OpenMS
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 
60 
63  {
71  };
72 
75  {
82  };
83 
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 
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:
128  const FeatureMap& feature_map,
129  const String& component_name,
130  Feature& feature_found
131  ) const;
132  };
133 }
134 
AbsoluteQuantitationStandards is a class to handle the relationship between runs, components,...
Definition: AbsoluteQuantitationStandards.h:52
String component_name
Definition: AbsoluteQuantitationStandards.h:65
Feature feature
Definition: AbsoluteQuantitationStandards.h:76
String concentration_units
Definition: AbsoluteQuantitationStandards.h:69
~AbsoluteQuantitationStandards()=default
Destructor.
double IS_actual_concentration
Definition: AbsoluteQuantitationStandards.h:68
void getComponentFeatureConcentrations(const std::vector< AbsoluteQuantitationStandards::runConcentration > &run_concentrations, const std::vector< FeatureMap > &feature_maps, const String &component_name, std::vector< AbsoluteQuantitationStandards::featureConcentration > &feature_concentrations) const
Get the feature concentrations from a single component.
String sample_name
Definition: AbsoluteQuantitationStandards.h:64
double actual_concentration
Definition: AbsoluteQuantitationStandards.h:67
bool findComponentFeature_(const FeatureMap &feature_map, const String &component_name, Feature &feature_found) const
Finds a feature for a given component name.
Feature IS_feature
Definition: AbsoluteQuantitationStandards.h:77
String IS_component_name
Definition: AbsoluteQuantitationStandards.h:66
void mapComponentsToConcentrations(const std::vector< AbsoluteQuantitationStandards::runConcentration > &run_concentrations, const std::vector< FeatureMap > &feature_maps, std::map< String, std::vector< AbsoluteQuantitationStandards::featureConcentration >> &components_to_concentrations) const
Method to map runs to components to known concentrations.
AbsoluteQuantitationStandards()=default
Constructor.
double dilution_factor
Definition: AbsoluteQuantitationStandards.h:70
Structure to hold a single component and its corresponding known concentration.
Definition: AbsoluteQuantitationStandards.h:75
Structure to map runs to components to known concentrations.
Definition: AbsoluteQuantitationStandards.h:63
A container for features.
Definition: FeatureMap.h:106
An LC-MS feature.
Definition: Feature.h:72
A more convenient string class.
Definition: String.h:60
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:48