31#include "../exportinmportconfig.h"
41class QualifiedMassSpectrum;
44typedef std::shared_ptr<const QualifiedMassSpectrum>
77 double intensity_value = 0)
117 void setEmptyMassSpectrum(
bool is_empty_mass_spectrum);
118 bool isEmptyMassSpectrum()
const;
120 void setMsLevel(
uint ms_level);
121 uint getMsLevel()
const;
140 double getPrecursorMass(
bool *ok_p=
nullptr)
const;
142 QString getPrecursorDataMzValuesAsString(
143 const std::vector<PrecursorIonData> &precursor_ion_data_vector,
144 const QString &separator =
"\n")
const;
146 getPrecursorDataMzValuesAsString(
const QString &separator =
"\n")
const;
147 QString getMzSortedPrecursorDataMzValuesAsString(
148 const QString &separator =
"\n")
const;
154 uint getPrecursorCharge(
bool *ok =
nullptr)
const;
155 QString getPrecursorDataChargeValuesAsString(
156 const std::vector<PrecursorIonData> &precursor_ion_data_vector,
157 const QString &separator =
"\n")
const;
159 getPrecursorDataChargeValuesAsString(
const QString &separator =
"\n")
const;
160 QString getMzSortedPrecursorDataChargeValuesAsString(
161 const QString &separator =
"\n")
const;
168 pappso_double getPrecursorIntensity(
bool *ok =
nullptr)
const;
170 void setPrecursorSpectrumIndex(std::size_t precursor_scan_num);
171 std::size_t getPrecursorSpectrumIndex()
const;
173 void setPrecursorNativeId(
const QString &native_id);
174 const QString &getPrecursorNativeId()
const;
177 const std::vector<PrecursorIonData> &getPrecursorIonData()
const;
178 std::vector<PrecursorIonData> getPrecursorIonDataSortedWithMz()
const;
181 const QVariant &value);
185 std::size_t size()
const;
187 QString toString(
bool with_data =
false)
const;
196 bool m_isEmptyMassSpectrum =
false;
199 unsigned int m_msLevel = 0;
209 std::size_t m_precursorSpectrumIndex =
210 std::numeric_limits<std::size_t>::max();
Class representing a fully specified mass spectrum.
std::vector< PrecursorIonData > m_precursorIonData
std::map< QualifiedMassSpectrumParameter, QVariant > m_paramsMap
map containing any parameter value for this spectrum
QString m_precursorNativeId
Native XML id of the spectrum relative to the mz data native file.
MassSpectrumId m_massSpectrumId
Id of the mass spectrum.
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
std::shared_ptr< QualifiedMassSpectrum > QualifiedMassSpectrumSPtr
double pappso_double
A type definition for doubles.
std::shared_ptr< const QualifiedMassSpectrum > QualifiedMassSpectrumCstSPtr
std::shared_ptr< const MassSpectrum > MassSpectrumCstSPtr
QualifiedMassSpectrumParameter
@ ScanNumber
scan number: Ordinal number of the scan indicating its order of acquisition within a mass spectrometr...
@ TimsFrameInvKoBegin
Bruker's Tims tof 1/K0 frame start range.
@ TimsFrameMzIndexBegin
Bruker's Tims tof mz index frame start range.
@ CollisionEnergy
Bruker's Tims tof collision energy.
@ IsolationMz
isolation window
@ OneOverK0
1/kO of a simple scan
@ OneOverK0end
1/k0 of last acquisition for composite pasef MS/MS spectrum
@ IsolationWidth
isolation window width
@ TimsFrameMzIndexEnd
Bruker's Tims tof mz index frame end range.
@ BrukerPrecursorIndex
Bruker's Tims tof precursor index.
@ TimsFrameInvKoEnd
Bruker's Tims tof 1/K0 frame end range.
std::shared_ptr< MassSpectrum > MassSpectrumSPtr
PrecursorIonData(double mz_value=0, int charge_value=0, double intensity_value=0)