OpenMS  2.8.0
Public Member Functions | Private Attributes | List of all members
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:
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Public Member Functions

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

Param transformation_model_params_
 transformation model parameters More...
 
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...
 
String concentration_units_
 concentration units of the component's concentration More...
 
String transformation_model_
 transformation model More...
 
double llod_ { 0.0 }
 lower limit of detection (LLOD) of the transition More...
 
double ulod_ { 0.0 }
 upper limit of detection (ULOD) of the transition More...
 
double lloq_ { 0.0 }
 lower limit of quantitation (LLOQ) of the transition More...
 
double uloq_ { 0.0 }
 upper limit of quantitation (ULOQ) of the transition More...
 
double correlation_coefficient_ { 0.0 }
 the Pearson R value for the correlation coefficient of the calibration curve More...
 
Int n_points_ { 0 }
 number of points used in a calibration curve 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.

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

◆ operator==()

bool operator== ( const AbsoluteQuantitationMethod other) const

◆ 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

◆ concentration_units_

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_

String feature_name_
private

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

◆ IS_name_

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_

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