ChromatogramTools Class Reference [Kernel]

Conversion class to interconvert chromatograms. More...

#include <OpenMS/KERNEL/ChromatogramTools.h>

List of all members.

Public Member Functions
Constructors and destructors
	ChromatogramTools ()
	default constructor
	ChromatogramTools (const ChromatogramTools &)
	copy constructor
virtual	~ChromatogramTools ()
	destructor
Accessors
template<typename ExperimentType >
void	convertChromatogramsToSpectra (ExperimentType &exp)
	converts the chromatogram to a list of spectra with instrument settings SRM
template<typename ExperimentType >
void	convertSpectraToChromatograms (ExperimentType &exp, bool remove_spectra=false)
	converts e.g. SRM spectra to chromatograms

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Detailed Description

Conversion class to interconvert chromatograms.

There are basically two methods implemented, conversion of chromatograms into spectra representation and vice versa.

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Constructor & Destructor Documentation

ChromatogramTools

(

)

[inline]

default constructor

ChromatogramTools

(

const ChromatogramTools &

)

[inline]

copy constructor

virtual ~ChromatogramTools

(

)

[inline, virtual]

destructor

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Member Function Documentation

void convertChromatogramsToSpectra

(

ExperimentType &

exp

)

[inline]

converts the chromatogram to a list of spectra with instrument settings SRM

This conversion may be necessary as most of the spectra formats do not support chromatograms, except of mzML. However, most formats support e.g. SRM chromatogram as a list of spectra with instrument settings SRM and a separate spectrum for each data point. The disadvantage of storing chromatograms in spectra is its exhaustive memory consumption.

References Peak2D::setMZ(), InstrumentSettings::SIM, and InstrumentSettings::SRM.

void convertSpectraToChromatograms	(	ExperimentType &	exp,
		bool	remove_spectra = false
	)			[inline]

converts e.g. SRM spectra to chromatograms

This conversion is necessary to convert chromatograms, e.g. from SRM or MRM experiments to real chromatograms. mzML 1.1.0 has support for chromatograms which can be stored much more efficiently than spectra based chromatograms. However, most other file formats do not support chromatograms.

Parameters:

	exp	the experiment to be converted.
	remove_spectra	if set to true, the chromatogram spectra are removed from the experiment.

References LOG_WARN, ChromatogramSettings::SELECTED_REACTION_MONITORING_CHROMATOGRAM, Product::setMZ(), and Peak2D::setRT().