Add Chemical Entity obj to MetaboliteQuantification obj

[corilo]

"metabolite_quantified": should be the ChemicalEntity object "$ref": "#/definitions/ChemicalEntity",

"MetaboliteQuantification": {: "additionalProperties": false, "description": "This is used to link a metabolomics analysis workflow to a specific metabolite", "properties": { "highest_similarity_score": { "description": "TODO: Yuri to fill in", "type": "number" }, "metabolite_quantified": { "description": "the specific metabolite identifier", "type": "string" } },

[wdduncan]

"metabolite_quantified": { "description": "the specific metabolite identifier", "type": "string"

"metabolite_quantified" references the primary identifier for the chemical entity

[corilo]

@cmungall and @wdduncan @dehays Will this example work for populate the ChemicalEntity entries? If not what do you need changed?

{
  "alternate_identifiers": [
   "kegg:C00041",
   "cas:56-41-7"
  ],
  "alternate_names": [
   "iupac:(2S)-2-aminopropanoic acid",
   "traditional:L-alanine",
   "common:L-Alanine"
  ],
  "chemical_formula": "C3H7NO2",
  "id": "chebi:16977",
  "inchi": "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",
  "inchikey": "QNAYBMKLOCPYGJ-REOHCLBHSA-N",
  "name": "L-alanine",
  "smiles": [
   "C[C@H](N)C(O)=O"
  ]
 },
 {
  "alternate_identifiers": [
   "kegg:C00152",
   "cas:70-47-3"
  ],
  "alternate_names": [
   "iupac:(2S)-2-amino-3-carbamoylpropanoic acid",
   "traditional:L-asparagine",
   "common:L-Asparagine"
  ],
  "chemical_formula": "C4H8N2O3",
  "id": "chebi:17196",
  "inchi": "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",
  "inchikey": "DCXYFEDJOCDNAF-REOHCLBHSA-N",
  "name": "L-asparagine-15N2,d8",
  "smiles": [
   "N[C@@H](CC(N)=O)C(O)=O"
  ]
 },
 {
  "alternate_identifiers": [
   "kegg:C00049",
   "cas:56-84-8"
  ],
  "alternate_names": [
   "iupac:(2S)-2-aminobutanedioic acid",
   "traditional:L-aspartic acid",
   "common:L-Aspartic acid"
  ],
  "chemical_formula": "C4H7NO4",
  "id": "chebi:17053",
  "inchi": "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",
  "inchikey": "CKLJMWTZIZZHCS-REOHCLBHSA-N",
  "name": "L-aspartic acid",
  "smiles": [
   "N[C@@H](CC(O)=O)C(O)=O"
  ]
 },
 {
  "alternate_identifiers": [
   "kegg:C00183",
   "cas:72-18-4"
  ],
  "alternate_names": [
   "iupac:(2S)-2-amino-3-methylbutanoic acid",
   "traditional:L-valine",
   "common:L-Valine"
  ],
  "chemical_formula": "C5H11NO2",
  "id": "chebi:16414",
  "inchi": "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",
  "inchikey": "KZSNJWFQEVHDMF-BYPYZUCNSA-N",
  "name": "L-valine",
  "smiles": [
   "CC(C)[C@H](N)C(O)=O"
  ]
 },
 {
  "alternate_identifiers": [
   "kegg:C05422",
   "cas:490-83-5"
  ],
  "alternate_names": [
   "iupac:(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione",
   "traditional:DHAA",
   "common:Dehydroascorbic acid"
  ],
  "chemical_formula": "C6H6O6",
  "id": "chebi:27956",
  "inchi": "InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1",
  "inchikey": "SBJKKFFYIZUCET-JLAZNSOCSA-N",
  "name": "dehydroascorbic acid",
  "smiles": [
   "[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO"
  ]
 },
 {
  "alternate_identifiers": [
   "kegg:C00037",
   "cas:56-40-6"
  ],
  "alternate_names": [
   "iupac:2-aminoacetic acid",
   "traditional:glycine",
   "common:Glycine"
  ],
  "chemical_formula": "C2H5NO2",
  "id": "chebi:15428",
  "inchi": "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",
  "inchikey": "DHMQDGOQFOQNFH-UHFFFAOYSA-N",
  "name": "glycine",
  "smiles": [
   "NCC(O)=O"
  ]
 },
 {
  "alternate_identifiers": [
   "kegg:C00097",
   "cas:52-90-4"
  ],
  "alternate_names": [
   "iupac:(2R)-2-amino-3-sulfanylpropanoic acid",
   "traditional:L-cysteine",
   "common:L-Cysteine"
  ],
  "chemical_formula": "C3H7NO2S",
  "id": "chebi:17561",
  "inchi": "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",
  "inchikey": "XUJNEKJLAYXESH-REOHCLBHSA-N",
  "name": "L-cysteine",
  "smiles": [
   "N[C@@H](CS)C(O)=O"
  ]
 }
]