SplinePackage Class Reference

fundamental data structure for SplineSpectrum More...

#include <OpenMS/FILTERING/DATAREDUCTION/SplinePackage.h>

Public Member Functions
	SplinePackage (std::vector< double > mz, std::vector< double > intensity, double scaling)
	constructor More...
	~SplinePackage ()
	destructor More...
double	getMzMin () const
	returns the minimum m/z for which the spline fit is valid More...
double	getMzMax () const
	returns the maximum m/z for which the spline fit is valid More...
double	getMzStepWidth () const
	returns a sensible m/z step width for the package More...
bool	isInPackage (double mz) const
	returns true if m/z in [mzMin:mzMax] interval else false More...
double	eval (double mz) const
	returns interpolated intensity @ position mz More...

Private Attributes
double	mz_min_
	m/z limits of the package in the raw data spectrum More...
double	mz_max_
double	mz_step_width_
	sensible m/z step width with which to scan through the package (raw data spacing times a scaling factor typically <1) More...
CubicSpline2d	spline_
	spline object for interpolation of intensity profile More...

Detailed Description

fundamental data structure for SplineSpectrum

In many cases, data points in MS spectra are not equidistant in m/z but consist of packages of data points separated by wide m/z ranges with zero intensity. SplinePackage contains the spline fit of a single set of such data points.

See also

SplineSpectrum

Constructor & Destructor Documentation

SplinePackage()

SplinePackage	(	std::vector< double >	mz,
		std::vector< double >	intensity,
		double	scaling
	)

constructor

~SplinePackage()

~SplinePackage

(

)

destructor

Member Function Documentation

eval()

double eval

(

double

mz

)

const

returns interpolated intensity @ position mz

getMzMax()

double getMzMax

(

)

const

returns the maximum m/z for which the spline fit is valid

getMzMin()

double getMzMin

(

)

const

returns the minimum m/z for which the spline fit is valid

getMzStepWidth()

double getMzStepWidth

(

)

const

returns a sensible m/z step width for the package

isInPackage()

bool isInPackage

(

double

mz

)

const

returns true if m/z in [mzMin:mzMax] interval else false

Member Data Documentation

mz_max_

double mz_max_

private

mz_min_

double mz_min_

private

m/z limits of the package in the raw data spectrum

mz_step_width_

double mz_step_width_

private

sensible m/z step width with which to scan through the package (raw data spacing times a scaling factor typically <1)

spline_

CubicSpline2d spline_

private

spline object for interpolation of intensity profile