SwathMapMassCorrection Class Reference

A class containing correction functions for Swath MS maps. More...

#include <OpenMS/ANALYSIS/OPENSWATH/SwathMapMassCorrection.h>

Static Public Member Functions
static void	correctMZ (OpenMS::MRMFeatureFinderScoring::TransitionGroupMapType &transition_group_map, std::vector< OpenSwath::SwathMap > &swath_maps, std::string corr_type, double mz_extr_window=0.05, bool ppm=false)
	Correct the m/z values of a SWATH map based on the RT-normalization peptides. More...

Detailed Description

A class containing correction functions for Swath MS maps.

This class can use a set of pre-determined points in a Swath-MS map to correct all maps according to the m/z shift found in those fixed points.

Member Function Documentation

correctMZ()

static void correctMZ ( OpenMS::MRMFeatureFinderScoring::TransitionGroupMapType &  transition_group_map, std::vector< OpenSwath::SwathMap > &  swath_maps, std::string  corr_type, double  mz_extr_window = 0.05, bool  ppm = false  )

static

Correct the m/z values of a SWATH map based on the RT-normalization peptides.

This extracts the full spectra at the most likely elution time of the calibrant masses and fits a regression curve to correct for a possible mass shift of the empirical masses vs the theoretically expected masses. Several types of regressions are available (see below corr_type parameter).

The function will replace the pointers stored in swath_maps with a transforming map that will contain corrected m/z values.

Parameters

transition_group_map	A MRMFeatureFinderScoring result map
swath_maps	The raw swath maps from the current run
corr_type	Regression type, one of "none", "unweighted_regression", "weighted_regression", "quadratic_regression", "quadratic_regression_delta_ppm"