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The keywords in the GOLM msp style are currently not supported.
We need to add a column GOLM to the export function and include the mapping for the following keys
Synon: METB InChI -> InChI
Synon: METB InChIKey -> InChIKey
Synon: RI: 986,12 -> retention_index: 986.12 has to be handled with the different decimal sign
Synon: MST N -> compound_name
MW -> exact_mass
Synon: METB CAS -> casno
Synon: METB KEGG -> kegg
Synon: METB N: -> synonyms -> these should all be written into a list as they are present multiple times.
Synon: METB CLASS -> class
I think those should cover most usecases. Those keywords have then also be added to the accepted keywords list and the handling of multiple : in the metadata keys needs to be handled.
The keywords in the GOLM msp style are currently not supported.
We need to add a column
GOLM
to the export function and include the mapping for the following keysSynon: METB InChI
->InChI
Synon: METB InChIKey
->InChIKey
Synon: RI: 986,12
->retention_index: 986.12
has to be handled with the different decimal signSynon: MST N
->compound_name
MW
->exact_mass
Synon: METB CAS
->casno
Synon: METB KEGG
->kegg
Synon: METB N:
->synonyms
-> these should all be written into a list as they are present multiple times.Synon: METB CLASS
->class
I think those should cover most usecases. Those keywords have then also be added to the
accepted keywords
list and the handling of multiple:
in the metadata keys needs to be handled.Example Spectrum:
Regarding the synonyms, basically this
should be parsed to this:
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