[Psidev-ms-dev] Lockmass / (Re)calibration data

[Steffen N. <sne...@ip...>]

Hi,

as discussed during the call today, there is some need to clarify 
on calibration and in particular on (waters) lockmass handling.

There are two possible scenarios to be distinguished:

1) The data exported to mzML has been recalibrated 
   by the instrument software or the converter, 
   and should say so with an according <dataProcessing> element.

2) If the calibration spectra are included in the raw data,
   either interleaved with the other spectra, or e.g. at the end 
   of the chromatographic run. They SHOULD be flagged as such, 
   because the could interfere with other processing steps. 
   This can be done with the CV parameter "calibration spectrum". 
   The value of this CV parameter usually describes the calibrant.

[Term]
id: MS:1000XXX
name: calibration spectrum
def: "Spectrum measured from known substance(s), to recalibrate other spectra in the measurement" [PSI:MS]
synonym: "lockmass spectrum" EXACT []
is_a: MS:1000499 ! spectrum attribute

3) Can someone with waters experience please suggest CV Terms 
   which are able to handle the waters functions ? I have no experience here.

Yours,
Steffen




-- 
IPB Halle                    AG Massenspektrometrie & Bioinformatik
Dr. Steffen Neumann          http://www.IPB-Halle.DE
Weinberg 3                   http://msbi.bic-gh.de
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                                  +49 (0) 345 5582 - 0
sneumann(at)IPB-Halle.DE     Fax. +49 (0) 345 5582 - 1409