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MultiplexFilteredMSExperiment.h
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1// Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin
2// SPDX-License-Identifier: BSD-3-Clause
3//
4// --------------------------------------------------------------------------
5// $Maintainer: Lars Nilse $
6// $Authors: Lars Nilse $
7// --------------------------------------------------------------------------
8
9#pragma once
10
13
14#include <vector>
15#include <algorithm>
16#include <iostream>
17
18namespace OpenMS
19{
27 {
28 public:
33
37 void addPeak(const MultiplexFilteredPeak& peak);
38
43
47 double getMZ(size_t i) const;
48
52 std::vector<double> getMZ() const;
53
57 double getRT(size_t i) const;
58
62 std::vector<double> getRT() const;
63
67 size_t size() const;
68
75 void writeDebugOutput(const MSExperiment& exp_picked, const String& debug_out) const;
76
77 private:
81 std::vector<MultiplexFilteredPeak> result_;
82
83 };
84
85}
86
In-Memory representation of a mass spectrometry run.
Definition MSExperiment.h:49
data structure storing all peaks (and optionally their raw data points) of an experiment correspondin...
Definition MultiplexFilteredMSExperiment.h:27
void addPeak(const MultiplexFilteredPeak &peak)
adds a single peak to the results
double getRT(size_t i) const
returns RT of a single peak
std::vector< MultiplexFilteredPeak > result_
peaks which passed the peak pattern filter
Definition MultiplexFilteredMSExperiment.h:81
size_t size() const
returns number of peaks in the result
MultiplexFilteredPeak getPeak(size_t i) const
returns a single peak from the results
void writeDebugOutput(const MSExperiment &exp_picked, const String &debug_out) const
write all peaks to a consensusXML file
double getMZ(size_t i) const
returns m/z of a single peak
std::vector< double > getMZ() const
returns m/z positions of all peaks
std::vector< double > getRT() const
returns RT of all peaks
data structure storing a single peak that passed all filters
Definition MultiplexFilteredPeak.h:44
A more convenient string class.
Definition String.h:34
Main OpenMS namespace.
Definition openswathalgo/include/OpenMS/OPENSWATHALGO/DATAACCESS/ISpectrumAccess.h:19