MetaboTargetedTargetDecoy.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// $Maintainer: Oliver Alka $
// $Authors: Oliver Alka $
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#pragma once
 
#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/ANALYSIS/TARGETED/TargetedExperiment.h>
 
 
namespace OpenMS
{
 
  class OPENMS_DLLAPI MetaboTargetedTargetDecoy
  {
    public:
    struct MetaboTargetDecoyMassMapping
    {
      String identifier;
      String target_compound_ref;
      String decoy_compound_ref;
      std::vector<double> target_product_masses;
      std::vector<double> decoy_product_masses;
    };
 
    static std::vector<MetaboTargetDecoyMassMapping> constructTargetDecoyMassMapping(const TargetedExperiment& t_exp);
 
    static void resolveOverlappingTargetDecoyMassesByIndividualMassShift(TargetedExperiment& t_exp, std::vector<MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping>& mappings, const double& mass_to_add);
 
    static void generateMissingDecoysByMassShift(TargetedExperiment& t_exp, std::vector<MetaboTargetedTargetDecoy::MetaboTargetDecoyMassMapping>& mappings, const double& mass_to_add);
  };
 
} // namespace OpenMS