MultiplexIsotopicPeakPattern Class Reference

data structure for pattern of isotopic peaks More...

#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/MultiplexIsotopicPeakPattern.h>

Public Member Functions
	MultiplexIsotopicPeakPattern (int c, int ppp, MultiplexDeltaMasses ms, int msi)
	constructor More...
int	getCharge () const
	returns charge More...
int	getPeaksPerPeptide () const
	returns peaks per peptide More...
MultiplexDeltaMasses	getMassShifts () const
	returns mass shifts More...
int	getMassShiftIndex () const
	returns mass shift index More...
unsigned	getMassShiftCount () const
	returns number of mass shifts i.e. the number of peptides in the multiplet More...
double	getMassShiftAt (size_t i) const
	returns mass shift at position i More...
double	getMZShiftAt (size_t i) const
	returns m/z shift at position i More...
unsigned	getMZShiftCount () const
	returns number of m/z shifts More...

Private Attributes
std::vector< double >	mz_shifts_
	m/z shifts between isotopic peaks (number of mz_shifts_ = peaks_per_peptide_ * number of mass_shifts_) More...
int	charge_
	charge More...
int	peaks_per_peptide_
	number of isotopic peaks in each peptide More...
MultiplexDeltaMasses	mass_shifts_
	mass shifts between peptides (including zero mass shift for first peptide) More...
int	mass_shift_index_
	index in mass shift list More...

Detailed Description

data structure for pattern of isotopic peaks

Groups of peptides appear as characteristic patterns of isotopic peaks in MS1 spectra. For example, for an Arg6 labeled SILAC peptide pair of charge 2+ with three isotopic peaks we expect peaks at relative m/z shifts of 0, 0.5, 1, 3, 3.5 and 4 Th.

Constructor & Destructor Documentation

MultiplexIsotopicPeakPattern()

MultiplexIsotopicPeakPattern	(	int	c,
		int	ppp,
		MultiplexDeltaMasses	ms,
		int	msi
	)

constructor

Member Function Documentation

getCharge()

int getCharge

(

)

const

returns charge

getMassShiftAt()

double getMassShiftAt

(

size_t

i

)

const

returns mass shift at position i

getMassShiftCount()

unsigned getMassShiftCount

(

)

const

returns number of mass shifts i.e. the number of peptides in the multiplet

getMassShiftIndex()

int getMassShiftIndex

(

)

const

returns mass shift index

getMassShifts()

MultiplexDeltaMasses getMassShifts

(

)

const

returns mass shifts

getMZShiftAt()

double getMZShiftAt

(

size_t

i

)

const

returns m/z shift at position i

getMZShiftCount()

unsigned getMZShiftCount

(

)

const

returns number of m/z shifts

getPeaksPerPeptide()

int getPeaksPerPeptide

(

)

const

returns peaks per peptide

Member Data Documentation

charge_

int charge_

private

charge

mass_shift_index_

int mass_shift_index_

private

index in mass shift list

mass_shifts_

MultiplexDeltaMasses mass_shifts_

private

mass shifts between peptides (including zero mass shift for first peptide)

mz_shifts_

std::vector<double> mz_shifts_

private

m/z shifts between isotopic peaks (number of mz_shifts_ = peaks_per_peptide_ * number of mass_shifts_)

peaks_per_peptide_

int peaks_per_peptide_

private

number of isotopic peaks in each peptide