ms2pip.spectrum
MS2 spectrum handling.
- class ms2pip.spectrum.Spectrum(*, mz, intensity, annotations=None, identifier=None, peptidoform=None, precursor_mz=None, precursor_charge=None, retention_time=None, mass_tolerance=None, mass_tolerance_unit=None)[source]
Bases:
BaseModel
MS2 spectrum.
- Parameters:
mz (numpy.ndarray) – Array of m/z values.
intensity (numpy.ndarray) – Array of intensity values.
annotations (numpy.ndarray | None) – Array of peak annotations.
identifier (str | None) – Spectrum identifier.
peptidoform (psm_utils.peptidoform.Peptidoform | str | None) – Peptidoform.
precursor_mz (float | None) – Precursor m/z.
precursor_charge (int | None) – Precursor charge.
retention_time (float | None) – Retention time.
mass_tolerance (float | None) – Mass tolerance for spectrum annotation.
mass_tolerance_unit (str | None) – Unit of mass tolerance for spectrum annotation.
- property tic
Total ion current.
- remove_reporter_ions(label_type=None)[source]
Set the intensity of reporter ions to 0.
- Return type:
None
- remove_precursor(tolerance=0.02)[source]
Set the intensity of the precursor peak to 0.
- Return type:
None
- to_spectrum_utils()[source]
Convert to spectrum_utils.spectrum.MsmsSpectrum.
Notes
Requires spectrum_utils to be installed.
If the
precursor_mz
orprecursor_charge
attributes are not set, the theoretical m/z and precursor charge of thepeptidoform
attribute are used, if present. Otherwise,ValueError
is raised.
- class ms2pip.spectrum.ObservedSpectrum(*, mz, intensity, annotations=None, identifier=None, peptidoform=None, precursor_mz=None, precursor_charge=None, retention_time=None, mass_tolerance=None, mass_tolerance_unit=None)[source]
Bases:
Spectrum
MS2 spectrum.
- Parameters:
mz (numpy.ndarray) – Array of m/z values.
intensity (numpy.ndarray) – Array of intensity values.
annotations (numpy.ndarray | None) – Array of peak annotations.
identifier (str | None) – Spectrum identifier.
peptidoform (psm_utils.peptidoform.Peptidoform | str | None) – Peptidoform.
precursor_mz (float | None) – Precursor m/z.
precursor_charge (int | None) – Precursor charge.
retention_time (float | None) – Retention time.
mass_tolerance (float | None) – Mass tolerance for spectrum annotation.
mass_tolerance_unit (str | None) – Unit of mass tolerance for spectrum annotation.
- class ms2pip.spectrum.PredictedSpectrum(*, mz, intensity, annotations=None, identifier=None, peptidoform=None, precursor_mz=None, precursor_charge=None, retention_time=None, mass_tolerance=0.001, mass_tolerance_unit='Da')[source]
Bases:
Spectrum
MS2 spectrum.
- Parameters:
mz (numpy.ndarray) – Array of m/z values.
intensity (numpy.ndarray) – Array of intensity values.
annotations (numpy.ndarray | None) – Array of peak annotations.
identifier (str | None) – Spectrum identifier.
peptidoform (psm_utils.peptidoform.Peptidoform | str | None) – Peptidoform.
precursor_mz (float | None) – Precursor m/z.
precursor_charge (int | None) – Precursor charge.
retention_time (float | None) – Retention time.
mass_tolerance (float | None) – Mass tolerance for spectrum annotation.
mass_tolerance_unit (str | None) – Unit of mass tolerance for spectrum annotation.