This function reads Mass Spectrometry (MS) data in MSP format from a database, processes the data, and extracts MS2 spectra along with metadata (such as m/z, retention time, and other possible descriptors) from the file. The function supports handling various MSP formats, including those generated by specific software like MetAnalyzer.
read_msp_database(file, threads = 4)A list where each element contains:
A named list containing metadata such as `mz` (mass-to-charge ratio), `rt` (retention time), and other descriptors for each spectrum.
A data frame containing the `mz` and `intensity` values of the MS2 spectrum.
The function parses MSP files, extracting both metadata and MS2 spectra, organizing the data into a structured format for further analysis. It can handle MSP data from various sources, including those with custom formats like MetAnalyzer.
if (FALSE) { # \dontrun{
# Read MSP data from a database
msp_data <- read_msp_database(file = "path/to/database.msp")
} # }