Stores information about an isotopic cluster (i.e. potential peptide charge variants) More...

#include <OpenMS/DATASTRUCTURES/IsotopeCluster.h>

Collaboration diagram for IsotopeCluster:

Classes
struct	ChargedIndexSet
	Index set with associated charge estimate. More...

Public Types
typedef std::pair< Size, Size >	IndexPair
	An index pair typically representing (scan_index, peak_index) in an MSExperiment. More...

typedef std::set< IndexPair >	IndexSet
	A set of index pairs, usually referring to peaks in an MSExperiment. More...

Public Member Functions
	IsotopeCluster ()
	Default constructor. More...

Public Attributes
ChargedIndexSet	peaks
	Peaks in this cluster, with their charge state information. More...

std::vector< Size >	scans
	The scan indices where this cluster appears. More...

Detailed Description

Stores information about an isotopic cluster (i.e. potential peptide charge variants)

An isotopic cluster represents a group of related peaks that likely originate from the same peptide but with different isotopic compositions. This structure stores the indices of these peaks and the scans they appear in, along with charge state information when available.

The structure is typically used in mass spectrometry data analysis to group related peaks and track their charge states for further processing.

Member Typedef Documentation

◆ IndexPair

typedef std::pair<Size, Size> IndexPair

An index pair typically representing (scan_index, peak_index) in an MSExperiment.

The first value usually refers to the scan/spectrum index, while the second value refers to the peak index within that scan/spectrum.

◆ IndexSet

typedef std::set<IndexPair> IndexSet

A set of index pairs, usually referring to peaks in an MSExperiment.

This collection stores unique pairs of indices that point to specific peaks in specific scans of a mass spectrometry experiment.

Constructor & Destructor Documentation

◆ IsotopeCluster()

IsotopeCluster ( )

inline

Default constructor.

Initializes an empty isotope cluster with no peaks and no scans

Member Data Documentation

◆ peaks

ChargedIndexSet peaks

Peaks in this cluster, with their charge state information.

◆ scans

std::vector<Size> scans

The scan indices where this cluster appears.

Classes

Public Types

Public Member Functions

Public Attributes