OpenMS
MultiplexIsotopicPeakPattern Class Reference

data structure for pattern of isotopic peaks More...

#include <OpenMS/FEATUREFINDER/MultiplexIsotopicPeakPattern.h>

Collaboration diagram for MultiplexIsotopicPeakPattern:
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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