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MassBank / MassBank-data

Official repository of open data MassBank records
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DO NOT MERGE #252

Closed sneumann closed 2 months ago

sneumann commented 6 months ago

test upload for validation

meier-rene commented 4 months ago

Hi, there are some issues with these records. First issue is the RECORD_TITLE line. We use ; as field separator. Instead of RECORD_TITLE: Annotated; Tryptophan; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset I suggest something like: RECORD_TITLE: Tryptophan - Annotated; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset. If you want to indicate, that the measured spectrum is not from a standard compound you can also follow the suggestions from https://pubs.acs.org/doi/10.1021/es5002105 and use something like COMMENT: CONFIDENCE Probable structure by library spectrum match (Level 2a) or similar. There is already a number of records using this notation. A minor issue appears in MSBNK-SMB_Measured-HSA002P0203001.txt: You can not mix structural identifier with different stereo chemistry. The InChI is describing a molecule with stereo chemistry while the SMILES is without. You need to choose a identical molecular structure. During validation these entries are compared with each other and are not accepted if they do not match. I think these are all minor issues and are not too complicated to fix.

meier-rene commented 2 months ago

There has been already one contribution from Shin-Massbank. I think this is not needed any more. I will close it.