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MassBank / MassBank-data

Official repository of open data MassBank records
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Updated CE spectra. Corrected QTOF data, removed extra data. #105

Closed nilshoffmann closed 4 years ago

nilshoffmann commented 4 years ago

Unfortunately, the original submission contained mislabeled QTOF data and also contained some extra files that have now been removed. According to the comment in #104 I have deprecated the old records and have added the corrected ones as new records with higher accession number.

Also, for some of the mediators, I have corrected the CHEBI / PUBCHEM links to point to the non-labeled compounds and / or neutral form, while the rest of the record still follows the regular MassBank conventions.

Validation checks run and only report InChI warnings concerning omission of undefined stereo.

schymane commented 4 years ago

Great, thanks! Waiting on travis build ...