search

MassBank / MassBank2NIST

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

bbCID: do we need "processing"? #26

Open schymane opened 9 years ago

schymane commented 9 years ago

ACCESSION: SU000001 RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; ; CE:10 eV; [M+H]+ CH$EXACT_MASS: 0.0000 (damn, it's got to be more than 0). CH$NAME: Sulfamethoxazole so, according to: http://www.chemspider.com/Chemical-Structure.5138.html Monoisotopic mass: 253.052109 Da

The peaklist goes up to 935.6302 1 1 and contains 58!!!!! peaks above 254.0597. What's more, the peaks around 254 show obvious noise. 254.0597 999 999 254.5761 4 4 255.0624 127 127 256.0560 41 41 256.8515 1 1 Mass defect of 0.57 and 0.85 unlikely at that mz.

sneumann commented 9 years ago

The sulfas.library has no chemical information on Name: Sulfamethoxazole. Won't validate without formula. Skip such entries ?

I don't want to have any processing in this converter. This either belongs into Bruker Software, or one could use RMassBank to read, filter, process (and calibrate ?) the converted records.

schymane commented 9 years ago

I’m just composing a longer email (not issue) covering exactly this :-)

From: sneumann [mailto:notifications@github.com] Sent: Donnerstag, 20. November 2014 14:18 To: MassBank/MassBank2NIST Cc: Schymanski, Emma Subject: Re: [MassBank2NIST] bbCID: do we need "processing"? (#26)

The sulfas.library has no chemical information on Name: Sulfamethoxazole. Won't validate without formula. Skip such entries ?

I don't want to have any processing in this converter. This either belongs into Bruker Software, or one could use RMassBank to read, filter, process (and calibrate ?) the converted records.

— Reply to this email directly or view it on GitHubhttps://github.com/MassBank/MassBank2NIST/issues/26#issuecomment-63806078.