matchms.exporting.save_as_json module

matchms.exporting.save_as_json.create_spectrum_json_encoder(export_style)

Creates a custom JSON encoder for matchms.Spectrum.Spectrum objects.

matchms.exporting.save_as_json.save_as_json(spectra: list[Spectrum], filename: str, export_style: str = 'matchms') → None

Save spectrum(s) as json file.

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:

• spectra – 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”