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MassBank / MassBank-web

The web server application and directly connected components for a MassBank web server
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Inclusion of the scan range in the specification and in the search filter #138

Open tsufz opened 5 years ago

tsufz commented 5 years ago

Hi, As follow up to a discussion of Herbert and Martin, they suggest to include the scan range as a new tag in the record format, e.g. AC$MASS_SPECTROMETRY: SCAN_RANGE MS2 100-1000

Alternatively, it could be the smallest scan mass used such as: AC$MASS_SPECTROMETRY: MIN_SCAN_Mass MS2 100

This is especially important for Orbitrap CID spectra, in which small ions maybe discriminated because of the lower mass cutoff (1/3 precursor mass). Those peaks are available in similar spectra of QTofs oder QExs. The consequence is a lower match score. In the follow up it would be make sense to adapt the search filter in order to allow filtering to the real scan window. An example, I acquire a scan range 50-100 m/z with peaks at 75-80 m/z, but search only in the range 100-300 m/z which may get a better match.

schymane commented 5 years ago

Additional request from Randolph also to be able to restrict the scan range for the search as well, e.g. if we aquired with mz > 80, it would be great to be able to limit the search to not consider peaks below 80 as penalizing the match ... Looks like this is not currently possible at https://massbank.eu/MassBank/Search

he-ob commented 5 years ago

@schymane are discussing this now; we should also include this in RMassBank workflows if possible, as well as in the MassBank record specification