OpenMS
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ExternalCalibration

Performs an mass recalibration on an MS experiment using an external calibration function.

pot. predecessor tools → ExternalCalibration → pot. successor tools
PeakPickerWavelet any tool operating on MS peak data
(in mzML format)
FeatureFinderCentroided

Recalibrates an MS experiment globally using a constant, linear or quadratic calibration on the observed ppm error, i.e. using offset=-5, slope=0, power=0 assumes the observed data has -5 ppm decalibration, i.e. the observed m/z is too small and should be increased by 5 ppm! Slope and power are coefficients for the observed m/z, i.e. y = offset + x * slope + x * x * power, where x is the observed m/z and y is the resulting mass correction in ppm. Usually slope and offset are very small (< 0.01). If you only want a 'rough' recalibration, using offset is usually sufficient.

The calibration function is applied to all scans (with the desired level, see below), i.e. time dependent recalibration cannot be modeled.

The user can select what MS levels are subjected to calibration. Spectra with other MS levels remain unchanged. Calibration must be done once for each mass analyzer.

Either raw or centroided data can be used as input. The command line parameters of this tool are:

INI file documentation of this tool: