OpenMS  3.0.0
AbsoluteQuantitationStandards.h
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31 // $Maintainer: Douglas McCloskey, Pasquale Domenico Colaianni $
32 // $Authors: Douglas McCloskey, Pasquale Domenico Colaianni $
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34 
35 #pragma once
36 
37 #include <OpenMS/config.h>
39 
40 namespace OpenMS
41 {
42 
51  class OPENMS_DLLAPI AbsoluteQuantitationStandards
52  {
53 
54 public:
57 
59  ~AbsoluteQuantitationStandards() = default;
60 
63  {
71  };
72 
75  {
82  };
83 
93  void mapComponentsToConcentrations(
94  const std::vector<AbsoluteQuantitationStandards::runConcentration>& run_concentrations,
95  const std::vector<FeatureMap>& feature_maps,
96  std::map<String, std::vector<AbsoluteQuantitationStandards::featureConcentration>>& components_to_concentrations
97  ) const;
98 
112  void getComponentFeatureConcentrations(
113  const std::vector<AbsoluteQuantitationStandards::runConcentration>& run_concentrations,
114  const std::vector<FeatureMap>& feature_maps,
115  const String& component_name,
116  std::vector<AbsoluteQuantitationStandards::featureConcentration>& feature_concentrations
117  ) const;
118 
119 private:
127  bool findComponentFeature_(
128  const FeatureMap& feature_map,
129  const String& component_name,
130  Feature& feature_found
131  ) const;
132  };
133 }
134 
OpenMS::AbsoluteQuantitationStandards::runConcentration::dilution_factor
double dilution_factor
Definition: AbsoluteQuantitationStandards.h:70
OpenMS::AbsoluteQuantitationStandards::runConcentration::actual_concentration
double actual_concentration
Definition: AbsoluteQuantitationStandards.h:67
OpenMS::AbsoluteQuantitationStandards::featureConcentration::feature
Feature feature
Definition: AbsoluteQuantitationStandards.h:76
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::AbsoluteQuantitationStandards::runConcentration::IS_actual_concentration
double IS_actual_concentration
Definition: AbsoluteQuantitationStandards.h:68
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
OpenMS::AbsoluteQuantitationStandards
AbsoluteQuantitationStandards is a class to handle the relationship between runs, components,...
Definition: AbsoluteQuantitationStandards.h:51
OpenMS::AbsoluteQuantitationStandards::featureConcentration::IS_feature
Feature IS_feature
Definition: AbsoluteQuantitationStandards.h:77
FeatureMap.h
OpenMS::AbsoluteQuantitationStandards::featureConcentration
Structure to hold a single component and its corresponding known concentration.
Definition: AbsoluteQuantitationStandards.h:74
OpenMS::AbsoluteQuantitationStandards::runConcentration::IS_component_name
String IS_component_name
Definition: AbsoluteQuantitationStandards.h:66
OpenMS::FeatureMap
A container for features.
Definition: FeatureMap.h:98
OpenMS::Feature
An LC-MS feature.
Definition: Feature.h:70
OpenMS::AbsoluteQuantitationStandards::runConcentration::sample_name
String sample_name
Definition: AbsoluteQuantitationStandards.h:64
OpenMS::AbsoluteQuantitationStandards::runConcentration::concentration_units
String concentration_units
Definition: AbsoluteQuantitationStandards.h:69
OpenMS::AbsoluteQuantitationStandards::runConcentration
Structure to map runs to components to known concentrations.
Definition: AbsoluteQuantitationStandards.h:62
OpenMS::AbsoluteQuantitationStandards::runConcentration::component_name
String component_name
Definition: AbsoluteQuantitationStandards.h:65