| OpenMS 2.5.0

Public Member Functions | Private Attributes | List of all members
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