OpenMS
AbsoluteQuantitationStandards.h
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1 // Copyright (c) 2002-present, OpenMS Inc. -- 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>
13 
14 namespace OpenMS
15 {
16 
25  class OPENMS_DLLAPI AbsoluteQuantitationStandards
26  {
27 
28 public:
31 
34 
37  {
45  };
46 
49  {
56  };
57 
68  const std::vector<AbsoluteQuantitationStandards::runConcentration>& run_concentrations,
69  const std::vector<FeatureMap>& feature_maps,
70  std::map<String, std::vector<AbsoluteQuantitationStandards::featureConcentration>>& components_to_concentrations
71  ) const;
72 
87  const std::vector<AbsoluteQuantitationStandards::runConcentration>& run_concentrations,
88  const std::vector<FeatureMap>& feature_maps,
89  const String& component_name,
90  std::vector<AbsoluteQuantitationStandards::featureConcentration>& feature_concentrations
91  ) const;
92 
93 private:
102  const FeatureMap& feature_map,
103  const String& component_name,
104  Feature& feature_found
105  ) const;
106  };
107 }
108 
AbsoluteQuantitationStandards is a class to handle the relationship between runs, components,...
Definition: AbsoluteQuantitationStandards.h:26
String component_name
Definition: AbsoluteQuantitationStandards.h:39
Feature feature
Definition: AbsoluteQuantitationStandards.h:50
String concentration_units
Definition: AbsoluteQuantitationStandards.h:43
~AbsoluteQuantitationStandards()=default
Destructor.
double IS_actual_concentration
Definition: AbsoluteQuantitationStandards.h:42
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:38
double actual_concentration
Definition: AbsoluteQuantitationStandards.h:41
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:51
String IS_component_name
Definition: AbsoluteQuantitationStandards.h:40
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:44
Structure to hold a single component and its corresponding known concentration.
Definition: AbsoluteQuantitationStandards.h:49
Structure to map runs to components to known concentrations.
Definition: AbsoluteQuantitationStandards.h:37
A container for features.
Definition: FeatureMap.h:80
An LC-MS feature.
Definition: Feature.h:46
A more convenient string class.
Definition: String.h:34
Main OpenMS namespace.
Definition: openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/ISpectrumAccess.h:19