OpenMS  2.8.0
Public Member Functions | Static Public Attributes | Private Attributes | List of all members
OSWPeakGroup Class Reference

#include <OpenMS/DATASTRUCTURES/OSWData.h>

Collaboration diagram for OSWPeakGroup:
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Public Member Functions

 OSWPeakGroup ()=default
 just a dummy feature to allow for acceptor output values etc More...
 
 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 More...
 
 OSWPeakGroup (const OSWPeakGroup &rhs)=default
 Copy c'tor. More...
 
OSWPeakGroupoperator= (const OSWPeakGroup &rhs)=default
 copy assignment More...
 
 OSWPeakGroup (OSWPeakGroup &&rhs)=default
 move c'tor More...
 
OSWPeakGroupoperator= (OSWPeakGroup &&rhs)=default
 move assignment More...
 
float getRTExperimental () const
 observed RT apex position in seconds of the feature More...
 
float getRTLeftWidth () const
 RT position in seconds of the left border. More...
 
float getRTRightWidth () const
 RT position in seconds of the right border. More...
 
float getRTDelta () const
 RT difference in seconds to the expected RT. More...
 
float getQValue () const
 this might return QVALUE_MISSING if q-value is not annotated in the OSW file More...
 
const std::vector< UInt32 > & getTransitionIDs () const
 get the transition ids (can be mapped to the chromatogram XICs in sqMass data) More...
 

Static Public Attributes

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

Private Attributes

float rt_experimental_ { 0 }
 rt apex of this feature in seconds (averaged across all transitions) More...
 
float rt_left_width_ { 0 }
 rt start in seconds More...
 
float rt_right_width_ { 0 }
 rt end in seconds More...
 
float rt_delta_ { 0 }
 rt offset from expected distance More...
 
float q_value_ { -1 }
 optional Q-value from pyProphet; equals -1 if not set; More...
 
std::vector< UInt32transition_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