Inconsistent ionisation method in *.library

MassBank / MassBank2NIST

A converter between MassBank and NIST (and Bruker .library) formats and back

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Inconsistent ionisation method in *.library #21

Open sneumann opened 9 years ago

sneumann commented 9 years ago

*.library as exported from LibraryEditor 4.2-363 contains

IoniMethod: bbCID/isCID
IoniMethod: ESI

Don't mix ionisation and isolation methods into the same field. I'd say that's a Bruker issue.

schymane commented 9 years ago

Well, it is pretty easy to pick what is what, right? SU000008.txt AC$MASS_SPECTROMETRY: IONIZATION bbCID/isCID is clearly wrong. IoniMethod: bbCID/isCID => MS_TYPE IoniMethod: ESI => IONIZATION ESI

And someone should write to Bruker to suggest they have two different field names?