OpenMS
PrecursorPurity.h
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31 // $Maintainer: Eugen Netz $
32 // $Authors: Eugen Netz $
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34 
35 #pragma once
36 
38 #include <OpenMS/CONCEPT/Types.h>
40 #include <vector>
41 
42 
43 namespace OpenMS
44 {
59  class OPENMS_DLLAPI PrecursorPurity
60  {
61 
62  public:
63 
64  struct PurityScores
65  {
66  double total_intensity = 0.0;
67  double target_intensity = 0.0;
68  double signal_proportion = 0.0;
69  Size target_peak_count = 0;
70  Size residual_peak_count = 0;
71  };
72 
81  static std::map<String, PurityScores> computePrecursorPurities(const PeakMap& spectra, double precursor_mass_tolerance, bool precursor_mass_tolerance_unit_ppm);
82 
93  static PurityScores computePrecursorPurity(const PeakSpectrum& ms1, const Precursor& pre, const double precursor_mass_tolerance, const bool precursor_mass_tolerance_unit_ppm);
94 
95 
96  private:
97  // simple helper to combine the metrics contained in two PurityScores
99 
100  };
101 }
In-Memory representation of a mass spectrometry run.
Definition: MSExperiment.h:72
The representation of a 1D spectrum.
Definition: MSSpectrum.h:70
Precursor purity or noise estimation.
Definition: PrecursorPurity.h:60
static PurityScores computePrecursorPurity(const PeakSpectrum &ms1, const Precursor &pre, const double precursor_mass_tolerance, const bool precursor_mass_tolerance_unit_ppm)
compute precursor purity metrics for one MS2 precursor
static std::map< String, PurityScores > computePrecursorPurities(const PeakMap &spectra, double precursor_mass_tolerance, bool precursor_mass_tolerance_unit_ppm)
compute precursor purity metrics for each MS2 spectrum in a PeakMap This is the main function of this...
static PurityScores combinePrecursorPurities(const PrecursorPurity::PurityScores &score1, const PrecursorPurity::PurityScores &score2)
Definition: PrecursorPurity.h:65
Precursor meta information.
Definition: Precursor.h:61
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:48