matchms.importing.load_from_msp module

matchms.importing.load_from_msp.contains_metadata(rline: str) → bool

Check if line contains Spectrum metadata.

matchms.importing.load_from_msp.get_peak_comment(rline: str) → tuple[str, str]

Get the peak comment from the line containing the peak information.

matchms.importing.load_from_msp.get_peak_values(peak: str) → tuple[list[float], list[float]]

Get the m/z and intensity value from the line containing the peak information.

matchms.importing.load_from_msp.load_from_msp(filename: str, metadata_harmonization: bool = True) → Generator[Spectrum, None, None]

MSP file to a Spectrum objects Function that reads a .msp file and converts the info in Spectrum objects.

Parameters:

• filename – Path of the msp file.

• metadata_harmonization (bool, optional) – Set to False if metadata harmonization to default keys is not desired. The default is True.

Yields:

Yield a spectrum object with the data of the msp file

Example:

from matchms.importing import load_from_msp

# Download msp file from MassBank of North America repository at https://mona.fiehnlab.ucdavis.edu/
file_msp = "MoNA-export-GC-MS-first10.msp"
spectra = list(load_from_msp(file_msp))

matchms.importing.load_from_msp.parse_metadata(rline: str, params: dict)

Reads metadata contained in line into params dict.

The complexity of this function stems from the fact that MSP allows for many different formats of metadata.

Parameters:

• rline (str) – The line of the read MSP file that contains metadata.

• params (dict) – The params that the key value pairs of the metadata line will be added to.

matchms.importing.load_from_msp.parse_msp_file(filename: str) → Generator[dict, None, None]

Read msp file and parse info in List of spectrum dictionaries.