consideration of hydrate components in the yaml file

echemdb / metadata-schema

Metadata schema describing electrochemical data

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consideration of hydrate components in the yaml file #28

Open TheOpenBIts opened 1 year ago

TheOpenBIts commented 1 year ago

How should 'hydrate components' be described and listed in the YAML file? Labeling the key 'name' with 'CuSO4*5H2O' is probably inappropriate? What about a template extension with an additional key: hydrate: [value: 5, unit: mol]?

DunklesArchipel commented 1 year ago

As long as we do not use the CID or the InChI as a unique identifier we can use the name commonly suggested on PubChem: https://pubchem.ncbi.nlm.nih.gov/compound/24463

Hence your compound would be named CuSO4.5H2O