diff --git a/gui/tests/artifacts.js b/gui/tests/artifacts.js index 42adc8be2020021882fd8cf267d09b70654e8e7e..e63552ff77ba632c34fce8ab2685288ec03c0a28 100644 --- a/gui/tests/artifacts.js +++ b/gui/tests/artifacts.js @@ -58346,7 +58346,10 @@ window.nomadArtifacts = { ] }, "name": "molecular_mass", - "description": "Molecular mass.", + "description": "The mass of the most likely isotopic composition for a single molecule,\ncorresponding to the most intense ion/molecule peak in a mass spectrum.", + "links": [ + "https://en.wikipedia.org/wiki/Molecular_mass" + ], "type": { "type_kind": "numpy", "type_data": "float64" @@ -58357,6 +58360,52 @@ window.nomadArtifacts = { "m_def": "nomad.metainfo.metainfo.Quantity", "m_parent_index": 4, "m_parent_sub_section": "quantities", + "m_annotations": { + "eln": [ + { + "component": "NumberEditQuantity", + "defaultDisplayUnit": "g/mol" + } + ] + }, + "name": "molar_mass", + "description": "The molar mass is the sum of all atomic masses of the constituent atoms in a\ncompound, measured in g/mol. In the absence of explicit isotope labelling,\naveraged natural abundance is assumed. If an atom bears an explicit isotope label,\n100%% isotopic purity is assumed at this location.", + "links": [ + "https://en.wikipedia.org/wiki/Molar_mass" + ], + "type": { + "type_kind": "numpy", + "type_data": "float64" + }, + "unit": "gram / mole" + }, + { + "m_def": "nomad.metainfo.metainfo.Quantity", + "m_parent_index": 5, + "m_parent_sub_section": "quantities", + "m_annotations": { + "eln": [ + { + "component": "NumberEditQuantity", + "defaultDisplayUnit": "Da" + } + ] + }, + "name": "monoisotopic_mass", + "description": "The mass of a molecule, calculated using the mass of the most abundant isotope of\neach element.", + "links": [ + "https://en.wikipedia.org/wiki/Monoisotopic_mass" + ], + "type": { + "type_kind": "numpy", + "type_data": "float64" + }, + "unit": "dalton" + }, + { + "m_def": "nomad.metainfo.metainfo.Quantity", + "m_parent_index": 6, + "m_parent_sub_section": "quantities", "m_annotations": { "eln": [ { @@ -58373,7 +58422,7 @@ window.nomadArtifacts = { }, { "m_def": "nomad.metainfo.metainfo.Quantity", - "m_parent_index": 5, + "m_parent_index": 7, "m_parent_sub_section": "quantities", "m_annotations": { "eln": [ @@ -58391,7 +58440,7 @@ window.nomadArtifacts = { }, { "m_def": "nomad.metainfo.metainfo.Quantity", - "m_parent_index": 6, + "m_parent_index": 8, "m_parent_sub_section": "quantities", "m_annotations": { "eln": [ @@ -58409,7 +58458,7 @@ window.nomadArtifacts = { }, { "m_def": "nomad.metainfo.metainfo.Quantity", - "m_parent_index": 7, + "m_parent_index": 9, "m_parent_sub_section": "quantities", "m_annotations": { "eln": [ @@ -58427,7 +58476,7 @@ window.nomadArtifacts = { }, { "m_def": "nomad.metainfo.metainfo.Quantity", - "m_parent_index": 8, + "m_parent_index": 10, "m_parent_sub_section": "quantities", "m_annotations": { "eln": [ diff --git a/nomad/datamodel/metainfo/basesections.py b/nomad/datamodel/metainfo/basesections.py index b54936d28bcc1f411f55bcdc943d53d11f921b84..942a6aecc0559ce1e35fa8a4c2837cff0ce2f45a 100644 --- a/nomad/datamodel/metainfo/basesections.py +++ b/nomad/datamodel/metainfo/basesections.py @@ -860,8 +860,40 @@ class PureSubstanceSection(ArchiveSection): ) molecular_mass = Quantity( type=np.dtype(np.float64), + links=['https://en.wikipedia.org/wiki/Molecular_mass'], unit='Da', - description='Molecular mass.', + description=""" + The mass of the most likely isotopic composition for a single molecule, + corresponding to the most intense ion/molecule peak in a mass spectrum. + """, + a_eln=dict( + component='NumberEditQuantity', + defaultDisplayUnit='Da', + ), + ) + molar_mass = Quantity( + type=np.dtype(np.float64), + links=['https://en.wikipedia.org/wiki/Molar_mass'], + unit='g/mol', + description=""" + The molar mass is the sum of all atomic masses of the constituent atoms in a + compound, measured in g/mol. In the absence of explicit isotope labelling, + averaged natural abundance is assumed. If an atom bears an explicit isotope label, + 100%% isotopic purity is assumed at this location. + """, + a_eln=dict( + component='NumberEditQuantity', + defaultDisplayUnit='g/mol', + ), + ) + monoisotopic_mass = Quantity( + type=np.dtype(np.float64), + links=['https://en.wikipedia.org/wiki/Monoisotopic_mass'], + unit='Da', + description=""" + The mass of a molecule, calculated using the mass of the most abundant isotope of + each element. + """, a_eln=dict( component='NumberEditQuantity', defaultDisplayUnit='Da', @@ -1449,6 +1481,8 @@ class PubChemPureSubstanceSection(PureSubstanceSection): 'IUPACName': 'iupac_name', 'MolecularFormula': 'molecular_formula', 'ExactMass': 'molecular_mass', + 'MolecularWeight': 'molar_mass', + 'MonoisotopicMass': 'monoisotopic_mass', 'InChI': 'inchi', 'InChIKey': 'inchi_key', 'IsomericSMILES': 'smile', @@ -1459,6 +1493,8 @@ class PubChemPureSubstanceSection(PureSubstanceSection): 'IUPACName': str, 'MolecularFormula': str, 'ExactMass': float, + 'MolecularWeight': float, + 'MonoisotopicMass': float, 'InChI': str, 'InChIKey': str, 'IsomericSMILES': str,