OpenMS  2.7.0
Public Member Functions | Private Member Functions | Private Attributes | List of all members
PeakWidthEstimator Class Reference

Rough estimation of the peak width at m/z. More...

#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/PeakWidthEstimator.h>

Collaboration diagram for PeakWidthEstimator:
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Public Member Functions

 PeakWidthEstimator (const PeakMap &exp_picked, const std::vector< std::vector< PeakPickerHiRes::PeakBoundary > > &boundaries)
 constructor More...
 
double getPeakWidth (double mz)
 returns the estimated peak width at m/z More...
 
virtual ~PeakWidthEstimator ()
 destructor More...
 

Private Member Functions

 PeakWidthEstimator ()
 hide default constructor More...
 

Private Attributes

BSpline2dbspline_
 B-spline for peak width interpolation. More...
 
double mz_min_
 m/z range of peak width interpolation More...
 
double mz_max_
 

Detailed Description

Rough estimation of the peak width at m/z.

Based on the peaks of the dataset (peak position & width) and the peak boundaries as reported by the PeakPickerHiRes, the typical peak width is estimated for arbitrary m/z using a spline interpolation.

Constructor & Destructor Documentation

◆ PeakWidthEstimator() [1/2]

PeakWidthEstimator ( const PeakMap exp_picked,
const std::vector< std::vector< PeakPickerHiRes::PeakBoundary > > &  boundaries 
)

constructor

Parameters
exp_pickedm/z positions of picked peaks
boundariescorresponding peak widths
Exceptions
Exception::UnableToFitif the B-spline initialisation fails.

◆ ~PeakWidthEstimator()

virtual ~PeakWidthEstimator ( )
virtual

destructor

◆ PeakWidthEstimator() [2/2]

PeakWidthEstimator ( )
private

hide default constructor

Member Function Documentation

◆ getPeakWidth()

double getPeakWidth ( double  mz)

returns the estimated peak width at m/z

Note
If the mz value is outside the interpolation range, the peak width value of the maximal/minimal value is used.
Exceptions
Exception::InvalidValueif the peak width estimation returns a negative value.

Member Data Documentation

◆ bspline_

BSpline2d* bspline_
private

B-spline for peak width interpolation.

◆ mz_max_

double mz_max_
private

◆ mz_min_

double mz_min_
private

m/z range of peak width interpolation