OpenMS
PeakGroup Class Reference

Class describing a deconvolved mass. A mass contains multiple (LogMz) peaks of different charges and isotope indices. PeakGroup is the set of such peaks representing a single monoisotopic mass. PeakGroup also contains features that define the quality of it. It is used by Qscore calculation. DeconvolvedSpectrum consists of PeakGroups. More...

#include <OpenMS/ANALYSIS/TOPDOWN/PeakGroup.h>

Collaboration diagram for PeakGroup:
[legend]

Public Types

enum  TargetDummyType { target = 0 , charge_dummy , noise_dummy , isotope_dummy }
 target dummy type of PeakGroup. This specifies if a PeakGroup is a target (0), charge dummy (1), noise dummy (2), or isotope dummy (3). More...
 

Public Member Functions

 PeakGroup ()=default
 default constructor More...
 
 PeakGroup (int min_abs_charge, int max_abs_charge, bool is_positive)
 Constructor specifying charge range. More...
 
 ~PeakGroup ()=default
 default destructor More...
 
 PeakGroup (const PeakGroup &)=default
 copy constructor More...
 
 PeakGroup (PeakGroup &&other)=default
 move constructor More...
 
bool operator< (const PeakGroup &a) const
 comparison operators More...
 
bool operator> (const PeakGroup &a) const
 
bool operator== (const PeakGroup &a) const
 
PeakGroupoperator= (const PeakGroup &t)=default
 assignment operator More...
 
void updateMonoMassAndIsotopeIntensities ()
 add monoisotopic indices of peaks by offset and discard negative isotope peaks. Total intensity is also updated More...
 
int updateQscore (std::vector< LogMzPeak > &noisy_peaks, const FLASHDeconvHelperStructs::PrecalculatedAveragine &avg, double min_cos, int allowed_iso_error=1)
 Update Qscore. Cosine and SNRs are also updated. More...
 
std::vector< LogMzPeakrecruitAllPeaksInSpectrum (const MSSpectrum &spec, double tol, const FLASHDeconvHelperStructs::PrecalculatedAveragine &avg, double mono_mass, const std::unordered_set< double > &excluded_peak_mzs)
 given a monoisotopic mass, recruit raw peaks from the raw input spectrum and add to this peakGroup. This is a bit time-consuming and is done for only a small number of selected high-quality peakgroups. More...
 
bool isSignalMZ (double mz, double tol) const
 determine is an mz is a signal of this peakgroup. Input tol is ppm tolerance (e.g., 10.0 for 10ppm tolerance). Assume logMzPeaks are sorted. More...
 
void setScanNumber (int scan_number)
 set scan number More...
 
void setChargeIsotopeCosine (int abs_charge, float cos)
 set per abs_charge isotope cosine More...
 
void setAbsChargeRange (int min_abs_charge, int max_abs_charge)
 set min_abs_charge and max_abs_charge charge range More...
 
void setIsotopeCosine (float cos)
 set isotope cosine score More...
 
void setRepAbsCharge (int max_snr_abs_charge)
 set representative max_snr_abs_charge More...
 
void setMonoisotopicMass (double mono_mass)
 set monoisotopic mass More...
 
void Qscore (float qscore)
 set Q score - for FLASHIda log file parsing More...
 
void setChargeScore (float charge_score)
 set charge score - for FLASHIda log file parsing More...
 
void setAvgPPMError (float error)
 set average mass ppm error More...
 
void setSNR (float snr)
 set SNR manually - for FLASHIda log file parsing More...
 
void setChargeSNR (int abs_charge, float c_snr)
 set charge SNR manually - for FLASHIda log file parsing More...
 
void setTargeted ()
 set if it is targeted More...
 
int getScanNumber () const
 get scan number More...
 
double getMonoMass () const
 get monoisotopic mass More...
 
float getIntensity () const
 get intensity More...
 
float getChargeSNR (int abs_charge) const
 get per abs_charge SNR More...
 
float getChargeIsotopeCosine (int abs_charge) const
 get per abs_charge isotope cosine More...
 
float getChargeIntensity (int abs_charge) const
 get per abs_charge intenstiy More...
 
std::tuple< double, double > getRepMzRange () const
 get mz range that results in max Qscore More...
 
std::tuple< double, double > getMzRange (int abs_charge) const
 get mz range of the charge More...
 
std::tuple< int, int > getAbsChargeRange () const
 get charge range - the actual charge values More...
 
const std::vector< float > & getIsotopeIntensities () const
 get per isotope intensities More...
 
float getIsotopeCosine () const
 get isotopic cosine score More...
 
int getRepAbsCharge () const
 get representative charge More...
 
float getQscore () const
 get Q score More...
 
float getSNR () const
 get total SNR More...
 
float getChargeScore () const
 get charge score More...
 
float getAvgPPMError () const
 get average mass ppm error; More...
 
float getAvgDaError () const
 get average mass ppm error; More...
 
bool isPositive () const
 get if it is positive mode More...
 
bool isTargeted () const
 get if it is targeted More...
 
PeakGroup::TargetDummyType getTargetDummyType () const
 get the target dummy type of this More...
 
void setTargetDummyType (PeakGroup::TargetDummyType index)
 for this PeakGroup, specify the target dummy type. More...
 
float getQvalue (PeakGroup::TargetDummyType target_dummy_type=PeakGroup::TargetDummyType::target) const
 
void setQvalue (float q, PeakGroup::TargetDummyType target_dummy_type)
 
void setIsotopeDaDistance (double d)
 set distance between consecutive isotopes More...
 
double getIsotopeDaDistance () const
 get distance between consecutive isotopes More...
 
int getMinNegativeIsotopeIndex () const
 get minimum neagative isotope index More...
 
void setIndex (uint i)
 set index of this peak group More...
 
uint getIndex () const
 get index of this peak group More...
 
std::vector< FLASHDeconvHelperStructs::LogMzPeak >::const_iterator begin () const noexcept
 iterators for the signal LogMz peaks in this PeakGroup More...
 
std::vector< FLASHDeconvHelperStructs::LogMzPeak >::const_iterator end () const noexcept
 
std::vector< FLASHDeconvHelperStructs::LogMzPeak >::iterator begin () noexcept
 
std::vector< FLASHDeconvHelperStructs::LogMzPeak >::iterator end () noexcept
 
const FLASHDeconvHelperStructs::LogMzPeakoperator[] (Size i) const
 
std::vector< FLASHDeconvHelperStructs::LogMzPeak >::const_iterator getNoisePeakBegin () const noexcept
 iterators for the noisy LogMz peaks in this PeakGroup More...
 
std::vector< FLASHDeconvHelperStructs::LogMzPeak >::const_iterator getNoisePeakEnd () const noexcept
 
std::vector< FLASHDeconvHelperStructs::LogMzPeak >::iterator getNoisePeakBegin () noexcept
 
std::vector< FLASHDeconvHelperStructs::LogMzPeak >::iterator getNoisePeakEnd () noexcept
 
void push_back (const FLASHDeconvHelperStructs::LogMzPeak &pg)
 vector operators for the LogMzPeaks in this PeakGroup More...
 
Size size () const noexcept
 
void reserve (Size n)
 
bool empty () const
 
void swap (std::vector< FLASHDeconvHelperStructs::LogMzPeak > &x)
 
void sort ()
 

Private Types

typedef FLASHDeconvHelperStructs::LogMzPeak LogMzPeak
 
typedef FLASHDeconvHelperStructs::PrecalculatedAveragine PrecalculatedAveragine
 

Private Member Functions

void updateChargeFitScoreAndChargeIntensities_ ()
 update chargefit score and also update per charge intensities here. More...
 
void updateAvgPPMError_ ()
 update avg ppm error More...
 
void updateAvgDaError_ ()
 update avg Da error More...
 
float getAbsPPMError_ (const LogMzPeak &p) const
 get ppm error of a logMzPeak More...
 
float getAbsDaError_ (LogMzPeak &p) const
 get Da error of a logMzPeak from the closest isotope More...
 
void updateSNR_ ()
 using signal and total (signal + noise) power, update SNR value More...
 
void clear_ ()
 clear peaks More...
 
void updatePerChargeInformation_ (const std::vector< LogMzPeak > &noisy_peaks)
 update per charge intensities, noise power, and squared intensities. used for SNR estimation More...
 
void updateChargeRange_ (std::vector< LogMzPeak > &noisy_peaks)
 update the charge range using the calculated per charge information More...
 
void updatePerChargeCos_ (const FLASHDeconvHelperStructs::PrecalculatedAveragine &avg)
 update per charge cosine values More...
 
float getNoisePeakPower_ (const std::vector< LogMzPeak > &noisy_peaks, const std::vector< LogMzPeak > &signal_peaks) const
 

Private Attributes

std::vector< FLASHDeconvHelperStructs::LogMzPeaklogMzpeaks_
 log Mz peaks More...
 
std::vector< FLASHDeconvHelperStructs::LogMzPeaknegative_iso_peaks_
 negative isotope index peaks More...
 
std::vector< float > per_charge_sum_signal_squared_
 per charge SNR, isotope cosine, and intensity vectors More...
 
std::vector< float > per_charge_noise_pwr_
 
std::vector< float > per_charge_cos_
 
std::vector< float > per_charge_int_
 
std::vector< float > per_charge_snr_
 
std::vector< float > per_isotope_int_
 per isotope intensity. More...
 
int min_abs_charge_ = 0
 charge range More...
 
int max_abs_charge_ = -1
 
uint index_ = 0
 peak group index More...
 
int scan_number_ = 0
 scan number More...
 
bool is_positive_ = false
 is positive or not More...
 
bool is_targeted_ = false
 if this peak group has been targeted More...
 
double monoisotopic_mass_ = -1.0
 information on the deconvolved mass More...
 
float intensity_ = 0
 
PeakGroup::TargetDummyType target_dummy_type_ = target
 index to specify if this peak_group is a target (0), an isotope dummy (1), a noise (2), or a charge dummy (3) More...
 
int min_negative_isotope_index_ = -1
 up to which negative isotope index should be considered. By considereing negative istoopes, one can reduce isotope index error. More...
 
double iso_da_distance_ = Constants::ISOTOPE_MASSDIFF_55K_U
 distance between consecutive isotopes. Can be different for dummys More...
 
int max_snr_abs_charge_ = -1
 scoring variables More...
 
float isotope_cosine_score_ = 0
 
float charge_score_ = 0
 
float qscore_ = .0f
 
float avg_ppm_error_ = 0
 
float avg_da_error_ = 0
 
float snr_ = 0
 
std::map< PeakGroup::TargetDummyType, float > qvalue_
 q values with different dummy types More...
 

Detailed Description

Class describing a deconvolved mass. A mass contains multiple (LogMz) peaks of different charges and isotope indices. PeakGroup is the set of such peaks representing a single monoisotopic mass. PeakGroup also contains features that define the quality of it. It is used by Qscore calculation. DeconvolvedSpectrum consists of PeakGroups.

Member Typedef Documentation

◆ LogMzPeak

◆ PrecalculatedAveragine

Member Enumeration Documentation

◆ TargetDummyType

target dummy type of PeakGroup. This specifies if a PeakGroup is a target (0), charge dummy (1), noise dummy (2), or isotope dummy (3).

Enumerator
target 
charge_dummy 
noise_dummy 
isotope_dummy 

Constructor & Destructor Documentation

◆ PeakGroup() [1/4]

PeakGroup ( )
default

default constructor

◆ PeakGroup() [2/4]

PeakGroup ( int  min_abs_charge,
int  max_abs_charge,
bool  is_positive 
)
explicit

Constructor specifying charge range.

Parameters
min_abs_chargemin Charge
max_abs_chargemax Charge
is_positivewhether MS is positive mode

◆ ~PeakGroup()

~PeakGroup ( )
default

default destructor

◆ PeakGroup() [3/4]

PeakGroup ( const PeakGroup )
default

copy constructor

◆ PeakGroup() [4/4]

PeakGroup ( PeakGroup &&  other)
default

move constructor

Member Function Documentation

◆ begin() [1/2]

std::vector<FLASHDeconvHelperStructs::LogMzPeak>::const_iterator begin ( ) const
noexcept

iterators for the signal LogMz peaks in this PeakGroup

◆ begin() [2/2]

std::vector<FLASHDeconvHelperStructs::LogMzPeak>::iterator begin ( )
noexcept

◆ clear_()

void clear_ ( )
private

clear peaks

◆ empty()

bool empty ( ) const

◆ end() [1/2]

std::vector<FLASHDeconvHelperStructs::LogMzPeak>::const_iterator end ( ) const
noexcept

◆ end() [2/2]

std::vector<FLASHDeconvHelperStructs::LogMzPeak>::iterator end ( )
noexcept

◆ getAbsChargeRange()

std::tuple<int, int> getAbsChargeRange ( ) const

get charge range - the actual charge values

◆ getAbsDaError_()

float getAbsDaError_ ( LogMzPeak p) const
private

get Da error of a logMzPeak from the closest isotope

◆ getAbsPPMError_()

float getAbsPPMError_ ( const LogMzPeak p) const
private

get ppm error of a logMzPeak

◆ getAvgDaError()

float getAvgDaError ( ) const

get average mass ppm error;

◆ getAvgPPMError()

float getAvgPPMError ( ) const

get average mass ppm error;

◆ getChargeIntensity()

float getChargeIntensity ( int  abs_charge) const

get per abs_charge intenstiy

◆ getChargeIsotopeCosine()

float getChargeIsotopeCosine ( int  abs_charge) const

get per abs_charge isotope cosine

◆ getChargeScore()

float getChargeScore ( ) const

get charge score

◆ getChargeSNR()

float getChargeSNR ( int  abs_charge) const

get per abs_charge SNR

◆ getIndex()

uint getIndex ( ) const

get index of this peak group

◆ getIntensity()

float getIntensity ( ) const

get intensity

◆ getIsotopeCosine()

float getIsotopeCosine ( ) const

get isotopic cosine score

◆ getIsotopeDaDistance()

double getIsotopeDaDistance ( ) const

get distance between consecutive isotopes

◆ getIsotopeIntensities()

const std::vector<float>& getIsotopeIntensities ( ) const

get per isotope intensities

◆ getMinNegativeIsotopeIndex()

int getMinNegativeIsotopeIndex ( ) const

get minimum neagative isotope index

◆ getMonoMass()

double getMonoMass ( ) const

get monoisotopic mass

◆ getMzRange()

std::tuple<double, double> getMzRange ( int  abs_charge) const

get mz range of the charge

◆ getNoisePeakBegin() [1/2]

std::vector<FLASHDeconvHelperStructs::LogMzPeak>::const_iterator getNoisePeakBegin ( ) const
noexcept

iterators for the noisy LogMz peaks in this PeakGroup

◆ getNoisePeakBegin() [2/2]

std::vector<FLASHDeconvHelperStructs::LogMzPeak>::iterator getNoisePeakBegin ( )
noexcept

◆ getNoisePeakEnd() [1/2]

std::vector<FLASHDeconvHelperStructs::LogMzPeak>::const_iterator getNoisePeakEnd ( ) const
noexcept

◆ getNoisePeakEnd() [2/2]

std::vector<FLASHDeconvHelperStructs::LogMzPeak>::iterator getNoisePeakEnd ( )
noexcept

◆ getNoisePeakPower_()

float getNoisePeakPower_ ( const std::vector< LogMzPeak > &  noisy_peaks,
const std::vector< LogMzPeak > &  signal_peaks 
) const
private

calculate noisy peak power. The goal of this function is to group noisy peaks that are possibly from the same molecule and sum their intensities before calculate power

Parameters
noisy_peaksnoisy peaks to calculate power
signal_peakssignal peaks - they may make a part of noisy isotopes
Returns
calculated noise power

◆ getQscore()

float getQscore ( ) const

get Q score

◆ getQvalue()

float getQvalue ( PeakGroup::TargetDummyType  target_dummy_type = PeakGroup::TargetDummyType::target) const

Get q values for different target_dummy_type. For charge, noise, isotope dummy types, q values corresponding to the type will be returned. For target (default), the final q value is calculated by summing the q values of all dummy types and returned.

Parameters
target_dummy_typeThis target_dummy_type_ specifies if a PeakGroup is a target (0), charge dummy (1), noise dummy (2), or isotope dummy (3)
Returns
Q value of the peakGroup

◆ getRepAbsCharge()

int getRepAbsCharge ( ) const

get representative charge

◆ getRepMzRange()

std::tuple<double, double> getRepMzRange ( ) const

get mz range that results in max Qscore

◆ getScanNumber()

int getScanNumber ( ) const

get scan number

◆ getSNR()

float getSNR ( ) const

get total SNR

◆ getTargetDummyType()

PeakGroup::TargetDummyType getTargetDummyType ( ) const

get the target dummy type of this

◆ isPositive()

bool isPositive ( ) const

get if it is positive mode

◆ isSignalMZ()

bool isSignalMZ ( double  mz,
double  tol 
) const

determine is an mz is a signal of this peakgroup. Input tol is ppm tolerance (e.g., 10.0 for 10ppm tolerance). Assume logMzPeaks are sorted.

◆ isTargeted()

bool isTargeted ( ) const

get if it is targeted

◆ operator<()

bool operator< ( const PeakGroup a) const

comparison operators

◆ operator=()

PeakGroup& operator= ( const PeakGroup t)
default

assignment operator

◆ operator==()

bool operator== ( const PeakGroup a) const

◆ operator>()

bool operator> ( const PeakGroup a) const

◆ operator[]()

const FLASHDeconvHelperStructs::LogMzPeak& operator[] ( Size  i) const

◆ push_back()

void push_back ( const FLASHDeconvHelperStructs::LogMzPeak pg)

vector operators for the LogMzPeaks in this PeakGroup

Referenced by TOPPFLASHDeconv::main_().

◆ Qscore()

void Qscore ( float  qscore)

set Q score - for FLASHIda log file parsing

Referenced by TOPPFLASHDeconv::main_().

◆ recruitAllPeaksInSpectrum()

std::vector<LogMzPeak> recruitAllPeaksInSpectrum ( const MSSpectrum spec,
double  tol,
const FLASHDeconvHelperStructs::PrecalculatedAveragine avg,
double  mono_mass,
const std::unordered_set< double > &  excluded_peak_mzs 
)

given a monoisotopic mass, recruit raw peaks from the raw input spectrum and add to this peakGroup. This is a bit time-consuming and is done for only a small number of selected high-quality peakgroups.

Parameters
specraw spectrum
tolmass tolerance
avgprecalculated averagine
mono_massmonoisotopic mass
excluded_peak_mzsmzs that will be included - only for dummy generation
Returns
returns the noisy peaks for this peakgroup - i.e., the raw peaks within the range of this peakGroup that are not matched to any istope of this peakGroup mass.

◆ reserve()

void reserve ( Size  n)

◆ setAbsChargeRange()

void setAbsChargeRange ( int  min_abs_charge,
int  max_abs_charge 
)

set min_abs_charge and max_abs_charge charge range

◆ setAvgPPMError()

void setAvgPPMError ( float  error)

set average mass ppm error

◆ setChargeIsotopeCosine()

void setChargeIsotopeCosine ( int  abs_charge,
float  cos 
)

set per abs_charge isotope cosine

◆ setChargeScore()

void setChargeScore ( float  charge_score)

set charge score - for FLASHIda log file parsing

◆ setChargeSNR()

void setChargeSNR ( int  abs_charge,
float  c_snr 
)

set charge SNR manually - for FLASHIda log file parsing

Referenced by TOPPFLASHDeconv::main_().

◆ setIndex()

void setIndex ( uint  i)

set index of this peak group

◆ setIsotopeCosine()

void setIsotopeCosine ( float  cos)

set isotope cosine score

◆ setIsotopeDaDistance()

void setIsotopeDaDistance ( double  d)

set distance between consecutive isotopes

◆ setMonoisotopicMass()

void setMonoisotopicMass ( double  mono_mass)

set monoisotopic mass

Referenced by TOPPFLASHDeconv::main_().

◆ setQvalue()

void setQvalue ( float  q,
PeakGroup::TargetDummyType  target_dummy_type 
)

Set peakGroup q-value for different TargetDummyType. Q values are stored per TargetDummyType and later used for final q value calculation.

Parameters
qThe q-value
target_dummy_typeThis target_dummy_type_ specifies if a PeakGroup is a target (0), charge dummy (1), noise dummy (2), or isotope dummy (3)

◆ setRepAbsCharge()

void setRepAbsCharge ( int  max_snr_abs_charge)

set representative max_snr_abs_charge

◆ setScanNumber()

void setScanNumber ( int  scan_number)

set scan number

◆ setSNR()

void setSNR ( float  snr)

set SNR manually - for FLASHIda log file parsing

Referenced by TOPPFLASHDeconv::main_().

◆ setTargetDummyType()

void setTargetDummyType ( PeakGroup::TargetDummyType  index)

for this PeakGroup, specify the target dummy type.

◆ setTargeted()

void setTargeted ( )

set if it is targeted

◆ size()

Size size ( ) const
noexcept

◆ sort()

void sort ( )

◆ swap()

void swap ( std::vector< FLASHDeconvHelperStructs::LogMzPeak > &  x)

◆ updateAvgDaError_()

void updateAvgDaError_ ( )
private

update avg Da error

◆ updateAvgPPMError_()

void updateAvgPPMError_ ( )
private

update avg ppm error

◆ updateChargeFitScoreAndChargeIntensities_()

void updateChargeFitScoreAndChargeIntensities_ ( )
private

update chargefit score and also update per charge intensities here.

◆ updateChargeRange_()

void updateChargeRange_ ( std::vector< LogMzPeak > &  noisy_peaks)
private

update the charge range using the calculated per charge information

◆ updateMonoMassAndIsotopeIntensities()

void updateMonoMassAndIsotopeIntensities ( )

add monoisotopic indices of peaks by offset and discard negative isotope peaks. Total intensity is also updated

◆ updatePerChargeCos_()

void updatePerChargeCos_ ( const FLASHDeconvHelperStructs::PrecalculatedAveragine avg)
private

update per charge cosine values

◆ updatePerChargeInformation_()

void updatePerChargeInformation_ ( const std::vector< LogMzPeak > &  noisy_peaks)
private

update per charge intensities, noise power, and squared intensities. used for SNR estimation

◆ updateQscore()

int updateQscore ( std::vector< LogMzPeak > &  noisy_peaks,
const FLASHDeconvHelperStructs::PrecalculatedAveragine avg,
double  min_cos,
int  allowed_iso_error = 1 
)

Update Qscore. Cosine and SNRs are also updated.

Parameters
noisy_peaksnoisy peaks to calculate Qscore
avgprecalculated averagine
min_costhe peak groups with cosine score less than this will have Qscore 0.
allowed_iso_errorthis set the allowed isotope error in dummy mass generation.
Returns
returns isotope offset after isotope cosine calculation

◆ updateSNR_()

void updateSNR_ ( )
private

using signal and total (signal + noise) power, update SNR value

Member Data Documentation

◆ avg_da_error_

float avg_da_error_ = 0
private

◆ avg_ppm_error_

float avg_ppm_error_ = 0
private

◆ charge_score_

float charge_score_ = 0
private

◆ index_

uint index_ = 0
private

peak group index

◆ intensity_

float intensity_ = 0
private

◆ is_positive_

bool is_positive_ = false
private

is positive or not

◆ is_targeted_

bool is_targeted_ = false
private

if this peak group has been targeted

◆ iso_da_distance_

double iso_da_distance_ = Constants::ISOTOPE_MASSDIFF_55K_U
private

distance between consecutive isotopes. Can be different for dummys

◆ isotope_cosine_score_

float isotope_cosine_score_ = 0
private

◆ logMzpeaks_

std::vector<FLASHDeconvHelperStructs::LogMzPeak> logMzpeaks_
private

log Mz peaks

◆ max_abs_charge_

int max_abs_charge_ = -1
private

◆ max_snr_abs_charge_

int max_snr_abs_charge_ = -1
private

scoring variables

◆ min_abs_charge_

int min_abs_charge_ = 0
private

charge range

◆ min_negative_isotope_index_

int min_negative_isotope_index_ = -1
private

up to which negative isotope index should be considered. By considereing negative istoopes, one can reduce isotope index error.

◆ monoisotopic_mass_

double monoisotopic_mass_ = -1.0
private

information on the deconvolved mass

◆ negative_iso_peaks_

std::vector<FLASHDeconvHelperStructs::LogMzPeak> negative_iso_peaks_
private

negative isotope index peaks

◆ per_charge_cos_

std::vector<float> per_charge_cos_
private

◆ per_charge_int_

std::vector<float> per_charge_int_
private

◆ per_charge_noise_pwr_

std::vector<float> per_charge_noise_pwr_
private

◆ per_charge_snr_

std::vector<float> per_charge_snr_
private

◆ per_charge_sum_signal_squared_

std::vector<float> per_charge_sum_signal_squared_
private

per charge SNR, isotope cosine, and intensity vectors

◆ per_isotope_int_

std::vector<float> per_isotope_int_
private

per isotope intensity.

◆ qscore_

float qscore_ = .0f
private

◆ qvalue_

std::map<PeakGroup::TargetDummyType, float> qvalue_
private

q values with different dummy types

◆ scan_number_

int scan_number_ = 0
private

scan number

◆ snr_

float snr_ = 0
private

◆ target_dummy_type_

PeakGroup::TargetDummyType target_dummy_type_ = target
private

index to specify if this peak_group is a target (0), an isotope dummy (1), a noise (2), or a charge dummy (3)