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MassBank / MassBank2NIST

A converter between MassBank and NIST (and Bruker .library) formats and back
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Truncated exact masses in SU000015.txt #25

Open schymane opened 9 years ago

schymane commented 9 years ago

AC$INSTRUMENT: Bruker LTQ Orbitrap XL Thermo Scientific (OK, ignoring the Bruker, these are Eawag Orbi spectra): PK$PEAK: m/z int. rel.int. 77.04 1 1 85.04 1 1 104.05 5 5 These peaks are truncated (should be 4 decimal places). I'd say already in the *.library (most other of our Orbi spectra look fine). Reject?

sneumann commented 9 years ago

Library file has just two decimals, nothing I could do: Num Peaks: 6 77.04 1 85.04 1 104.05 5 119.06 7 160.09 83 188.08 999

I had added the "Bruker " prefix to the instruments because of issue #8 . With cross-vendor libraries I'd need to remove that.

uchem-massbank commented 9 years ago

In this case, reject Thermo (or non-Bruker) files? All of these were Eawag spectra already in MassBank…

From: sneumann [mailto:notifications@github.com] Sent: Donnerstag, 20. November 2014 14:22 To: MassBank/MassBank2NIST Subject: Re: [MassBank2NIST] Truncated exact masses in SU000015.txt (#25)

Library file has just two decimals, nothing I could do: Num Peaks: 6 77.04 1 85.04 1 104.05 5 119.06 7 160.09 83 188.08 999

I had added the "Bruker " prefix to the instruments because of issue #8https://github.com/MassBank/MassBank2NIST/issues/8 . With cross-vendor libraries I'd need to remove that.

— Reply to this email directly or view it on GitHubhttps://github.com/MassBank/MassBank2NIST/issues/25#issuecomment-63806610.