diff --git a/doc/news/chemical-identfiers.rst b/doc/news/chemical-identfiers.rst new file mode 100644 index 0000000..a3b8b61 --- /dev/null +++ b/doc/news/chemical-identfiers.rst @@ -0,0 +1,3 @@ +**Added:** + +* Added property `chemicalIdentfiers` to components for inclusion of, i.e., cas, InChi, or InChiKey identifiers. diff --git a/examples/file_schemas/svgdigitizer.yaml b/examples/file_schemas/svgdigitizer.yaml index 5a4dc1e..b0ff88a 100644 --- a/examples/file_schemas/svgdigitizer.yaml +++ b/examples/file_schemas/svgdigitizer.yaml @@ -117,6 +117,21 @@ system: unit: volume percent purity: grade: analytical grade # qualitative description of the purity commonly used in the community + - name: BMPyr-TFSI + chemicalIdentifiers: + cas: 223437-11-4 + inchi: InChI=1S/C9H20N.C2F6NO4S2/c1-3-4-7-10(2)8-5-6-9-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-9H2,1-2H3;/q+1;-1 + inchikey: InChIKey=HSLXOARVFIWOQF-UHFFFAOYSA-N + proportion: + unit: volume percent + value: 100 + source: + supplier: MERCK/emd + purity: + grade: ultrapure + purity: + refinement: vacuum dried at 120 °C + type: solvent - name: H2SO4 type: acid source: diff --git a/pixi.toml b/pixi.toml index bb7122f..384257b 100644 --- a/pixi.toml +++ b/pixi.toml @@ -1,4 +1,4 @@ -[project] +[workspace] channels = ["conda-forge"] name = "metadata-schema" platforms = ["linux-64", "osx-64", "win-64"] diff --git a/schemas/general/chemical_identifiers.json b/schemas/general/chemical_identifiers.json new file mode 100644 index 0000000..a29f3a1 --- /dev/null +++ b/schemas/general/chemical_identifiers.json @@ -0,0 +1,25 @@ +{ + "$schema": "http://json-schema.org/draft-07/schema#", + "$id": "https://raw.githubusercontent.com/echemdb/metadata-schema/main/schemas/general/component.json", + "allOf": [{ "$ref": "#/definitions/ChemicalIdentifiers" }], + "definitions": { + "ChemicalIdentifiers": { + "type": "object", + "additionalProperties": true, + "properties": { + "cas": { + "type": "string", + "description": "The CAS identifier of the chemical." + }, + "inchi": { + "type": "string", + "description": "The InChi of the chemical" + }, + "inchikey": { + "type": "string", + "description": "The InChiKey of the chemical" + } + } + } + } +} diff --git a/schemas/general/component.json b/schemas/general/component.json index 16eea32..7e16565 100644 --- a/schemas/general/component.json +++ b/schemas/general/component.json @@ -11,6 +11,9 @@ "type": "string", "description": "A unique identifier." }, + "chemicalIdentifiers": { + "$ref": "../general/chemical_identifiers.json#/definitions/ChemicalIdentifiers" + }, "concentration": { "$ref": "../general/quantity.json#/definitions/Quantity" },