OSWPeakGroup Class Reference

#include <OpenMS/DATASTRUCTURES/OSWData.h>

Collaboration diagram for OSWPeakGroup:

Public Member Functions
	OSWPeakGroup ()=default
	just a dummy feature to allow for acceptor output values etc
	OSWPeakGroup (const float rt_experimental, const float rt_left_width, const float rt_right_width, const float rt_delta, std::vector< UInt32 > &&transition_ids, const float q_value=-1)
	custom c'tor which fills all the members with data; all members are read-only
	OSWPeakGroup (const OSWPeakGroup &rhs)=default
	Copy c'tor.
OSWPeakGroup &	operator= (const OSWPeakGroup &rhs)=default
	copy assignment
	OSWPeakGroup (OSWPeakGroup &&rhs)=default
	move c'tor
OSWPeakGroup &	operator= (OSWPeakGroup &&rhs)=default
	move assignment
float	getRTExperimental () const
	observed RT apex position in seconds of the feature
float	getRTLeftWidth () const
	RT position in seconds of the left border.
float	getRTRightWidth () const
	RT position in seconds of the right border.
float	getRTDelta () const
	RT difference in seconds to the expected RT.
float	getQValue () const
	this might return QVALUE_MISSING if q-value is not annotated in the OSW file
const std::vector< UInt32 > &	getTransitionIDs () const
	get the transition ids (can be mapped to the chromatogram XICs in sqMass data)

Static Public Attributes
static constexpr float	QVALUE_MISSING = -1
	fallback value of getQValue() if .osw file did not undergo pyProphet

Private Attributes
float	rt_experimental_ { 0 }
	rt apex of this feature in seconds (averaged across all transitions)
float	rt_left_width_ { 0 }
	rt start in seconds
float	rt_right_width_ { 0 }
	rt end in seconds
float	rt_delta_ { 0 }
	rt offset from expected distance
float	q_value_ { -1 }
	optional Q-value from pyProphet; equals -1 if not set;
std::vector< UInt32 >	transition_ids_

Detailed Description

A peak group (also called feature) is defined on a small RT range (leftWidth to rightWidth) in a group of extracted transitions (chromatograms). The same transitions can be used to defined multiple (usually non-overlapping in RT) peak groups, of which usually only one is correct (lowest q-value).

Constructor & Destructor Documentation

OSWPeakGroup() [1/4]

OSWPeakGroup ( )

default

just a dummy feature to allow for acceptor output values etc

OSWPeakGroup() [2/4]

OSWPeakGroup	(	const float	rt_experimental,
		const float	rt_left_width,
		const float	rt_right_width,
		const float	rt_delta,
		std::vector< UInt32 > &&	transition_ids,
		const float	q_value = -1
	)

custom c'tor which fills all the members with data; all members are read-only

OSWPeakGroup() [3/4]

OSWPeakGroup ( const OSWPeakGroup &  rhs )

default

Copy c'tor.

OSWPeakGroup() [4/4]

OSWPeakGroup ( OSWPeakGroup &&  rhs )

default

move c'tor

Member Function Documentation

getQValue()

float getQValue ( ) const

inline

this might return QVALUE_MISSING if q-value is not annotated in the OSW file

getRTDelta()

float getRTDelta ( ) const

inline

RT difference in seconds to the expected RT.

getRTExperimental()

float getRTExperimental ( ) const

inline

observed RT apex position in seconds of the feature

getRTLeftWidth()

float getRTLeftWidth ( ) const

inline

RT position in seconds of the left border.

getRTRightWidth()

float getRTRightWidth ( ) const

inline

RT position in seconds of the right border.

getTransitionIDs()

const std::vector< UInt32 > & getTransitionIDs ( ) const

inline

get the transition ids (can be mapped to the chromatogram XICs in sqMass data)

operator=() [1/2]

OSWPeakGroup & operator= ( const OSWPeakGroup &  rhs )

default

copy assignment

operator=() [2/2]

OSWPeakGroup & operator= ( OSWPeakGroup &&  rhs )

default

move assignment

Member Data Documentation

q_value_

float q_value_ { -1 }

private

optional Q-value from pyProphet; equals -1 if not set;

QVALUE_MISSING

constexpr float QVALUE_MISSING = -1

staticconstexpr

fallback value of getQValue() if .osw file did not undergo pyProphet

rt_delta_

float rt_delta_ { 0 }

private

rt offset from expected distance

rt_experimental_

float rt_experimental_ { 0 }

private

rt apex of this feature in seconds (averaged across all transitions)

rt_left_width_

float rt_left_width_ { 0 }

private

rt start in seconds

rt_right_width_

float rt_right_width_ { 0 }

private

rt end in seconds

transition_ids_

std::vector<UInt32> transition_ids_

private