AbsoluteQuantitationMethod Class Reference

AbsoluteQuantitationMethod is a class to hold information about the quantitation method and for applying and/or generating the quantitation method. More...

#include <OpenMS/ANALYSIS/QUANTITATION/AbsoluteQuantitationMethod.h>

Public Member Functions
	AbsoluteQuantitationMethod ()
	Constructor. More...
	~AbsoluteQuantitationMethod ()=default
	Destructor. More...
bool	operator== (const AbsoluteQuantitationMethod &other) const
bool	operator!= (const AbsoluteQuantitationMethod &other) const
void	setComponentName (const String &component_name)
	Component name setter. More...
String	getComponentName () const
	Component name getter. More...
void	setFeatureName (const String &feature_name)
	Feature name setter. More...
String	getFeatureName () const
	Feature name getter. More...
void	setISName (const String &IS_name)
	IS name setter. More...
String	getISName () const
	IS_name getter. More...
void	setLLOD (const double llod)
	LLOD setter. More...
double	getLLOD () const
	LLOD getter. More...
void	setULOD (const double ulod)
	ULOD setter. More...
double	getULOD () const
	ULOD getter. More...
bool	checkLOD (const double value) const
	This function checks if the value is within the limits of detection (LOD) More...
void	setLLOQ (const double lloq)
	LLOQ setter. More...
double	getLLOQ () const
	LLOQ getter. More...
void	setULOQ (const double uloq)
	ULOQ setter. More...
double	getULOQ () const
	ULOQ getter. More...
bool	checkLOQ (const double value) const
	This function checks if the value is within the limits of quantitation (LOQ) More...
void	setNPoints (const Int n_points)
	Set the number of points. More...
Int	getNPoints () const
	Get the number of points. More...
void	setCorrelationCoefficient (const double correlation_coefficient)
	Set the correlation coefficient. More...
double	getCorrelationCoefficient () const
	Get the correlation coefficient. More...
void	setConcentrationUnits (const String &concentration_units)
	Concentration units setter. More...
String	getConcentrationUnits () const
	Concentration units getter. More...
void	setTransformationModel (const String &transformation_model)
	Transformation model setter. More...
String	getTransformationModel () const
	Transformation model getter. More...
void	setTransformationModelParams (const Param &transformation_model_params)
	Transformation model parameters setter. More...
Param	getTransformationModelParams () const
	Transformation model parameters getter. More...

Private Attributes
String	component_name_
	id of the component More...
String	feature_name_
	name of the feature (i.e., peak_apex_int or peak_area) More...
String	IS_name_
	the internal standard (IS) name for the transition More...
double	llod_
	lower limit of detection (LLOD) of the transition More...
double	ulod_
	upper limit of detection (ULOD) of the transition More...
double	lloq_
	lower limit of quantitation (LLOQ) of the transition More...
double	uloq_
	upper limit of quantitation (ULOQ) of the transition More...
Int	n_points_
	number of points used in a calibration curve More...
double	correlation_coefficient_
	the Pearson R value for the correlation coefficient of the calibration curve More...
String	concentration_units_
	concentration units of the component's concentration More...
String	transformation_model_
	transformation model More...
Param	transformation_model_params_
	transformation model parameters More...

Detailed Description

AbsoluteQuantitationMethod is a class to hold information about the quantitation method and for applying and/or generating the quantitation method.

The quantitation method describes all parameters required to define the calibration curve used for absolute quantitation by Isotope Dilution Mass Spectrometry (IDMS). The quantitation method also defines the statistics of the fitted calibration curve as well as the lower and upper bounds of the calibration for later Quality Control.

Constructor & Destructor Documentation

AbsoluteQuantitationMethod()

AbsoluteQuantitationMethod

(

)

Constructor.

~AbsoluteQuantitationMethod()

~AbsoluteQuantitationMethod ( )

default

Destructor.

Member Function Documentation

checkLOD()

bool checkLOD

(

const double

value

)

const

This function checks if the value is within the limits of detection (LOD)

checkLOQ()

bool checkLOQ

(

const double

value

)

const

This function checks if the value is within the limits of quantitation (LOQ)

getComponentName()

String getComponentName

(

)

const

Component name getter.

getConcentrationUnits()

String getConcentrationUnits

(

)

const

Concentration units getter.

getCorrelationCoefficient()

double getCorrelationCoefficient

(

)

const

Get the correlation coefficient.

getFeatureName()

String getFeatureName

(

)

const

Feature name getter.

getISName()

String getISName

(

)

const

IS_name getter.

getLLOD()

double getLLOD

(

)

const

LLOD getter.

getLLOQ()

double getLLOQ

(

)

const

LLOQ getter.

getNPoints()

Int getNPoints

(

)

const

Get the number of points.

getTransformationModel()

String getTransformationModel

(

)

const

Transformation model getter.

getTransformationModelParams()

Param getTransformationModelParams

(

)

const

Transformation model parameters getter.

getULOD()

double getULOD

(

)

const

ULOD getter.

getULOQ()

double getULOQ

(

)

const

ULOQ getter.

operator!=()

bool operator!= ( const AbsoluteQuantitationMethod &  other ) const

inline

operator==()

bool operator== ( const AbsoluteQuantitationMethod &  other ) const

inline

References AbsoluteQuantitationMethod::component_name_, AbsoluteQuantitationMethod::concentration_units_, AbsoluteQuantitationMethod::correlation_coefficient_, AbsoluteQuantitationMethod::feature_name_, AbsoluteQuantitationMethod::IS_name_, AbsoluteQuantitationMethod::llod_, AbsoluteQuantitationMethod::lloq_, AbsoluteQuantitationMethod::n_points_, AbsoluteQuantitationMethod::transformation_model_, AbsoluteQuantitationMethod::transformation_model_params_, AbsoluteQuantitationMethod::ulod_, and AbsoluteQuantitationMethod::uloq_.

setComponentName()

void setComponentName

(

const String &

component_name

)

Component name setter.

setConcentrationUnits()

void setConcentrationUnits

(

const String &

concentration_units

)

Concentration units setter.

setCorrelationCoefficient()

void setCorrelationCoefficient

(

const double

correlation_coefficient

)

Set the correlation coefficient.

setFeatureName()

void setFeatureName

(

const String &

feature_name

)

Feature name setter.

setISName()

void setISName

(

const String &

IS_name

)

IS name setter.

setLLOD()

void setLLOD

(

const double

llod

)

LLOD setter.

setLLOQ()

void setLLOQ

(

const double

lloq

)

LLOQ setter.

setNPoints()

void setNPoints

(

const Int

n_points

)

Set the number of points.

setTransformationModel()

void setTransformationModel

(

const String &

transformation_model

)

Transformation model setter.

setTransformationModelParams()

void setTransformationModelParams

(

const Param &

transformation_model_params

)

Transformation model parameters setter.

setULOD()

void setULOD

(

const double

ulod

)

ULOD setter.

setULOQ()

void setULOQ

(

const double

uloq

)

ULOQ setter.

Member Data Documentation

component_name_

String component_name_

private

id of the component

Referenced by AbsoluteQuantitationMethod::operator==().

concentration_units_

String concentration_units_

private

concentration units of the component's concentration

Referenced by AbsoluteQuantitationMethod::operator==().

correlation_coefficient_

double correlation_coefficient_

private

the Pearson R value for the correlation coefficient of the calibration curve

Referenced by AbsoluteQuantitationMethod::operator==().

feature_name_

String feature_name_

private

name of the feature (i.e., peak_apex_int or peak_area)

Referenced by AbsoluteQuantitationMethod::operator==().

IS_name_

String IS_name_

private

the internal standard (IS) name for the transition

Referenced by AbsoluteQuantitationMethod::operator==().

llod_

double llod_

private

lower limit of detection (LLOD) of the transition

Referenced by AbsoluteQuantitationMethod::operator==().

lloq_

double lloq_

private

lower limit of quantitation (LLOQ) of the transition

Referenced by AbsoluteQuantitationMethod::operator==().

n_points_

Int n_points_

private

number of points used in a calibration curve

Referenced by AbsoluteQuantitationMethod::operator==().

transformation_model_

String transformation_model_

private

transformation model

Referenced by AbsoluteQuantitationMethod::operator==().

transformation_model_params_

Param transformation_model_params_

private

transformation model parameters

Referenced by AbsoluteQuantitationMethod::operator==().

ulod_

double ulod_

private

upper limit of detection (ULOD) of the transition

Referenced by AbsoluteQuantitationMethod::operator==().

uloq_

double uloq_

private

upper limit of quantitation (ULOQ) of the transition

Referenced by AbsoluteQuantitationMethod::operator==().