matchms.exporting package¶
Functions for exporting mass spectral data¶
Individual Spectrum()
, or lists of Spectrum()
can be exported to json, mgf, or msp files.
- matchms.exporting.save_as_json(spectrums: List[Spectrum], filename: str, export_style: str = 'matchms')[source]¶
Save spectrum(s) as json file.
losses
of spectrum will not be saved.Example:
import numpy as np from matchms import Spectrum from matchms.exporting import save_as_json # Create dummy spectrum spectrum = Spectrum(mz=np.array([100, 200, 300], dtype="float"), intensities=np.array([10, 10, 500], dtype="float"), metadata={"charge": -1, "inchi": '"InChI=1S/C6H12"', "precursor_mz": 222.2}) # Write spectrum to test file save_as_json(spectrum, "test.json")
- Parameters:
spectrums – Expected input is a list of
Spectrum
objects.filename – Provide filename to save spectrum(s).
export_style – Converts the keys to the required export style. One of [“matchms”, “massbank”, “nist”, “riken”, “gnps”]. Default is “matchms”
- matchms.exporting.save_as_mgf(spectrums: List[Spectrum] | Spectrum, filename: str, export_style: str = 'matchms')[source]¶
Save spectrum(s) as mgf file.
losses
of spectrum will not be saved.Example:
import numpy as np from matchms import Spectrum from matchms.exporting import save_as_mgf # Create dummy spectrum spectrum = Spectrum(mz=np.array([100, 200, 300], dtype="float"), intensities=np.array([10, 10, 500], dtype="float"), metadata={"charge": -1, "inchi": '"InChI=1S/C6H12"', "precursor_mz": 222.2}) # Write spectrum to test file save_as_mgf(spectrum, "test.mgf")
- Parameters:
spectrums – Expected input are match.Spectrum.Spectrum() objects.
filename – Provide filename to save spectrum(s).
export_style – Converts the keys to the required export style. One of [“matchms”, “massbank”, “nist”, “riken”, “gnps”]. Default is “matchms”
- matchms.exporting.save_as_msp(spectrums: List[Spectrum], filename: str, write_peak_comments: bool = True, mode: str = 'a', style: str = 'matchms')[source]¶
Save spectrum(s) as msp file.
losses
of spectrum will not be saved.Example:
import numpy as np from matchms import Spectrum from matchms.exporting import save_as_msp # Create dummy spectrum spectrum = Spectrum(mz=np.array([100, 200, 300], dtype="float"), intensities=np.array([10, 10, 500], dtype="float"), metadata={"charge": -1, "inchi": '"InChI=1S/C6H12"', "precursor_mz": 222.2}) # Write spectrum to test file save_as_msp(spectrum, "test.msp")
- Parameters:
spectrums – Expected input are match.Spectrum.Spectrum() objects.
filename – Provide filename to save spectrum(s).
write_peak_comments – Writes peak comments to individual peaks after the respective mz/intensity pair when set to True. Default is True.
mode – Mode on how to write to file. One of [“w”, “a”] (write/append). Default is append.
style – Converts the keys to required Export style. One of [“massbank”, “nist”, “riken”, “gnps”]. Default is “matchms”
- matchms.exporting.save_spectra(spectrums: List[Spectrum], file: str, export_style: str = 'matchms') None [source]¶
Saves spectra as the file type specified.
The following file extensions can be used: “json”, “mgf”, “msp”
Args:¶
- spectrums:
The spectra that are saved.
- file:
Path to file containing spectra, with file extension “json”, “mgf”, “msp”
- ftype:
Optional. Filetype
- export_style:
Converts the keys to the required export style. One of [“matchms”, “massbank”, “nist”, “riken”, “gnps”]. Default is “matchms”