OpenMS  3.0.0
MetaboTargetedTargetDecoy.h
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31 // $Maintainer: Oliver Alka $
32 // $Authors: Oliver Alka $
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34 
35 #pragma once
36 
39 
40 
41 namespace OpenMS
42 {
43 
49  class OPENMS_DLLAPI MetaboTargetedTargetDecoy
50  {
51  public:
57  {
58  public:
59 
63  std::vector<double> target_product_masses;
64  std::vector<double> decoy_product_masses;
65  };
66 
73  static std::vector<MetaboTargetDecoyMassMapping> constructTargetDecoyMassMapping(const TargetedExperiment& t_exp);
74 
83  static void resolveOverlappingTargetDecoyMassesByIndividualMassShift(TargetedExperiment& t_exp, std::vector<MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping>& mappings, const double& mass_to_add);
84 
93  static void generateMissingDecoysByMassShift(TargetedExperiment& t_exp, std::vector<MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping>& mappings, const double& mass_to_add);
94 
95  protected:
101  static std::map<String, std::vector<OpenMS::ReactionMonitoringTransition> > constructTransitionsMap_(const TargetedExperiment& t_exp);
102  };
103 
104 } // namespace OpenMS
TargetedExperiment.h
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping::decoy_compound_ref
String decoy_compound_ref
> identifier which allows to reference back to the target (e.g. target_transitions_id)
Definition: MetaboTargetedTargetDecoy.h:62
OpenMS::MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping::target_product_masses
std::vector< double > target_product_masses
> identifier which allows to reference back to the decoy (e.g. decoy_transitions_id)
Definition: MetaboTargetedTargetDecoy.h:63
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
OpenMS::MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping
MetaboTargetDecoyMassMapping introduces a mapping of target and decoy masses and their respective com...
Definition: MetaboTargetedTargetDecoy.h:56
OpenMS::MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping::decoy_product_masses
std::vector< double > decoy_product_masses
> masses of target transitions
Definition: MetaboTargetedTargetDecoy.h:64
OpenMS::MetaboTargetedTargetDecoy
Resolve overlapping fragments and missing decoys for experimental specific decoy generation in target...
Definition: MetaboTargetedTargetDecoy.h:49
OpenMS::TargetedExperiment
A description of a targeted experiment containing precursor and production ions.
Definition: TargetedExperiment.h:64
OpenMS::MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping::target_compound_ref
String target_compound_ref
> unique identifier (e.g. m_id)
Definition: MetaboTargetedTargetDecoy.h:61
StandardTypes.h
OpenMS::MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping::identifier
String identifier
Definition: MetaboTargetedTargetDecoy.h:60