matchms.exporting.save_as_msp module

matchms.exporting.save_as_msp.save_as_msp(spectra: list[Spectrum], filename: str, write_peak_comments: bool = True, file_mode: str = 'a', style: str = 'matchms', peak_sep: str = '\t')[source]

Save spectrum(s) as msp file.

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:

  • spectra – 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.

  • file_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”

  • peak_sep – Separator to use for writing the msp file.