31 #include "../exportinmportconfig.h"
41 class QualifiedMassSpectrum;
44 typedef std::shared_ptr<const QualifiedMassSpectrum>
69 double intensity_value = 0)
109 void setEmptyMassSpectrum(
bool is_empty_mass_spectrum);
110 bool isEmptyMassSpectrum()
const;
112 void setMsLevel(
uint ms_level);
113 uint getMsLevel()
const;
123 QString getPrecursorDataMzValuesAsString(
124 const std::vector<PrecursorIonData> &precursor_ion_data_vector,
125 const QString &separator =
"\n")
const;
127 getPrecursorDataMzValuesAsString(
const QString &separator =
"\n")
const;
128 QString getMzSortedPrecursorDataMzValuesAsString(
129 const QString &separator =
"\n")
const;
131 uint getPrecursorCharge(
bool *ok =
nullptr)
const;
132 QString getPrecursorDataChargeValuesAsString(
133 const std::vector<PrecursorIonData> &precursor_ion_data_vector,
134 const QString &separator =
"\n")
const;
136 getPrecursorDataChargeValuesAsString(
const QString &separator =
"\n")
const;
137 QString getMzSortedPrecursorDataChargeValuesAsString(
138 const QString &separator =
"\n")
const;
140 pappso_double getPrecursorIntensity(
bool *ok =
nullptr)
const;
142 void setPrecursorSpectrumIndex(std::size_t precursor_scan_num);
143 std::size_t getPrecursorSpectrumIndex()
const;
145 void setPrecursorNativeId(
const QString &native_id);
146 const QString &getPrecursorNativeId()
const;
149 const std::vector<PrecursorIonData> &getPrecursorIonData()
const;
150 std::vector<PrecursorIonData> getPrecursorIonDataSortedWithMz()
const;
153 const QVariant &value);
157 std::size_t size()
const;
159 QString toString()
const;
168 bool m_isEmptyMassSpectrum =
false;
171 unsigned int m_msLevel = 0;
181 std::size_t m_precursorSpectrumIndex =
182 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
@ 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
@ BrukerPrecursorIndex
Bruker's Tims tof precursor index.
std::shared_ptr< MassSpectrum > MassSpectrumSPtr
PrecursorIonData(double mz_value=0, int charge_value=0, double intensity_value=0)