| OpenMS 2.5.0

Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
EmgScoring Class Reference

Scoring of an elution peak using an exponentially modified gaussian distribution model. More...

`#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/EmgScoring.h>`

## Public Member Functions

| EmgScoring ()
| ~EmgScoring ()
void | setFitterParam (Param param)
Param | getDefaults ()
template<typename SpectrumType , class TransitionT >
double | calcElutionFitScore (MRMFeature &mrmfeature, MRMTransitionGroup< SpectrumType, TransitionT > &transition_group)
| calculate the elution profile fit score More...
double | elutionModelFit (ConvexHull2D::PointArrayType current_section, bool smooth_data)

## Protected Member Functions

template<class LocalPeakType >
double | fitRT_ (std::vector< LocalPeakType > &rt_input_data, InterpolationModel *&model)
template<class LocalPeakType >
void | prepareFit_ (const ConvexHull2D::PointArrayType &current_section, std::vector< LocalPeakType > &data_to_fit, bool smooth_data)

## Protected Attributes

EmgFitter1D | fitter_emg1D_

## Detailed Description

Scoring of an elution peak using an exponentially modified gaussian distribution model.

This class uses the original ideas from FeatureFinderAlgorithmMRM to construct an interface that allows scoring of chromatographic peaks.

## Constructor & Destructor Documentation

## ◆ EmgScoring()

EmgScoring | ( |  | ) |

inline

## ◆ ~EmgScoring()

~EmgScoring | ( |  | ) |

inline

## Member Function Documentation

## ◆ calcElutionFitScore()

double calcElutionFitScore | ( | MRMFeature & | mrmfeature,
|  | MRMTransitionGroup< SpectrumType, TransitionT > & | transition_group
| ) |  |

inline

calculate the elution profile fit score

References EmgScoring::elutionModelFit(), MRMTransitionGroup< ChromatogramType, TransitionType >::getChromatograms(), Feature::getConvexHulls(), MRMFeature::getFeature(), OpenMS::Constants::k, OPENMS_PRECONDITION, and MRMTransitionGroup< ChromatogramType, TransitionType >::size().

## ◆ elutionModelFit()

double elutionModelFit | ( | ConvexHull2D::PointArrayType | current_section,
|  | bool | smooth_data
| ) |  |

inline

References EmgScoring::fitRT_(), and EmgScoring::prepareFit_().

Referenced by EmgScoring::calcElutionFitScore().

## ◆ fitRT_()

double fitRT_ | ( | std::vector< LocalPeakType > & | rt_input_data,
|  | InterpolationModel *& | model
| ) |  |

inline protected

References EmgFitter1D::fit1d(), and EmgScoring::fitter_emg1D_.

Referenced by EmgScoring::elutionModelFit().

## ◆ getDefaults()

Param getDefaults | ( |  | ) |

inline

References EmgScoring::fitter_emg1D_, and DefaultParamHandler::getDefaults().

## ◆ prepareFit_()

void prepareFit_ | ( | const ConvexHull2D::PointArrayType & | current_section,
|  | std::vector< LocalPeakType > & | data_to_fit,
|  | bool | smooth_data
| ) |  |

inline protected

References GaussFilter::filter(), DefaultParamHandler::getParameters(), Peak1D::setIntensity(), Peak1D::setMZ(), and DefaultParamHandler::setParameters().

Referenced by EmgScoring::elutionModelFit().

## ◆ setFitterParam()

void setFitterParam | ( | Param | param | ) |

inline

References EmgScoring::fitter_emg1D_, and DefaultParamHandler::setParameters().

## Member Data Documentation

## ◆ fitter_emg1D_

EmgFitter1D fitter_emg1D_

protected

Referenced by EmgScoring::fitRT_(), EmgScoring::getDefaults(), and EmgScoring::setFitterParam().