Exponential-Gaussian hybrid distribution model for elution profiles. More...

#include <OpenMS/SIMULATION/EGHModel.h>

Inheritance diagram for EGHModel:

Collaboration diagram for EGHModel:

Public Types
typedef InterpolationModel::CoordinateType	CoordinateType

typedef Math::BasicStatistics< CoordinateType >	BasicStatistics

typedef LinearInterpolation::container_type	ContainerType

Public Types inherited from InterpolationModel
typedef double	IntensityType

typedef DPosition< 1 >	PositionType

typedef double	CoordinateType

using	KeyType = double

typedef Math::LinearInterpolation< KeyType >	LinearInterpolation

Public Types inherited from BaseModel< 1 >
typedef double	IntensityType

typedef double	CoordinateType

typedef DPosition< D >	PositionType

typedef DPeak< D >::Type	PeakType

typedef std::vector< PeakType >	SamplesType

Public Member Functions
	EGHModel ()
	Default constructor. More...

	EGHModel (const EGHModel &source)
	copy constructor More...

	~EGHModel () override
	destructor More...

virtual EGHModel &	operator= (const EGHModel &source)
	assignment operator More...

void	setOffset (CoordinateType offset) override
	set offset without being computing all over and without any discrepancy More...

void	setSamples () override
	set sample/supporting points of interpolation More...

CoordinateType	getCenter () const override
	get the center of the Gaussian model i.e. the position of the maximum More...

Public Member Functions inherited from InterpolationModel
	InterpolationModel ()
	Default constructor. More...

	InterpolationModel (const InterpolationModel &source)
	copy constructor More...

	~InterpolationModel () override=default
	destructor More...

InterpolationModel &	operator= (const InterpolationModel &source)
	assignment operator More...

IntensityType	getIntensity (const PositionType &pos) const override
	access model predicted intensity at position `pos` More...

IntensityType	getIntensity (CoordinateType coord) const
	access model predicted intensity at position `pos` More...

const LinearInterpolation &	getInterpolation () const
	Returns the interpolation class. More...

CoordinateType	getScalingFactor () const
	get the scaling for the model More...

void	getSamples (SamplesType &cont) const override
	get reasonable set of samples from the model (i.e. for printing) More...

void	setInterpolationStep (CoordinateType interpolation_step)
	Set the interpolation step for the linear interpolation of the model. More...

void	setScalingFactor (CoordinateType scaling)

Public Member Functions inherited from BaseModel< 1 >
	BaseModel ()
	Default constructor. More...

	BaseModel (const BaseModel &source)
	copy constructor More...

	~BaseModel () override
	Destructor. More...

BaseModel &	operator= (const BaseModel &source)
	assignment operator More...

void	registerChildren ()

void	registerChildren ()

virtual IntensityType	getIntensity (const PositionType &pos) const=0
	access model predicted intensity at position `pos` More...

virtual bool	isContained (const PositionType &pos) const
	check if position `pos` is part of the model regarding the models cut-off. More...

void	fillIntensity (PeakType &peak) const
	Convenience function to set the intensity of a peak to the predicted intensity at its current position, calling virtual void getIntensity(). More...

void	fillIntensities (PeakIterator begin, PeakIterator end) const
	Convenience function that applies fillIntensity() to an iterator range. More...

virtual IntensityType	getCutOff () const
	get cutoff value More...

virtual void	setCutOff (IntensityType cut_off)
	set cutoff value More...

virtual void	getSamples (std::ostream &os)
	fill stream with reasonable set of samples from the model (i.e. for printing) More...

Public Member Functions inherited from DefaultParamHandler
	DefaultParamHandler (const String &name)
	Constructor with name that is displayed in error messages. More...

	DefaultParamHandler (const DefaultParamHandler &rhs)
	Copy constructor. More...

virtual	~DefaultParamHandler ()
	Destructor. More...

DefaultParamHandler &	operator= (const DefaultParamHandler &rhs)
	Assignment operator. More...

virtual bool	operator== (const DefaultParamHandler &rhs) const
	Equality operator. More...

void	setParameters (const Param &param)
	Sets the parameters. More...

const Param &	getParameters () const
	Non-mutable access to the parameters. More...

const Param &	getDefaults () const
	Non-mutable access to the default parameters. More...

const String &	getName () const
	Non-mutable access to the name. More...

void	setName (const String &name)
	Mutable access to the name. More...

const std::vector< String > &	getSubsections () const
	Non-mutable access to the registered subsections. More...

Static Public Member Functions
static BaseModel< 1 > *	create ()
	create new ElutionModel object (needed by Factory) More...

static const String	getProductName ()
	name of the model (needed by Factory) More...

Static Public Member Functions inherited from BaseModel< 1 >
static void	registerChildren ()
	register all derived classes here (implemented in file BaseModel_impl.h) More...

Static Public Member Functions inherited from DefaultParamHandler
static void	writeParametersToMetaValues (const Param &write_this, MetaInfoInterface &write_here, const String &key_prefix="")
	Writes all parameters to meta values. More...

Protected Member Functions
void	updateMembers_ () override
	This method is used to update extra member variables at the end of the setParameters() method. More...

void	computeBoundaries_ ()
	Computes a left & right boundary for the EGH Profile and sets the internal parameters accordingly. More...

void	evaluateEGH_ (const CoordinateType &rt, CoordinateType &egh_value) const
	Evaluate the EGH function at position rt. More...

Protected Member Functions inherited from InterpolationModel
void	updateMembers_ () override
	This method is used to update extra member variables at the end of the setParameters() method. More...

Protected Member Functions inherited from BaseModel< 1 >
void	updateMembers_ () override
	This method is used to update extra member variables at the end of the setParameters() method. More...

Protected Member Functions inherited from DefaultParamHandler
void	defaultsToParam_ ()
	Updates the parameters after the defaults have been set in the constructor. More...

Protected Attributes
CoordinateType	min_

CoordinateType	max_

BasicStatistics	statistics_

CoordinateType	height_

CoordinateType	apex_rt_

CoordinateType	A_

CoordinateType	B_

CoordinateType	tau_

CoordinateType	sigma_square_

CoordinateType	sigma_square_2_

Protected Attributes inherited from InterpolationModel
LinearInterpolation	interpolation_

CoordinateType	interpolation_step_

CoordinateType	scaling_

Protected Attributes inherited from BaseModel< 1 >
IntensityType	cut_off_

Protected Attributes inherited from DefaultParamHandler
Param	param_
	Container for current parameters. More...

Param	defaults_
	Container for default parameters. This member should be filled in the constructor of derived classes! More...

std::vector< String >	subsections_
	Container for registered subsections. This member should be filled in the constructor of derived classes! More...

String	error_name_
	Name that is displayed in error messages during the parameter checking. More...

bool	check_defaults_
	If this member is set to false no checking if parameters in done;. More...

bool	warn_empty_defaults_
	If this member is set to false no warning is emitted when defaults are empty;. More...

Detailed Description

Exponential-Gaussian hybrid distribution model for elution profiles.

Lan K, Jorgenson JW. A hybrid of exponential and gaussian functions as a simple model of asymmetric chromatographic peaks. Journal of Chromatography A. 2001;915(1-2):1-13. Available at: http://linkinghub.elsevier.com/retrieve/pii/S0021967301005945

Parameters of this class are:

Name	Type	Default	Restrictions	Description
cutoff	float	0.0		Low intensity cutoff of the model. Peaks below this intensity are not considered part of the model.
interpolation_step	float	0.1		Sampling rate for the interpolation of the model function.
intensity_scaling	float	1.0		Scaling factor used to adjust the model distribution to the intensities of the data
statistics:mean	float	0.0		Centroid position of the model.
statistics:variance	float	1.0		The variance of the model.
egh:height	float	1000.0		Height of the exponential-Gaussian hybrid.
egh:retention	float	1200.0		Retention time of the exponential-Gaussian hybrid.
egh:guess_parameter	string	true	true, false	If set to true, the EGHModel will try to estimate the model parameters (tau and sigma-square) based on A,B, and alpha. If set to false, it will use the parameters tau and sigma-square directly.
egh:A	float	100.0		Horizontal distance between the vertical line at the peak maximum (H) and the leading line where the EGH has H*alpha (e.g. the left half-max for alpha=0.5).
egh:B	float	100.0		Horizontal distance between the vertical line at the peak maximum (H) and the trailing line where the EGH has H*alpha (e.g. the right half-max for alpha=0.5).
egh:alpha	float	0.5	min: 0.0 max: 1.0	See egh:A and egh:B.
egh:tau	float	0.0		Time constant of the exponential decay (tau is zero for gaussian peaks).
egh:sigma_square	float	1803.400000000000091	min: 0.0	Standard deviation of the peak.
bounding_box:compute	string	true	true, false	If true, the EGHModel will compute its own bounding box.
bounding_box:min	float	0.0		Lower end of bounding box enclosing the data used to fit the model.
bounding_box:max	float	0.0		Upper end of bounding box enclosing the data used to fit the model.

Note:

If a section name is documented, the documentation is displayed as tooltip.
Advanced parameter names are italic.

Member Typedef Documentation

◆ BasicStatistics

typedef Math::BasicStatistics<CoordinateType> BasicStatistics

◆ ContainerType

typedef LinearInterpolation::container_type ContainerType

◆ CoordinateType

typedef InterpolationModel::CoordinateType CoordinateType

Constructor & Destructor Documentation

◆ EGHModel() [1/2]

EGHModel ( )

Default constructor.

◆ EGHModel() [2/2]

EGHModel ( const EGHModel & source )

copy constructor

◆ ~EGHModel()

~EGHModel ( )

override

destructor

Member Function Documentation

◆ computeBoundaries_()

void computeBoundaries_ ( )

protected

Computes a left & right boundary for the EGH Profile and sets the internal parameters accordingly.

◆ create()

static BaseModel<1>* create ( )

inlinestatic

create new ElutionModel object (needed by Factory)

◆ evaluateEGH_()

void evaluateEGH_	(	const CoordinateType &	rt,
		CoordinateType &	egh_value
	)		const

inlineprotected

Evaluate the EGH function at position rt.

Parameters

rt	The position where the EGH function should be evaluated. Note that this is the position without the RT offset, meaning that the EGH apex is at position 0
egh_value	The computed value

◆ getCenter()

CoordinateType getCenter ( ) const

overridevirtual

get the center of the Gaussian model i.e. the position of the maximum

Reimplemented from InterpolationModel.

◆ getProductName()

static const String getProductName ( )

inlinestatic

name of the model (needed by Factory)

◆ operator=()

virtual EGHModel& operator= ( const EGHModel & source )

virtual

assignment operator

◆ setOffset()

void setOffset ( CoordinateType offset )

overridevirtual

set offset without being computing all over and without any discrepancy

Reimplemented from InterpolationModel.

◆ setSamples()

void setSamples ( )

overridevirtual

set sample/supporting points of interpolation

Reimplemented from InterpolationModel.

◆ updateMembers_()

void updateMembers_ ( )

overrideprotectedvirtual

This method is used to update extra member variables at the end of the setParameters() method.

Also call it at the end of the derived classes' copy constructor and assignment operator.

The default implementation is empty.

Reimplemented from DefaultParamHandler.

Member Data Documentation

◆ A_

CoordinateType A_

protected

◆ apex_rt_

CoordinateType apex_rt_

protected

◆ B_

CoordinateType B_

protected

◆ height_

CoordinateType height_

protected

◆ max_

CoordinateType max_

protected

◆ min_

CoordinateType min_

protected

◆ sigma_square_

CoordinateType sigma_square_

protected

◆ sigma_square_2_

CoordinateType sigma_square_2_

protected

◆ statistics_

BasicStatistics statistics_

protected

◆ tau_

CoordinateType tau_

protected

Public Types

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Typedef Documentation

◆ BasicStatistics

◆ ContainerType

◆ CoordinateType

Constructor & Destructor Documentation

◆ EGHModel() [1/2]

◆ EGHModel() [2/2]

◆ ~EGHModel()

Member Function Documentation

◆ computeBoundaries_()

◆ create()

◆ evaluateEGH_()

◆ getCenter()

◆ getProductName()

◆ operator=()

◆ setOffset()

◆ setSamples()

◆ updateMembers_()

Member Data Documentation

◆ A_

◆ apex_rt_

◆ B_

◆ height_

◆ max_

◆ min_

◆ sigma_square_

◆ sigma_square_2_

◆ statistics_

◆ tau_