search

MassBank / MassBank2NIST

A converter between MassBank and NIST (and Bruker .library) formats and back
2 stars 2 forks source link

The precursor_mz "-1" is misleading #11

Open sneumann opened 9 years ago

sneumann commented 9 years ago

The precursor_mz "-1" is misleading and this actually looks like it came through the auto-filled in value from the Bruker library. Does this "-1" have a meaning, or can this be filled in correctly/automatically somehow? This should be "known" by the Bruker software I guess.

sneumann commented 9 years ago

Needs discussion with MassBank team about best practice, also applies to MSe, MSall

schymane commented 9 years ago

Another "problem" is at the moment the precursor ion is "hard-coded" based on the polarity given in e.g. IonPolarity: pos. So right now we have to assume that IonPolarity: pos = M+H+ and IonPolarity: neg = M-H-. However, we all know this is not always the case - is it possible to get an entry that would tell us what the precursor ion type is (we do not want to have to start guessing this from the precursor mass).

This is also not yet available and we’ll consider that for a future version