OpenMS  2.8.0
IonMobilityScoring.h
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34 
35 #pragma once
36 
37 // data access
43 
45 
46 // scoring
48 
49 #include <vector>
50 
51 namespace OpenMS
52 {
53 
59  class OPENMS_DLLAPI IonMobilityScoring
60  {
63 
64  public:
65 
68 
71 
89  static void driftScoring(OpenSwath::SpectrumPtr spectrum,
90  const std::vector<TransitionType> & transitions,
91  OpenSwath_Scores & scores,
92  const double drift_lower,
93  const double drift_upper,
94  const double drift_target,
95  const double dia_extraction_window_,
96  const bool dia_extraction_ppm_,
97  const bool use_spline,
98  const double drift_extra);
99 
118  const std::vector<TransitionType> & transitions,
119  OpenSwath_Scores & scores,
120  const double drift_lower,
121  const double drift_upper,
122  const double drift_target,
123  const double dia_extract_window_,
124  const bool dia_extraction_ppm_,
125  const bool use_spline,
126  const double drift_extra);
127 
147  const std::vector<TransitionType> & transitions,
148  OpenSwath_Scores & scores,
149  const double drift_lower,
150  const double drift_upper,
151  const double dia_extract_window_,
152  const bool dia_extraction_ppm_,
153  const double drift_extra);
154  };
155 }
156 
A class that calls the ion mobility scoring routines.
Definition: IonMobilityScoring.h:60
static void driftScoring(OpenSwath::SpectrumPtr spectrum, const std::vector< TransitionType > &transitions, OpenSwath_Scores &scores, const double drift_lower, const double drift_upper, const double drift_target, const double dia_extraction_window_, const bool dia_extraction_ppm_, const bool use_spline, const double drift_extra)
Performs scoring of the ion mobility dimension in MS2.
~IonMobilityScoring()
Destructor.
static void driftScoringMS1(OpenSwath::SpectrumPtr spectrum, const std::vector< TransitionType > &transitions, OpenSwath_Scores &scores, const double drift_lower, const double drift_upper, const double drift_target, const double dia_extract_window_, const bool dia_extraction_ppm_, const bool use_spline, const double drift_extra)
Performs scoring of the ion mobility dimension in MS1.
OpenSwath::LightTransition TransitionType
Definition: IonMobilityScoring.h:62
static void driftScoringMS1Contrast(OpenSwath::SpectrumPtr spectrum, OpenSwath::SpectrumPtr ms1spectrum, const std::vector< TransitionType > &transitions, OpenSwath_Scores &scores, const double drift_lower, const double drift_upper, const double dia_extract_window_, const bool dia_extraction_ppm_, const double drift_extra)
Performs scoring of the ion mobility dimension in MS1 and MS2 (contrast)
OpenSwath::LightCompound CompoundType
Definition: IonMobilityScoring.h:61
IonMobilityScoring()
Constructor.
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
boost::shared_ptr< Spectrum > SpectrumPtr
Definition: openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/DataStructures.h:291
A structure to hold the different scores computed by OpenSWATH.
Definition: OpenSwathScores.h:83
Definition: TransitionExperiment.h:149
Definition: TransitionExperiment.h:46