read_msp_gnps: —————– Read MSP Data from GNPS

In tidymass/metid: Metabolite identification based on MS1 and MS2 spectra

————————————————————————— Read MSP Data from GNPS

Description

This function reads and processes MSP data files from the GNPS (Global Natural Products Social Molecular Networking) database. The function extracts both metadata (such as m/z and intensity) and the spectrum information for each entry. The MSP data is returned as a list of parsed entries.

Usage

read_msp_gnps(file, threads = 5)

Arguments

file	A character vector specifying the file path(s) to the MSP file(s).
threads	Numeric, the number of threads to use for parallel processing. Defaults to '5'.

Details

This function is designed to handle MSP data from the GNPS database. The data is organized into a structured list, where each list element corresponds to a spectrum with associated metadata and peak information.

Value

A list where each element contains:

info	A data frame with metadata for each spectrum (typically containing identifiers like m/z, intensity, and other descriptors).
spec	A data frame with the 'mz' (mass-to-charge ratio) and 'intensity' values of the MS2 spectrum.

Author(s)

Xiaotao Shen [e-mail]

Examples

## Not run: 
# Read MSP data from GNPS
msp_data <- read_msp_gnps(file = "path/to/gnps_data.msp")

## End(Not run)

tidymass/metid documentation built on Oct. 8, 2024, 10:32 p.m.