| OpenMS 2.5.0

AbsoluteQuantitationStandards.h
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2 // OpenMS -- Open-Source Mass Spectrometry
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5 // ETH Zurich, and Freie Universitaet Berlin 2002-2020.
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31 // $Maintainer: Douglas McCloskey, Pasquale Domenico Colaianni $
32 // $Authors: Douglas McCloskey, Pasquale Domenico Colaianni $
33 // --------------------------------------------------------------------------
34
35 #pragma once
36
37 #include <OpenMS/config.h>
38 #include <OpenMS/KERNEL/FeatureMap.h>
39
40 namespace OpenMS
41 {
42
51 class OPENMS_DLLAPI AbsoluteQuantitationStandards
52 {
53
54 public:
56 AbsoluteQuantitationStandards() = default;
57
59 ~AbsoluteQuantitationStandards() = default;
60
62 struct runConcentration
63 {
64 String sample_name;
65 String component_name;
66 String IS_component_name;
67 double actual_concentration;
68 double IS_actual_concentration;
69 String concentration_units;
70 double dilution_factor;
71 };
72
74 struct featureConcentration
75 {
76 Feature feature;
77 Feature IS_feature;
78 double actual_concentration;
79 double IS_actual_concentration;
80 String concentration_units;
81 double dilution_factor;
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::Feature
An LC-MS feature.
Definition: Feature.h:70
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::AbsoluteQuantitationStandards::featureConcentration::feature
Feature feature
Definition: AbsoluteQuantitationStandards.h:76
OpenMS::AbsoluteQuantitationStandards::runConcentration::sample_name
String sample_name
Definition: AbsoluteQuantitationStandards.h:64
OpenMS::AbsoluteQuantitationStandards::runConcentration
Structure to map runs to components to known concentrations.
Definition: AbsoluteQuantitationStandards.h:62
OpenMS::AbsoluteQuantitationStandards::featureConcentration
Structure to hold a single component and its corresponding known concentration.
Definition: AbsoluteQuantitationStandards.h:74
OpenMS::AbsoluteQuantitationStandards
AbsoluteQuantitationStandards is a class to handle the relationship between runs, components...
Definition: AbsoluteQuantitationStandards.h:51
OpenMS::FeatureMap
A container for features.
Definition: FeatureMap.h:95
FeatureMap.h
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS::AbsoluteQuantitationStandards::runConcentration::concentration_units
String concentration_units
Definition: AbsoluteQuantitationStandards.h:69
OpenMS::AbsoluteQuantitationStandards::featureConcentration::IS_feature
Feature IS_feature
Definition: AbsoluteQuantitationStandards.h:77
OpenMS::AbsoluteQuantitationStandards::runConcentration::component_name
String component_name
Definition: AbsoluteQuantitationStandards.h:65
OpenMS::AbsoluteQuantitationStandards::runConcentration::actual_concentration
double actual_concentration
Definition: AbsoluteQuantitationStandards.h:67
OpenMS::AbsoluteQuantitationStandards::runConcentration::IS_component_name
String IS_component_name
Definition: AbsoluteQuantitationStandards.h:66
OpenMS::AbsoluteQuantitationStandards::runConcentration::dilution_factor
double dilution_factor
Definition: AbsoluteQuantitationStandards.h:70