API Reference ¶

Table of Contents

`msp2lib.core`¶

Convert an MSP file representing one or more Mass Spectra to a NIST MS Search user library.

Docker must be installed to use this program.

The first time this script is run it will download the latest version of the docker image automatically.

This can also be done manually, such as to upgrade to the latest version, by running with the --get-docker-image flag.

msp2lib.core.main()[source]¶: Entry point for running from the command line.

msp2lib.core.msp2lib(msp_file, output_dir, lib_name=None)[source]¶

Convert the provided MSP file to a NIST User Library, and store the newly created library in the given output directory.

Parameters:	msp_file (str or pathlib.Path) – The MSP file to convert to a NIST User Library output_dir (str or pathlib.Path) – The directory to store the NIST User Library in lib_name (str, optional) – The name of the NIST User Library. If `None` this will be the filename of the MSP file without the extension.

Convert an MSP file representing one or more Mass Spectra to a NIST MS Search user library.

Docker must be installed to use this program.

The first time this script is run it will download the latest version of the docker image automatically.

This can also be done manually, such as to upgrade to the latest version, by running with the --get-docker-image flag.

msp2lib.core.main()[source]: Entry point for running from the command line.

msp2lib.core.msp2lib(msp_file, output_dir, lib_name=None)[source]

Convert the provided MSP file to a NIST User Library, and store the newly created library in the given output directory.

Parameters:	msp_file (str or pathlib.Path) – The MSP file to convert to a NIST User Library output_dir (str or pathlib.Path) – The directory to store the NIST User Library in lib_name (str, optional) – The name of the NIST User Library. If `None` this will be the filename of the MSP file without the extension.