libpappsomspp
Library for mass spectrometry
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filtercomplementionenhancer.h
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1/**
2 * \file pappsomspp/processing/filters/filtercomplementionenhancer.h
3 * \date 21/08/2020
4 * \author Olivier Langella
5 * \brief enhance ion intensity of ion fragment complement
6 */
7
8/*******************************************************************************
9 * Copyright (c) 2020 Olivier Langella <Olivier.Langella@u-psud.fr>.
10 *
11 * This file is part of the PAPPSOms++ library.
12 *
13 * PAPPSOms++ is free software: you can redistribute it and/or modify
14 * it under the terms of the GNU General Public License as published by
15 * the Free Software Foundation, either version 3 of the License, or
16 * (at your option) any later version.
17 *
18 * PAPPSOms++ is distributed in the hope that it will be useful,
19 * but WITHOUT ANY WARRANTY; without even the implied warranty of
20 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
21 * GNU General Public License for more details.
22 *
23 * You should have received a copy of the GNU General Public License
24 * along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
25 *
26 ******************************************************************************/
27
28#pragma once
29
30#include "filterinterface.h"
31
32#include "../../trace/trace.h"
34#include "filternameinterface.h"
35
36
37namespace pappso
38{
39
40/**
41 * @brief try to detect complementary ions and assign maximum intensity of both
42 * elements
43 *
44 * experimental filter
45 */
47{
48 public:
49 /**
50 * @param target_mz the targeted mass of the peak pair
51 * @param precision_ptr matching precision
52 */
53 FilterComplementIonEnhancer(double target_mz, PrecisionPtr precision_ptr);
54
55 /**
56 * @param qmass_spectrum qualified mass spectrum to compute the targeted mass
57 * of the peak pair
58 * @param precision_ptr matching precision
59 */
61 PrecisionPtr precision_ptr);
62
63
64 /**
65 * @param strBuildParams string to build the filter
66 * "complementIonEnhancer|456.567;0.02dalton"
67 */
68 FilterComplementIonEnhancer(const QString &strBuildParams);
69
70 /**
71 * Copy constructor
72 *
73 * @param other TODO
74 */
76
77 /**
78 * Destructor
79 */
81
82 Trace &filter(Trace &data_points) const override;
83
84 void buildFilterFromString(const QString &strBuildParams) override;
85
86 QString name() const override;
87 QString toString() const override;
88
89 private:
90 void
91 enhanceComplementMassInRange(double new_intensity,
92 double mz_lower_bound,
93 double mz_upper_bound,
94 std::vector<DataPoint>::iterator it_begin,
95 std::vector<DataPoint>::iterator it_end) const;
96
97 private:
100};
101
102} // namespace pappso
try to detect complementary ions and assign maximum intensity of both elements
Interface that allows to build filter objects from strings.
Class representing a fully specified mass spectrum.
A simple container of DataPoint instances.
Definition trace.h:148
#define PMSPP_LIB_DECL
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition aa.cpp:39