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

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.

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`.

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.

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.

Author

Xiaotao Shen xiaotao.shen@outlook.com

Examples

if (FALSE) { # \dontrun{
# Read MSP data from GNPS
msp_data <- read_msp_gnps(file = "path/to/gnps_data.msp")
} # }