OpenMS
AbsoluteQuantitationMethod.h
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1 // Copyright (c) 2002-present, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
2 // SPDX-License-Identifier: BSD-3-Clause
3 //
4 // --------------------------------------------------------------------------
5 // $Maintainer: Douglas McCloskey, Pasquale Domenico Colaianni $
6 // $Authors: Douglas McCloskey, Pasquale Domenico Colaianni $
7 // --------------------------------------------------------------------------
8 
9 #pragma once
10 
11 #include <OpenMS/config.h> // OPENMS_DLLAPI
14 
15 namespace OpenMS
16 {
26  class OPENMS_DLLAPI AbsoluteQuantitationMethod
27  {
28 public:
29  bool operator==(const AbsoluteQuantitationMethod& other) const;
30  bool operator!=(const AbsoluteQuantitationMethod& other) const;
31 
32  void setComponentName(const String& component_name);
34 
35  void setFeatureName(const String& feature_name);
37 
38  void setISName(const String& IS_name);
39  String getISName() const;
40 
41  void setLLOD(const double llod);
42  double getLLOD() const;
43  void setULOD(const double ulod);
44  double getULOD() const;
45  bool checkLOD(const double value) const;
46 
47  void setLLOQ(const double lloq);
48  double getLLOQ() const;
49  void setULOQ(const double uloq);
50  double getULOQ() const;
51  bool checkLOQ(const double value) const;
52 
53  void setNPoints(const Int n_points);
54  Int getNPoints() const;
55 
56  void setCorrelationCoefficient(const double correlation_coefficient);
57  double getCorrelationCoefficient() const;
58 
59  void setConcentrationUnits(const String& concentration_units);
61 
62  void setTransformationModel(const String& transformation_model);
64 
65  void setTransformationModelParams(const Param& transformation_model_params);
67 
68 private:
75  double llod_ { 0.0 };
76  double ulod_ { 0.0 };
77  double lloq_ { 0.0 };
78  double uloq_ { 0.0 };
79  double correlation_coefficient_ { 0.0 };
80  Int n_points_ { 0 };
81  };
82 }
83 
AbsoluteQuantitationMethod is a class to hold information about the quantitation method and for apply...
Definition: AbsoluteQuantitationMethod.h:27
void setCorrelationCoefficient(const double correlation_coefficient)
Set the correlation coefficient.
String getComponentName() const
Component name getter.
Param getTransformationModelParams() const
Transformation model parameters getter.
Param transformation_model_params_
transformation model parameters
Definition: AbsoluteQuantitationMethod.h:69
Int getNPoints() const
Get the number of points.
void setComponentName(const String &component_name)
Component name setter.
void setFeatureName(const String &feature_name)
Feature name setter.
void setISName(const String &IS_name)
IS name setter.
void setNPoints(const Int n_points)
Set the number of points.
void setULOD(const double ulod)
ULOD setter.
bool checkLOQ(const double value) const
This function checks if the value is within the limits of quantitation (LOQ)
double getULOQ() const
ULOQ getter.
bool checkLOD(const double value) const
This function checks if the value is within the limits of detection (LOD)
String feature_name_
name of the feature (i.e., peak_apex_int or peak_area)
Definition: AbsoluteQuantitationMethod.h:71
String transformation_model_
transformation model
Definition: AbsoluteQuantitationMethod.h:74
void setLLOD(const double llod)
LLOD setter.
String getISName() const
IS_name getter.
void setConcentrationUnits(const String &concentration_units)
Concentration units setter.
double getLLOD() const
LLOD getter.
void setULOQ(const double uloq)
ULOQ setter.
String getTransformationModel() const
Transformation model getter.
void setTransformationModel(const String &transformation_model)
Transformation model setter.
double getULOD() const
ULOD getter.
bool operator==(const AbsoluteQuantitationMethod &other) const
void setTransformationModelParams(const Param &transformation_model_params)
Transformation model parameters setter.
double getCorrelationCoefficient() const
Get the correlation coefficient.
bool operator!=(const AbsoluteQuantitationMethod &other) const
String getFeatureName() const
Feature name getter.
String concentration_units_
concentration units of the component's concentration
Definition: AbsoluteQuantitationMethod.h:73
String getConcentrationUnits() const
Concentration units getter.
String component_name_
id of the component
Definition: AbsoluteQuantitationMethod.h:70
String IS_name_
the internal standard (IS) name for the transition
Definition: AbsoluteQuantitationMethod.h:72
double getLLOQ() const
LLOQ getter.
void setLLOQ(const double lloq)
LLOQ setter.
Management and storage of parameters / INI files.
Definition: Param.h:44
A more convenient string class.
Definition: String.h:34
int Int
Signed integer type.
Definition: Types.h:72
Main OpenMS namespace.
Definition: openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/ISpectrumAccess.h:19