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>

Collaboration diagram for AbsoluteQuantitationMethod:

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

Private Attributes
Param	transformation_model_params_
	transformation model parameters
std::string	component_name_
	id of the component
std::string	feature_name_
	name of the feature (i.e., peak_apex_int or peak_area)
std::string	IS_name_
	the internal standard (IS) name for the transition
std::string	concentration_units_
	concentration units of the component's concentration
std::string	transformation_model_
	transformation model
double	llod_ { 0.0 }
	lower limit of detection (LLOD) of the transition
double	ulod_ { 0.0 }
	upper limit of detection (ULOD) of the transition
double	lloq_ { 0.0 }
	lower limit of quantitation (LLOQ) of the transition
double	uloq_ { 0.0 }
	upper limit of quantitation (ULOQ) of the transition
double	correlation_coefficient_ { 0.0 }
	the Pearson R value for the correlation coefficient of the calibration curve
Int	n_points_ { 0 }
	number of points used in a calibration curve

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.

Key Parameters

Parameter	Description
component_name	Unique identifier for the analyte
feature_name	Which feature to use (e.g., "peak_apex_int", "peak_area")
IS_name	Internal standard name for ratio calculation
LLOD/ULOD	Lower/Upper Limit of Detection
LLOQ/ULOQ	Lower/Upper Limit of Quantitation
transformation_model	Calibration model (e.g., "linear", "b_spline")
correlation_coefficient	Pearson R of the calibration fit

See also

AbsoluteQuantitation for the main quantitation workflow

AbsoluteQuantitationMethodFile for file I/O

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()

std::string getComponentName

(

)

const

Component name getter.

getConcentrationUnits()

std::string getConcentrationUnits

(

)

const

Concentration units getter.

getCorrelationCoefficient()

double getCorrelationCoefficient

(

)

const

Get the correlation coefficient.

getFeatureName()

std::string getFeatureName

(

)

const

Feature name getter.

getISName()

std::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()

std::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

operator==()

bool operator==

(

const AbsoluteQuantitationMethod &

other

)

const

setComponentName()

void setComponentName

(

const std::string &

component_name

)

Component name setter.

setConcentrationUnits()

void setConcentrationUnits

(

const std::string &

concentration_units

)

Concentration units setter.

setCorrelationCoefficient()

void setCorrelationCoefficient

(

const double

correlation_coefficient

)

Set the correlation coefficient.

setFeatureName()

void setFeatureName

(

const std::string &

feature_name

)

Feature name setter.

setISName()

void setISName

(

const std::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 std::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_

std::string component_name_

private

id of the component

concentration_units_

std::string concentration_units_

private

concentration units of the component's concentration

correlation_coefficient_

double correlation_coefficient_ { 0.0 }

private

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

feature_name_

std::string feature_name_

private

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

IS_name_

std::string IS_name_

private

the internal standard (IS) name for the transition

llod_

double llod_ { 0.0 }

private

lower limit of detection (LLOD) of the transition

lloq_

double lloq_ { 0.0 }

private

lower limit of quantitation (LLOQ) of the transition

n_points_

Int n_points_ { 0 }

private

number of points used in a calibration curve

transformation_model_

std::string transformation_model_

private

transformation model

transformation_model_params_

Param transformation_model_params_

private

transformation model parameters

ulod_

double ulod_ { 0.0 }

private

upper limit of detection (ULOD) of the transition

uloq_

double uloq_ { 0.0 }

private

upper limit of quantitation (ULOQ) of the transition