diff --git a/src/nomad_catalysis/schema_packages/catalysis.py b/src/nomad_catalysis/schema_packages/catalysis.py index 6c48fdf..ef4b739 100644 --- a/src/nomad_catalysis/schema_packages/catalysis.py +++ b/src/nomad_catalysis/schema_packages/catalysis.py @@ -716,15 +716,17 @@ def normalize(self, archive, logger): elif '_' in self.name: self.name = self.name.replace('_', ' ') - if self.name and self.pure_component is None: - import time - + if self.name and ( + self.pure_component is None or self.pure_component.iupac_name is None + ): pure_component = self.update_chemical_info() self.pure_component = pure_component if self.pure_component.iupac_name is not None: return else: + import time + time.sleep(1) self.pure_component.normalize(archive, logger) diff --git a/src/nomad_catalysis/schema_packages/chemical_data.py b/src/nomad_catalysis/schema_packages/chemical_data.py index edbf1d4..a150e8d 100644 --- a/src/nomad_catalysis/schema_packages/chemical_data.py +++ b/src/nomad_catalysis/schema_packages/chemical_data.py @@ -3,7 +3,7 @@ 'pub_chem_id': 281, 'iupac_name': 'carbon monoxide', 'molecular_formula': 'CO', - 'molecular_mass': 28.01, + 'molar_mass': 28.01, 'inchi': 'InChI=1S/CO/c1-2', 'inchi_key': 'UGFAIRIUMAVXCW-UHFFFAOYSA-N', 'cas_number': '630-08-0', @@ -13,7 +13,7 @@ 'pub_chem_id': 280, 'iupac_name': 'carbon dioxide', 'molecular_formula': 'CO2', - 'molecular_mass': 44.01, + 'molar_mass': 44.01, 'inchi': 'InChI=1S/CO2/c2-1-3', 'inchi_key': 'CURLTUGMZLYLDI-UHFFFAOYSA-N', 'cas_number': '124-38-9', @@ -23,14 +23,14 @@ 'pub_chem_id': 1032, 'iupac_name': 'propanoic acid', 'molecular_formula': 'C3H6O2', - 'molecular_mass': 74.08, + 'molar_mass': 74.08, }, 'propionic acid': 'propanoic acid', # Reference to 'propanoic acid' 'ammonia': { 'pub_chem_id': 222, 'iupac_name': 'ammonia', # actually 'azane' 'molecular_formula': 'H3N', - 'molecular_mass': 17.03, + 'molar_mass': 17.03, 'inchi': 'InChI=1S/H3N/h1H3', 'inchi_key': 'QGZKDVFQNNGYKY-UHFFFAOYSA-N', 'cas_number': '7664-41-7', @@ -40,7 +40,7 @@ 'pub_chem_id': 783, 'iupac_name': 'molecular hydrogen', 'molecular_formula': 'H2', - 'molecular_mass': 2.016, + 'molar_mass': 2.016, 'inchi': 'InChI=1S/H2/h1H', 'inchi_key': 'UFHFLCQGNIYNRP-UHFFFAOYSA-N', 'cas_number': '1333-74-0', @@ -51,7 +51,7 @@ 'pub_chem_id': 962, 'iupac_name': 'water', # actually 'oxidane' 'molecular_formula': 'H2O', - 'molecular_mass': 18.015, + 'molar_mass': 18.015, 'inchi': 'InChI=1S/H2O/h1H2', }, 'H2O': 'water', # Reference to 'water' @@ -59,7 +59,7 @@ 'pub_chem_id': 23968, 'iupac_name': 'argon', 'molecular_formula': 'Ar', - 'molecular_mass': 39.9, + 'molar_mass': 39.9, 'inchi': 'InChI=1S/Ar', 'inchi_key': 'XKRFYHLGVUSROY-UHFFFAOYSA-N', 'cas_number': '7440-37-1', @@ -69,7 +69,7 @@ 'pub_chem_id': 947, 'iupac_name': 'molecular nitrogen', 'molecular_formula': 'N2', - 'molecular_mass': 28.014, + 'molar_mass': 28.014, 'inchi': 'InChI=1S/N2/c1-2', 'inchi_key': 'IJGRMHOSHXDMSA-UHFFFAOYSA-N', 'cas_number': '7727-37-9', @@ -80,7 +80,7 @@ 'pub_chem_id': 977, 'iupac_name': 'molecular oxygen', 'molecular_formula': 'O2', - 'molecular_mass': 32.00, + 'molar_mass': 32.00, 'inchi': 'InChI=1S/O2/c1-2', 'inchi_key': 'MYMOFIZGZYHOMD-UHFFFAOYSA-N', 'cas_number': '7782-44-7', @@ -91,7 +91,7 @@ 'pub_chem_id': 297, 'iupac_name': 'methane', 'molecular_formula': 'CH4', - 'molecular_mass': 16.043, + 'molar_mass': 16.043, 'inchi': 'InChI=1S/CH4/h1H4', 'inchi_key': 'VNWKTOKETHGBQD-UHFFFAOYSA-N', 'cas_number': '74-82-8', @@ -101,7 +101,7 @@ 'pub_chem_id': 6324, 'iupac_name': 'ethane', 'molecular_formula': 'C2H6', - 'molecular_mass': 30.07, + 'molar_mass': 30.07, 'inchi': 'InChI=1S/C2H6/c1-2/h1-2H3', 'inchi_key': 'OTMSDBZUPAUEDD-UHFFFAOYSA-N', 'cas_number': '74-84-0', @@ -111,7 +111,7 @@ 'pub_chem_id': 6325, 'iupac_name': 'ethene', 'molecular_formula': 'C2H4', - 'molecular_mass': 28.05, + 'molar_mass': 28.05, 'inchi': 'InChI=1S/C2H4/c1-2/h1-2H2', 'inchi_key': 'VGGSQFUCUMXWEO-UHFFFAOYSA-N', 'cas_number': '74-85-1', @@ -122,7 +122,7 @@ 'pub_chem_id': 6326, 'iupac_name': 'ethyne', 'molecular_formula': 'C2H2', - 'molecular_mass': 26.04, + 'molar_mass': 26.04, 'inchi': 'InChI=1S/C2H2/c1-2/h1-2H', 'inchi_key': 'HSFWRNGVRCDJHI-UHFFFAOYSA-N', 'cas_number': '74-86-2', @@ -134,16 +134,17 @@ 'pub_chem_id': 176, 'iupac_name': 'acetic acid', 'molecular_formula': 'C2H4O2', - 'molecular_mass': 60.05, + 'molar_mass': 60.05, 'inchi': 'InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)', 'inchi_key': 'QTBSBXVTEAMEQO-UHFFFAOYSA-N', 'cas_number': '64-19-7', }, + 'aceticacid': 'acetic acid', # Reference to 'acetic acid' 'propane': { 'pub_chem_id': 6334, 'iupac_name': 'propane', 'molecular_formula': 'C3H8', - 'molecular_mass': 44.10, + 'molar_mass': 44.10, 'inchi': 'InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'inchi_key': 'ATUOYWHBWRKTHZ-UHFFFAOYSA-N', 'cas_number': '74-98-6', @@ -153,7 +154,7 @@ 'pub_chem_id': 8252, 'iupac_name': 'prop-1-ene', 'molecular_formula': 'C3H6', - 'molecular_mass': 42.08, + 'molar_mass': 42.08, 'inchi': 'InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3', 'cas_number': '115-07-1', }, @@ -163,7 +164,7 @@ 'pub_chem_id': 6335, 'iupac_name': 'propyne', 'molecular_formula': 'C3H4', - 'molecular_mass': 40.06, + 'molar_mass': 40.06, 'inchi': 'InChI=1S/C3H4/c1-3-2/h1H,3H2', }, 'propine': 'propyne', # Reference to 'propyne' @@ -172,7 +173,7 @@ 'pub_chem_id': 6581, 'iupac_name': 'prop-2-enoic acid', 'molecular_formula': 'C3H4O2', - 'molecular_mass': 72.06, + 'molar_mass': 72.06, 'inchi': 'InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)', 'inchi_key': 'NIXOWILDQLNWCW-UHFFFAOYSA-N', 'cas_number': '79-10-7', @@ -182,7 +183,7 @@ 'pub_chem_id': 177, 'iupac_name': 'acetaldehyde', 'molecular_formula': 'C2H4O', - 'molecular_mass': 44.05, + 'molar_mass': 44.05, 'inchi': 'InChI=1S/C2H4O/c1-2-3/h2H,1H3', 'inchi_key': 'IKHGUXGNUITLKF-UHFFFAOYSA-N', 'cas_number': '75-07-0', @@ -191,17 +192,25 @@ 'pub_chem_id': 7843, 'iupac_name': 'butane', 'molecular_formula': 'C4H10', - 'molecular_mass': 58.12, + 'molar_mass': 58.12, 'inchi': 'InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3', 'inchi_key': 'KDXKERNSBIXSRK-UHFFFAOYSA-N', 'cas_number': '106-97-8', }, 'n-butane': 'butane', # Reference to 'butane' + 'nbutane': 'butane', # Reference to 'butane' + '2-methylpropane': { + 'pub_chem_id': 6360, + 'iupac_name': '2-methylpropane', + 'molecular_formula': 'C4H10', + 'molar_mass': 58.12, + }, + 'isobutane': '2-methylpropane', 'ethanol': { 'pub_chem_id': 702, 'iupac_name': 'ethanol', 'molecular_formula': 'C2H6O', - 'molecular_mass': 46.07, + 'molar_mass': 46.07, 'inchi': 'InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'inchi_key': 'LFQSCWFLJHTTHZ-UHFFFAOYSA-N', 'cas_number': '64-17-5', @@ -212,7 +221,7 @@ 'pub_chem_id': 887, 'iupac_name': 'methanol', 'molecular_formula': 'CH4O', - 'molecular_mass': 32.04, + 'molar_mass': 32.04, 'inchi': 'InChI=1S/CH4O/c1-2/h2H,1H3', 'inchi_key': 'OKKJLVBELUTLKV-UHFFFAOYSA-N', 'cas_number': '67-56-1', @@ -224,7 +233,7 @@ 'pub_chem_id': 284, 'iupac_name': 'formic acid', 'molecular_formula': 'CH2O2', - 'molecular_mass': 46.03, + 'molar_mass': 46.03, 'inchi': 'InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)', 'inchi_key': 'BDAGIHXWWSANSR-UHFFFAOYSA-N', 'cas_number': '64-18-6', @@ -235,7 +244,7 @@ 'pub_chem_id': 7847, 'iupac_name': 'prop-2-enal', 'molecular_formula': 'C3H4O', - 'molecular_mass': 56.06, + 'molar_mass': 56.06, 'inchi': 'InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2', }, 'acrolein': 'prop-2-enal', # Reference to 'prop-2-enal' @@ -244,7 +253,7 @@ 'pub_chem_id': 527, 'iupac_name': 'propanal', 'molecular_formula': 'C3H6O', - 'molecular_mass': 58.08, + 'molar_mass': 58.08, 'inchi': 'InChI=1S/C3H6O/c1-2-3-4/h3H,2H,1H3', }, 'propionaldehyde': 'propanal', # Reference to 'propanal' @@ -252,7 +261,7 @@ 'pub_chem_id': 180, 'iupac_name': 'propan-2-one', 'molecular_formula': 'C3H6O', - 'molecular_mass': 58.08, + 'molar_mass': 58.08, 'inchi': 'InChI=1S/C3H6O/c1-3(2)2/h1-2H3', 'inchi_key': 'CSCPPACGZOOCGX-UHFFFAOYSA-N', 'cas_number': '67-64-1', @@ -262,7 +271,7 @@ 'pub_chem_id': 3776, 'iupac_name': 'propan-2-ol', 'molecular_formula': 'C3H8O', - 'molecular_mass': 60.10, + 'molar_mass': 60.10, 'inchi': 'InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3', 'inchi_key': 'KZBMWSRVAYFASW-UHFFFAOYSA-N', 'cas_number': '67-63-0', @@ -273,7 +282,7 @@ 'pub_chem_id': 7858, 'iupac_name': 'prop-2-en-1-ol', 'molecular_formula': 'C3H6O', - 'molecular_mass': 58.08, + 'molar_mass': 58.08, 'inchi': 'InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2', 'inchi_key': 'QWVGKYWNOKOFNN-UHFFFAOYSA-N', 'cas_number': '107-18-6', @@ -283,7 +292,7 @@ 'pub_chem_id': 1031, 'iupac_name': 'propan-1-ol', 'molecular_formula': 'C3H8O', - 'molecular_mass': 60.10, + 'molar_mass': 60.10, 'inchi': 'InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3', 'inchi_key': 'XNWBBONJTDVZCF-UHFFFAOYSA-N', 'cas_number': '71-23-8', @@ -294,16 +303,16 @@ 'pub_chem_id': 7844, 'iupac_name': 'but-1-ene', 'molecular_formula': 'C4H8', - 'molecular_mass': 56.11, + 'molar_mass': 56.11, 'inchi': 'InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3', }, 'butylene': '1-butene', # Reference to '1-butene' 'n-Butene': '1-butene', # Reference to '1-butene' - '' 'furan': { + 'furan': { 'pub_chem_id': 8029, 'iupac_name': 'furan', 'molecular_formula': 'C4H4O', - 'molecular_mass': 68.07, + 'molar_mass': 68.07, 'inchi': 'InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H', 'inchi_key': 'NNTHXFGICWXRPZ-UHFFFAOYSA-N', 'cas_number': '110-00-9', @@ -313,7 +322,7 @@ 'pub_chem_id': 7923, 'iupac_name': 'furan-2,5-dione', 'molecular_formula': 'C4H2O3', - 'molecular_mass': 98.06, + 'molar_mass': 98.06, 'inchi': 'InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H', }, 'maleic anhydride': 'furan-2,5-dione', # Reference to 'furan-2,5-dione'