| OpenMS 2.5.0

PrecursorPurity.h
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2 // OpenMS -- Open-Source Mass Spectrometry
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4 // Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
5 // ETH Zurich, and Freie Universitaet Berlin 2002-2020.
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30 // --------------------------------------------------------------------------
31 // $Maintainer: Eugen Netz $
32 // $Authors: Eugen Netz $
33 // --------------------------------------------------------------------------
34
35 #pragma once
36
37 #include <OpenMS/KERNEL/StandardTypes.h>
38 #include <OpenMS/CONCEPT/Types.h>
39 #include <OpenMS/KERNEL/MSExperiment.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
80 static std::map<String, PurityScores> computePrecursorPurities(const PeakMap& spectra, double precursor_mass_tolerance, bool precursor_mass_tolerance_unit_ppm);
81
91 static PurityScores computePrecursorPurity(const PeakSpectrum& ms1, const Precursor& pre, const double precursor_mass_tolerance, const bool precursor_mass_tolerance_unit_ppm);
92
93
94 private:
95 // simple helper to combine the metrics contained in two PurityScores
96 static PurityScores combinePrecursorPurities(const PrecursorPurity::PurityScores& score1, const PrecursorPurity::PurityScores& score2);
97
98 };
99 }
OpenMS::Precursor
Precursor meta information.
Definition: Precursor.h:57
OpenMS::MSExperiment
In-Memory representation of a mass spectrometry experiment.
Definition: MSExperiment.h:77
StandardTypes.h
OpenMS::PrecursorPurity
Precursor purity or noise estimation.
Definition: PrecursorPurity.h:59
Types.h
OpenMS::MSSpectrum
The representation of a 1D spectrum.
Definition: MSSpectrum.h:67
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
MSExperiment.h
OpenMS::PrecursorPurity::PurityScores
Definition: PrecursorPurity.h:64
OpenMS::Size
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127