OpenMS
Deisotoper.h
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1 // Copyright (c) 2002-2023, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
2 // SPDX-License-Identifier: BSD-3-Clause
3 //
4 // --------------------------------------------------------------------------
5 // $Maintainer: Timo Sachsenberg $
6 // $Authors: Timo Sachsenberg $
7 // --------------------------------------------------------------------------
8 
9 #pragma once
10 
12 #include <OpenMS/CONCEPT/Types.h>
14 
15 namespace OpenMS
16 {
17 
18 class MSSpectrum;
19 
20 class OPENMS_DLLAPI Deisotoper
21 {
22  public:
23 
62  static void deisotopeWithAveragineModel(MSSpectrum& spectrum,
63  double fragment_tolerance,
64  bool fragment_unit_ppm,
65  int number_of_final_peaks = 5000,
66  int min_charge = 1,
67  int max_charge = 3,
68  bool keep_only_deisotoped = false,
69  unsigned int min_isopeaks = 2,
70  unsigned int max_isopeaks = 10,
71  bool make_single_charged = true,
72  bool annotate_charge = false,
73  bool annotate_iso_peak_count = false,
74  bool add_up_intensity = false);
75 
115  static void deisotopeAndSingleCharge(MSSpectrum& spectrum,
116  double fragment_tolerance,
117  bool fragment_unit_ppm,
118  int min_charge = 1,
119  int max_charge = 3,
120  bool keep_only_deisotoped = false,
121  unsigned int min_isopeaks = 3,
122  unsigned int max_isopeaks = 10,
123  bool make_single_charged = true,
124  bool annotate_charge = false,
125  bool annotate_iso_peak_count = false,
126  bool use_decreasing_model = true,
127  unsigned int start_intensity_check = 2,
128  bool add_up_intensity = false);
129 };
130 
131 }
Definition: Deisotoper.h:21
static void deisotopeWithAveragineModel(MSSpectrum &spectrum, double fragment_tolerance, bool fragment_unit_ppm, int number_of_final_peaks=5000, int min_charge=1, int max_charge=3, bool keep_only_deisotoped=false, unsigned int min_isopeaks=2, unsigned int max_isopeaks=10, bool make_single_charged=true, bool annotate_charge=false, bool annotate_iso_peak_count=false, bool add_up_intensity=false)
Detect isotopic clusters in a mass spectrum.
static void deisotopeAndSingleCharge(MSSpectrum &spectrum, double fragment_tolerance, bool fragment_unit_ppm, int min_charge=1, int max_charge=3, bool keep_only_deisotoped=false, unsigned int min_isopeaks=3, unsigned int max_isopeaks=10, bool make_single_charged=true, bool annotate_charge=false, bool annotate_iso_peak_count=false, bool use_decreasing_model=true, unsigned int start_intensity_check=2, bool add_up_intensity=false)
Detect isotopic clusters in a mass spectrum.
The representation of a 1D spectrum.
Definition: MSSpectrum.h:44
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:22