31#include "../exportinmportconfig.h"
41class QualifiedMassSpectrum;
44typedef std::shared_ptr<const QualifiedMassSpectrum>
85 double intensity_value = 0)
126 void setEmptyMassSpectrum(
bool is_empty_mass_spectrum);
127 bool isEmptyMassSpectrum()
const;
129 void setMsLevel(
uint ms_level);
130 uint getMsLevel()
const;
149 double getPrecursorMass(
bool *ok_p =
nullptr)
const;
151 QString getPrecursorDataMzValuesAsString(
152 const std::vector<PrecursorIonData> &precursor_ion_data_vector,
153 const QString &separator =
"\n")
const;
155 getPrecursorDataMzValuesAsString(
const QString &separator =
"\n")
const;
156 QString getMzSortedPrecursorDataMzValuesAsString(
157 const QString &separator =
"\n")
const;
163 uint getPrecursorCharge(
bool *ok =
nullptr)
const;
164 QString getPrecursorDataChargeValuesAsString(
165 const std::vector<PrecursorIonData> &precursor_ion_data_vector,
166 const QString &separator =
"\n")
const;
168 getPrecursorDataChargeValuesAsString(
const QString &separator =
"\n")
const;
169 QString getMzSortedPrecursorDataChargeValuesAsString(
170 const QString &separator =
"\n")
const;
177 pappso_double getPrecursorIntensity(
bool *ok =
nullptr)
const;
179 void setPrecursorSpectrumIndex(std::size_t precursor_scan_num);
180 std::size_t getPrecursorSpectrumIndex()
const;
182 void setPrecursorNativeId(
const QString &native_id);
183 const QString &getPrecursorNativeId()
const;
186 const std::vector<PrecursorIonData> &getPrecursorIonData()
const;
187 std::vector<PrecursorIonData> getPrecursorIonDataSortedWithMz()
const;
190 const QVariant &value);
194 std::size_t size()
const;
196 QString toString(
bool with_data =
false)
const;
205 bool m_isEmptyMassSpectrum =
false;
208 unsigned int m_msLevel = 0;
218 std::size_t m_precursorSpectrumIndex =
219 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
@ IsolationMzWidth
m/z isolation window width (left + right)
@ TimsFrameIonMobOneOverK0Begin
@ TimsFrameIonMobOneOverK0End
@ TimsFrameIonMobScanIndexBegin
@ TimsFrameIonMobScanIndexEnd
@ TimsIonMobScanOneOverK0
1/kO of a simple scan
@ TimsFrameMzIndexBegin
Bruker's timsTOF mz index frame start range.
@ CollisionEnergy
Bruker's timsTOF collision energy.
@ IsolationMz
isolation m/z value
@ TimsFrameScansCount
Bruker's timsTOF frame's total ion mobility slots.
@ TimsFrameMzIndexEnd
Bruker's timsTOF mz index frame end range.
@ BrukerPrecursorIndex
Bruker's timsTOF precursor index.
std::shared_ptr< MassSpectrum > MassSpectrumSPtr
PrecursorIonData(double mz_value=0, int charge_value=0, double intensity_value=0)