PrecursorPurity.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// $Maintainer: Eugen Netz $
// $Authors: Eugen Netz $
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#pragma once

#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/KERNEL/MSExperiment.h>
#include <vector>


namespace OpenMS
{
  class OPENMS_DLLAPI PrecursorPurity
  {

  public:

    struct PurityScores
    {
      double total_intensity = 0.0;
      double target_intensity = 0.0;
      double signal_proportion = 0.0;
      Size target_peak_count = 0;
      Size interfering_peak_count = 0;
      PeakSpectrum interfering_peaks; // interfering peaks
    };

    static std::map<String, PurityScores> computePrecursorPurities(const PeakMap& spectra, double precursor_mass_tolerance, bool precursor_mass_tolerance_unit_ppm, bool ignore_missing_precursor_spectra = false);

    static PurityScores computePrecursorPurity(const PeakSpectrum& ms1, const Precursor& pre, const double precursor_mass_tolerance, const bool precursor_mass_tolerance_unit_ppm);


  private:
    // simple helper to combine the metrics contained in two PurityScores
    static PurityScores combinePrecursorPurities(const PrecursorPurity::PurityScores& score1, const PrecursorPurity::PurityScores& score2);

  };
}