",
- "results.properties.catalytic.reaction.temperature",
+ "results.properties.catalytic.reaction.reaction_conditions.temperature",
"results.properties.catalytic.reaction.reactants.conversion",
"results.properties.catalytic.reaction.reactants.name"
]
@@ -13984,7 +13976,7 @@
"required": {
"include": [
"entry_id",
- "results.properties.catalytic.reaction.temperature",
+ "results.properties.catalytic.reaction.reaction_conditions.temperature",
"results.properties.catalytic.reaction.products.selectivity",
"results.properties.catalytic.reaction.products.name"
]
@@ -14022,7 +14014,7 @@
"required": {
"include": [
"entry_id",
- "results.properties.catalytic.reaction.temperature",
+ "results.properties.catalytic.reaction.reaction_conditions.temperature",
"results.properties.catalytic.reaction.products.selectivity",
"results.properties.catalytic.reaction.products.name"
]
@@ -14160,7 +14152,7 @@
"results.properties.catalytic.reaction.reactants.name",
"results.properties.catalytic.reaction.products.selectivity",
"results.properties.catalytic.reaction.products.name",
- "results.properties.catalytic.catalyst_synthesis.preparation_method"
+ "results.properties.catalytic.catalyst.preparation_method"
]
}
},
@@ -14200,7 +14192,7 @@
"results.properties.catalytic.reaction.reactants.name",
"results.properties.catalytic.reaction.products.selectivity",
"results.properties.catalytic.reaction.products.name",
- "results.properties.catalytic.catalyst_synthesis.preparation_method"
+ "results.properties.catalytic.catalyst.preparation_method"
]
},
"data": [
@@ -14208,7 +14200,7 @@
"results": {
"properties": {
"catalytic": {
- "catalyst_synthesis": {
+ "catalyst": {
"preparation_method": "hydrothermal"
}
}
@@ -14220,7 +14212,7 @@
"results": {
"properties": {
"catalytic": {
- "catalyst_synthesis": {
+ "catalyst": {
"preparation_method": "hydrothermal"
}
}
@@ -14688,54 +14680,54 @@
"quantity": "results.properties.catalytic.reaction.products.gas_concentration_out"
}
},
- "results.properties.catalytic.reaction.temperature:default_histogram": {
+ "results.properties.catalytic.reaction.reaction_conditions.temperature:default_histogram": {
"histogram": {
"exclude_from_search": true,
"update": true,
"type": "histogram",
"buckets": 30,
"changed": true,
- "quantity": "results.properties.catalytic.reaction.temperature"
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.temperature"
}
},
- "results.properties.catalytic.catalyst_synthesis.catalyst_type:scroll": {
+ "results.properties.catalytic.catalyst.catalyst_type:scroll": {
"terms": {
"exclude_from_search": true,
"update": true,
"size": 5,
"type": "terms",
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_synthesis.catalyst_type"
+ "quantity": "results.properties.catalytic.catalyst.catalyst_type"
}
},
- "results.properties.catalytic.catalyst_synthesis.preparation_method:scroll": {
+ "results.properties.catalytic.catalyst.preparation_method:scroll": {
"terms": {
"exclude_from_search": false,
"update": true,
"size": 5,
"type": "terms",
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_synthesis.preparation_method"
+ "quantity": "results.properties.catalytic.catalyst.preparation_method"
}
},
- "results.properties.catalytic.catalyst_characterization.method:scroll": {
+ "results.properties.catalytic.catalyst.characterization_methods:scroll": {
"terms": {
"exclude_from_search": true,
"update": true,
"size": 5,
"type": "terms",
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_characterization.method"
+ "quantity": "results.properties.catalytic.catalyst.characterization_methods"
}
},
- "results.properties.catalytic.catalyst_characterization.surface_area:default_histogram": {
+ "results.properties.catalytic.catalyst.surface_area:default_histogram": {
"histogram": {
"exclude_from_search": true,
"update": true,
"type": "histogram",
"buckets": 30,
"changed": true,
- "quantity": "results.properties.catalytic.catalyst_characterization.surface_area"
+ "quantity": "results.properties.catalytic.catalyst.surface_area"
}
}
},
@@ -14853,18 +14845,18 @@
"data": []
}
},
- "results.properties.catalytic.reaction.temperature:default_histogram": {
+ "results.properties.catalytic.reaction.reaction_conditions.temperature:default_histogram": {
"histogram": {
- "quantity": "results.properties.catalytic.reaction.temperature",
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.temperature",
"exclude_from_search": true,
"metrics": [],
"buckets": 30,
"data": []
}
},
- "results.properties.catalytic.catalyst_synthesis.catalyst_type:scroll": {
+ "results.properties.catalytic.catalyst.catalyst_type:scroll": {
"terms": {
- "quantity": "results.properties.catalytic.catalyst_synthesis.catalyst_type",
+ "quantity": "results.properties.catalytic.catalyst.catalyst_type",
"exclude_from_search": true,
"metrics": [],
"size": 5,
@@ -14877,9 +14869,9 @@
]
}
},
- "results.properties.catalytic.catalyst_synthesis.preparation_method:scroll": {
+ "results.properties.catalytic.catalyst.preparation_method:scroll": {
"terms": {
- "quantity": "results.properties.catalytic.catalyst_synthesis.preparation_method",
+ "quantity": "results.properties.catalytic.catalyst.preparation_method",
"exclude_from_search": false,
"metrics": [],
"size": 5,
@@ -14892,18 +14884,18 @@
]
}
},
- "results.properties.catalytic.catalyst_characterization.method:scroll": {
+ "results.properties.catalytic.catalyst.characterization_methods:scroll": {
"terms": {
- "quantity": "results.properties.catalytic.catalyst_characterization.method",
+ "quantity": "results.properties.catalytic.catalyst.characterization_methods",
"exclude_from_search": true,
"metrics": [],
"size": 5,
"data": []
}
},
- "results.properties.catalytic.catalyst_characterization.surface_area:default_histogram": {
+ "results.properties.catalytic.catalyst.surface_area:default_histogram": {
"histogram": {
- "quantity": "results.properties.catalytic.catalyst_characterization.surface_area",
+ "quantity": "results.properties.catalytic.catalyst.surface_area",
"exclude_from_search": true,
"metrics": [],
"buckets": 30,
@@ -16191,11 +16183,9 @@
"properties": {
"available_properties": [],
"catalytic": {
- "catalyst_characterization": {
+ "catalyst": {
"surface_area": 65.56,
- "method_surface_area": "BET"
- },
- "catalyst_synthesis": {
+ "characterization_methods": "BET",
"preparation_method": "hydrothermal",
"catalyst_type": "bulk catalyst"
}
@@ -16317,11 +16307,9 @@
"properties": {
"available_properties": [],
"catalytic": {
- "catalyst_characterization": {
+ "catalyst": {
"surface_area": 65.56,
- "method_surface_area": "BET"
- },
- "catalyst_synthesis": {
+ "characterization_methods": "BET",
"preparation_method": "hydrothermal",
"catalyst_type": "bulk catalyst"
}
diff --git a/gui/tests/env.js b/gui/tests/env.js
index 154dc77a39..bcd87fd1dc 100644
--- a/gui/tests/env.js
+++ b/gui/tests/env.js
@@ -1627,17 +1627,17 @@ window.nomadEnv = {
"results.material.elements": {
"align": "left"
},
- "results.properties.catalytic.catalyst_synthesis.catalyst_type": {
+ "results.properties.catalytic.catalyst.catalyst_type": {
"align": "left"
},
- "results.properties.catalytic.catalyst_synthesis.catalyst_name": {
+ "results.properties.catalytic.catalyst.catalyst_name": {
"align": "left"
},
- "results.properties.catalytic.catalyst_synthesis.preparation_method": {
+ "results.properties.catalytic.catalyst.preparation_method": {
"label": "Preparation",
"align": "left"
},
- "results.properties.catalytic.catalyst_characterization.surface_area": {
+ "results.properties.catalytic.catalyst.surface_area": {
"label": "Surface area (m^2/g)",
"align": "left",
"format": {
@@ -1717,9 +1717,9 @@ window.nomadEnv = {
"selected": [
"entry_name",
"results.properties.catalytic.reaction.name",
- "results.properties.catalytic.catalyst_synthesis.catalyst_type",
- "results.properties.catalytic.catalyst_synthesis.preparation_method",
- "results.properties.catalytic.catalyst_characterization.surface_area"
+ "results.properties.catalytic.catalyst.catalyst_type",
+ "results.properties.catalytic.catalyst.preparation_method",
+ "results.properties.catalytic.catalyst.surface_area"
]
},
"rows": {
@@ -2029,7 +2029,7 @@ window.nomadEnv = {
"minW": 3
}
},
- "quantity": "results.properties.catalytic.catalyst_synthesis.preparation_method",
+ "quantity": "results.properties.catalytic.catalyst.preparation_method",
"scale": "linear",
"showinput": true
},
@@ -2077,7 +2077,7 @@ window.nomadEnv = {
"minW": 3
}
},
- "quantity": "results.properties.catalytic.catalyst_synthesis.catalyst_type",
+ "quantity": "results.properties.catalytic.catalyst.catalyst_type",
"scale": "linear",
"showinput": true
},
@@ -2128,7 +2128,7 @@ window.nomadEnv = {
},
"x": {
"unit": "ml/(g*s)",
- "quantity": "results.properties.catalytic.reaction.weight_hourly_space_velocity"
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.weight_hourly_space_velocity"
},
"scale": "linear",
"autorange": false,
@@ -2185,7 +2185,7 @@ window.nomadEnv = {
"quantity": "results.properties.catalytic.reaction.reactants[*].gas_concentration_in"
},
"y": {
- "quantity": "results.properties.catalytic.reaction.temperature"
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.temperature"
},
"markers": {
"color": {
@@ -2242,7 +2242,7 @@ window.nomadEnv = {
},
"x": {
"unit": "bar",
- "quantity": "results.properties.catalytic.reaction.pressure"
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.pressure"
},
"scale": "linear",
"autorange": false,
@@ -2295,7 +2295,7 @@ window.nomadEnv = {
}
},
"x": {
- "quantity": "results.properties.catalytic.reaction.temperature"
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.temperature"
},
"y": {
"title": "Conversion (%)",
@@ -2355,7 +2355,7 @@ window.nomadEnv = {
}
},
"x": {
- "quantity": "results.properties.catalytic.reaction.temperature"
+ "quantity": "results.properties.catalytic.reaction.reaction_conditions.temperature"
},
"y": {
"title": "Selectivity (%)",
@@ -2483,7 +2483,7 @@ window.nomadEnv = {
},
"markers": {
"color": {
- "quantity": "results.properties.catalytic.catalyst_synthesis.preparation_method"
+ "quantity": "results.properties.catalytic.catalyst.preparation_method"
}
},
"size": 1000,
@@ -2536,7 +2536,7 @@ window.nomadEnv = {
},
"x": {
"unit": "m^2/g",
- "quantity": "results.properties.catalytic.catalyst_characterization.surface_area"
+ "quantity": "results.properties.catalytic.catalyst.surface_area"
},
"scale": "1/4",
"autorange": false,
@@ -2587,7 +2587,7 @@ window.nomadEnv = {
"minW": 3
}
},
- "quantity": "results.properties.catalytic.catalyst_characterization.method",
+ "quantity": "results.properties.catalytic.catalyst.characterization_methods",
"scale": "linear",
"showinput": true
}
diff --git a/nomad/config/defaults.yaml b/nomad/config/defaults.yaml
index 51b155cf6b..65bea06829 100644
--- a/nomad/config/defaults.yaml
+++ b/nomad/config/defaults.yaml
@@ -1263,15 +1263,15 @@ ui:
selected:
- entry_name
- results.properties.catalytic.reaction.name
- - results.properties.catalytic.catalyst_synthesis.catalyst_type
- - results.properties.catalytic.catalyst_synthesis.preparation_method
- - results.properties.catalytic.catalyst_characterization.surface_area
+ - results.properties.catalytic.catalyst.catalyst_type
+ - results.properties.catalytic.catalyst.preparation_method
+ - results.properties.catalytic.catalyst.surface_area
options:
results.material.elements: {}
- results.properties.catalytic.catalyst_synthesis.catalyst_type: {}
- results.properties.catalytic.catalyst_synthesis.catalyst_name: {}
- results.properties.catalytic.catalyst_synthesis.preparation_method: {label: Preparation}
- results.properties.catalytic.catalyst_characterization.surface_area:
+ results.properties.catalytic.catalyst.catalyst_type: {}
+ results.properties.catalytic.catalyst.catalyst_name: {}
+ results.properties.catalytic.catalyst.preparation_method: {label: Preparation}
+ results.properties.catalytic.catalyst.surface_area:
format:
decimals: 2
mode: standard
@@ -1372,7 +1372,7 @@ ui:
sm: {h: 3, minH: 3, minW: 3, w: 6, x: 0, y: 12}
xl: {h: 5, minH: 3, minW: 3, w: 8, x: 16, y: 6}
xxl: {h: 5, minH: 3, minW: 3, w: 8, x: 16, y: 6}
- quantity: results.properties.catalytic.catalyst_synthesis.preparation_method
+ quantity: results.properties.catalytic.catalyst.preparation_method
scale: linear
showinput: true
type: terms
@@ -1382,7 +1382,7 @@ ui:
sm: {h: 3, minH: 3, minW: 3, w: 6, x: 6, y: 12}
xl: {h: 5, minH: 3, minW: 3, w: 8, x: 16, y: 11}
xxl: {h: 5, minH: 3, minW: 3, w: 8, x: 16, y: 11}
- quantity: results.properties.catalytic.catalyst_synthesis.catalyst_type
+ quantity: results.properties.catalytic.catalyst.catalyst_type
scale: linear
showinput: true
type: terms
@@ -1395,7 +1395,7 @@ ui:
xxl: {h: 4, minH: 3, minW: 8, w: 12, x: 12, y: 20}
nbins: 30
x:
- quantity: results.properties.catalytic.reaction.weight_hourly_space_velocity
+ quantity: results.properties.catalytic.reaction.reaction_conditions.weight_hourly_space_velocity
unit: 'ml/(g*s)'
title: 'Reaction Weight Hourly Space Velocity'
scale: linear
@@ -1416,7 +1416,7 @@ ui:
quantity: results.properties.catalytic.reaction.reactants[*].gas_concentration_in
title: 'gas concentration (%)'
y:
- quantity: results.properties.catalytic.reaction.temperature
+ quantity: results.properties.catalytic.reaction.reaction_conditions.temperature
title: 'Reactant feed concentration vs. Temperature'
type: scatterplot
- autorange: false
@@ -1428,7 +1428,7 @@ ui:
xxl: {h: 4, minH: 3, minW: 8, w: 12, x: 12, y: 16}
nbins: 30
x:
- quantity: results.properties.catalytic.reaction.pressure
+ quantity: results.properties.catalytic.reaction.reaction_conditions.pressure
unit: 'bar'
title: 'Reaction Pressure'
scale: linear
@@ -1448,7 +1448,7 @@ ui:
title: 'Temperature vs. Conversion'
type: scatterplot
x:
- quantity: results.properties.catalytic.reaction.temperature
+ quantity: results.properties.catalytic.reaction.reaction_conditions.temperature
y:
quantity: results.properties.catalytic.reaction.reactants[*].conversion
title: 'Conversion (%)'
@@ -1466,7 +1466,7 @@ ui:
title: 'Temperature vs. Selectivity'
type: scatterplot
x:
- quantity: results.properties.catalytic.reaction.temperature
+ quantity: results.properties.catalytic.reaction.reaction_conditions.temperature
y:
quantity: results.properties.catalytic.reaction.products[*].selectivity
title: 'Selectivity (%)'
@@ -1497,7 +1497,7 @@ ui:
xxl: {h: 9, minH: 3, minW: 3, w: 12, x: 12, y: 33}
markers:
color:
- quantity: results.properties.catalytic.catalyst_synthesis.preparation_method
+ quantity: results.properties.catalytic.catalyst.preparation_method
size: 1000
type: scatterplot
x:
@@ -1515,7 +1515,7 @@ ui:
xxl: {h: 4, minH: 3, minW: 8, w: 12, x: 0, y: 42}
nbins: 30
x:
- quantity: results.properties.catalytic.catalyst_characterization.surface_area
+ quantity: results.properties.catalytic.catalyst.surface_area
unit: 'm^2/g'
title: 'Catalyst Surface Area'
scale: 1/4
@@ -1527,7 +1527,7 @@ ui:
sm: {h: 4, minH: 4, minW: 3, w: 8, x: 8, y: 31}
xl: {h: 4, minH: 3, minW: 3, w: 12, x: 12, y: 42}
xxl: {h: 4, minH: 3, minW: 3, w: 12, x: 12, y: 42}
- quantity: results.properties.catalytic.catalyst_characterization.method
+ quantity: results.properties.catalytic.catalyst.characterization_methods
scale: linear
showinput: true
type: terms
diff --git a/nomad/datamodel/results.py b/nomad/datamodel/results.py
index c7abafac10..52c2b61d22 100644
--- a/nomad/datamodel/results.py
+++ b/nomad/datamodel/results.py
@@ -3442,8 +3442,9 @@ class Product(Reagent):
class Rate(MSection):
m_def = Section(
description="""
- The rate of a catalytic test reaction.
+ Section bundling multiple representations of catalytic reaction rates.
""",
+ links=['https://w3id.org/nfdi4cat/voc4cat_0007024'],
label_quantity='name',
)
name = Quantity(
@@ -3461,7 +3462,8 @@ class Rate(MSection):
type=np.float64,
shape=[],
description="""
- The rate of the number of reactant or product molecules converted/produced, per mass of total catalyst, per time.
+ The rate of the number of reactant or product molecules converted/produced,
+ per mass of total catalyst, per time.
""",
unit='mol/(g*s)',
links=['https://w3id.org/nfdi4cat/voc4cat_0007024'],
@@ -3472,7 +3474,8 @@ class Rate(MSection):
type=np.float64,
shape=[],
description="""
- The specific rate of the reactant, per mass of active catalyst component (e.g. metal).
+ The specific rate of the reactant, per mass of active catalyst component
+ (e.g. metal).
""",
unit='mol/(g*s)',
links=['https://w3id.org/nfdi4cat/voc4cat_0007025'],
@@ -3493,69 +3496,51 @@ class Rate(MSection):
shape=['*'],
unit='g/g/s',
description="""
- The rate calculated from the mass of reactant or product converted/produced, per total catalyst mass per time.
+ The rate calculated from the mass of reactant or product converted/produced,
+ per total catalyst mass per time.
""",
+ links=['https://w3id.org/nfdi4cat/voc4cat_0007024'],
)
- turn_over_frequency = Quantity(
+ turnover_frequency = Quantity(
type=np.float64,
shape=[],
description="""
- The turn over frequency, calculated from mol of reactant or product per number of sites over time.
+ The turnover frequency, calculated from mol of reactant or product per
+ number of sites over time.
""",
unit='1/s',
a_elasticsearch=Elasticsearch(material_entry_type),
)
-class Reaction(MSection):
+class ReactionConditions(MSection):
m_def = Section(
description="""
- Properties of a catalytic test reaction.
- """
- )
- name = Quantity(
- type=str,
- shape=[],
- description="""
- Name of the catalytic test reaction.
+ Conditions under which a catalytic test reaction was performed.
""",
- links=['https://w3id.org/nfdi4cat/voc4cat_0007009'],
- a_elasticsearch=[
- Elasticsearch(material_entry_type),
- Elasticsearch(suggestion='default'),
- ],
+ # links=['https://w3id.org/nfdi4cat/voc4cat_0007037'],
)
- type = Quantity(
- type=str,
- shape=[],
+ temperature = Quantity(
+ type=np.float64,
+ shape=['*'],
+ unit='K',
description="""
- Classification of the catalytic test reaction such as Oxidation, Hydrogenation,
- Isomerization, Coupling...
+ The reaction temperature(s) in the catalytic reactor during a chemical reaction.
""",
- links=['https://w3id.org/nfdi4cat/voc4cat_0007010'],
- a_elasticsearch=[
- Elasticsearch(material_entry_type),
- Elasticsearch(suggestion='default'),
- ],
- )
-
- reactants = SubSection(
- sub_section=Reactant.m_def,
- repeats=True,
- a_elasticsearch=Elasticsearch(material_entry_type, nested=True),
- )
-
- products = SubSection(
- sub_section=Product.m_def,
- repeats=True,
- a_elasticsearch=Elasticsearch(material_entry_type, nested=True),
+ links=['https://w3id.org/nfdi4cat/voc4cat_0007032'],
+ a_elasticsearch=Elasticsearch(material_entry_type),
)
- rates = SubSection(
- sub_section=Rate.m_def,
- repeats=True,
- a_elasticsearch=Elasticsearch(material_entry_type, nested=True),
+ pressure = Quantity(
+ type=np.float64,
+ shape=['*'],
+ unit='Pa',
+ description="""
+ The pressure during the catalytic test reaction.
+ """,
+ links=['https://w3id.org/nfdi4cat/voc4cat_0000118'],
+ a_elasticsearch=Elasticsearch(material_entry_type),
)
weight_hourly_space_velocity = Quantity(
@@ -3590,52 +3575,140 @@ class Reaction(MSection):
a_elasticsearch=Elasticsearch(material_entry_type),
)
- temperature = Quantity(
+ time_on_stream = Quantity(
type=np.float64,
shape=['*'],
- unit='K',
+ unit='s',
description="""
- The reaction temperature(s) in the catalytic reactor during a chemical reaction.
+ The time on stream of the catalyst in the catalytic reaction.
""",
- links=['https://w3id.org/nfdi4cat/voc4cat_0007032'],
a_elasticsearch=Elasticsearch(material_entry_type),
)
- time_on_stream = Quantity(
- type=np.float64,
+
+class ReactionStep(MSection):
+ m_def = Section(
+ description="""
+ Properties of single steps of a catalytic reaction mechanism.
+ """,
+ # links=['https://w3id.org/nfdi4cat/voc4cat_0007038'],
+ )
+
+ initial_states = Quantity(
+ type=str,
shape=['*'],
- unit='s',
description="""
- The time on stream of the catalyst in the catalytic reaction.
+ The names of reactants of the reaction or elementary step.
""",
- a_elasticsearch=Elasticsearch(material_entry_type),
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
+ )
+
+ final_states = Quantity(
+ type=str,
+ shape=['*'],
+ description="""
+ The names of products of the reaction or elementary step.
+ """,
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
)
- total_time_on_stream = Quantity(
+ reaction_enthalpy = Quantity(
type=np.float64,
shape=[],
- unit='s',
+ unit='joule',
description="""
- The total time on stream of the catalyst in the catalytic test reaction.
+ The reaction enthalpy of the reaction or reaction step.
""",
a_elasticsearch=Elasticsearch(material_entry_type),
)
- pressure = Quantity(
+ activation_energy = Quantity(
type=np.float64,
- shape=['*'],
- unit='Pa',
+ shape=[],
+ unit='joule',
description="""
- The pressure during the catalytic test reaction.
+ The (apparent) activation energy of the catalyzed reaction or reaction step.
+ """,
+ a_elasticsearch=Elasticsearch(material_entry_type),
+ )
+
+
+class Reaction(MSection):
+ m_def = Section(
+ description="""
+ A collection of specifications and properties of a full catalytic reaction.
+ This may include reaction conditions, results and mechanistic aspects of a reaction.
+ """,
+ links=['https://w3id.org/nfdi4cat/voc4cat_0005007'],
+ )
+ name = Quantity(
+ type=str,
+ shape=[],
+ description="""
+ Name of the catalytic test reaction.
+ """,
+ links=['https://w3id.org/nfdi4cat/voc4cat_0007009'],
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
+ )
+
+ type = Quantity(
+ type=str,
+ shape=[],
+ description="""
+ Classification of the catalytic test reaction such as Oxidation, Hydrogenation,
+ Isomerization, Coupling...
""",
+ links=['https://w3id.org/nfdi4cat/voc4cat_0007010'],
+ a_elasticsearch=[
+ Elasticsearch(material_entry_type),
+ Elasticsearch(suggestion='default'),
+ ],
+ )
+
+ reactants = SubSection(
+ sub_section=Reactant.m_def,
+ repeats=True,
+ a_elasticsearch=Elasticsearch(material_entry_type, nested=True),
+ )
+
+ products = SubSection(
+ sub_section=Product.m_def,
+ repeats=True,
+ a_elasticsearch=Elasticsearch(material_entry_type, nested=True),
+ )
+
+ rates = SubSection(
+ sub_section=Rate.m_def,
+ repeats=True,
+ a_elasticsearch=Elasticsearch(material_entry_type, nested=True),
+ )
+
+ reaction_conditions = SubSection(
+ sub_section=ReactionConditions.m_def,
+ repeats=False,
+ a_elasticsearch=Elasticsearch(material_entry_type),
+ )
+
+ reaction_mechanism = SubSection(
+ sub_section=ReactionStep.m_def,
+ repeats=True,
a_elasticsearch=Elasticsearch(material_entry_type),
)
-class CatalystSynthesis(MSection):
+class Catalyst(MSection):
m_def = Section(
description="""
- Synthesis of a heterogeneous catalyst.
+ Properties of a heterogeneous catalyst.
"""
)
@@ -3655,7 +3728,7 @@ class CatalystSynthesis(MSection):
type=str,
shape=[],
description="""
- The main preparation method of the sample.
+ The main preparation method of the catalyst sample.
""",
links=['https://w3id.org/nfdi4cat/voc4cat_0007016'],
a_elasticsearch=[
@@ -3666,9 +3739,10 @@ class CatalystSynthesis(MSection):
catalyst_type = Quantity(
type=str,
- shape=[],
+ shape=['*'],
description="""
- The type of catalyst, wether metal or oxide, ...
+ The type of catalyst, wether metal or oxide, model, bulk, supported, ect.
+ Multiple values can apply.
""",
links=['https://w3id.org/nfdi4cat/voc4cat_0007014'],
a_elasticsearch=[
@@ -3677,19 +3751,13 @@ class CatalystSynthesis(MSection):
],
)
-
-class CatalystCharacterization(MSection):
- m_def = Section(
- description="""
- Properties of a heterogeneous catalyst.
- """
- )
- method = Quantity(
+ characterization_methods = Quantity(
type=str,
shape=['*'],
description="""
- A method used to characterize the catalyst.
+ A list of methods used to characterize the catalyst sample.
""",
+ links=['https://w3id.org/nfdi4cat/voc4cat_0000066'],
a_elasticsearch=[
Elasticsearch(material_entry_type),
Elasticsearch(suggestion='default'),
@@ -3707,30 +3775,15 @@ class CatalystCharacterization(MSection):
a_elasticsearch=Elasticsearch(material_entry_type),
)
- method_surface_area = Quantity(
- type=str,
- shape=[],
- description="""
- The method with which the surface area per catalyst mass was determined, e.g. BET.
- """,
- a_elasticsearch=[
- Elasticsearch(material_entry_type),
- Elasticsearch(suggestion='default'),
- ],
- )
-
class CatalyticProperties(MSection):
m_def = Section(
description="""
- Properties of Heterogeneous Catalysts.
+ Properties relating to catalysis.
"""
)
reaction = SubSection(sub_section=Reaction.m_def, repeats=False)
- catalyst_synthesis = SubSection(sub_section=CatalystSynthesis.m_def, repeats=False)
- catalyst_characterization = SubSection(
- sub_section=CatalystCharacterization.m_def, repeats=False
- )
+ catalyst = SubSection(sub_section=Catalyst.m_def, repeats=False)
class EELSInstrument(MSection):
diff --git a/tests/states/search.py b/tests/states/search.py
index ba26942857..603a81453c 100644
--- a/tests/states/search.py
+++ b/tests/states/search.py
@@ -124,11 +124,9 @@ properties_solar_cell = {
}
properties_catalysis = {
'catalytic': {
- 'catalyst_characterization': {
+ 'catalyst': {
'surface_area': 65.56,
- 'method_surface_area': 'BET',
- },
- 'catalyst_synthesis': {
+ 'characterization_methods': 'BET',
'catalyst_name': 'MoVOx',
'catalyst_type': 'bulk catalyst',
'preparation_method': 'hydrothermal',
--
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