write_msp: Write MSP Data to a File

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

Write MSP Data to a File

Description

This function writes MSP (Mass Spectral Peak) data to a '.msp' file format. It saves the spectrum data along with precursor m/z information and metadata for each entry.

Usage

write_msp(info, fn.pre, spec.all)

Arguments

info	A data frame containing metadata information for each spectrum, where each row represents a spectrum. The data frame must contain a column named ''Mass'' representing the precursor m/z values.
fn.pre	A character string representing the prefix for the output file name. The file will be saved with the format 'prefix_spectra.msp'.
spec.all	A list of data frames where each element corresponds to the MS/MS spectrum of a particular compound. Each data frame must have two columns: 'mz' (mass-to-charge ratio) and 'intensity'.

Details

This function takes metadata and spectral data and writes them in the '.msp' format, which is commonly used to store mass spectra data. The output file is generated based on the provided prefix and contains all the spectra and their associated information.

Value

The function does not return any output but writes an MSP file to the disk.

Author(s)

Xiaotao Shen [e-mail]

Examples

## Not run: 
# Example of writing MSP data
info <- data.frame(Mass = c(300.12, 250.14), Name = c("Compound1", "Compound2"))
spec.all <- list(
  data.frame(mz = c(100, 150, 200), intensity = c(1000, 1500, 2000)),
  data.frame(mz = c(110, 160, 210), intensity = c(1200, 1300, 1400))
)
write_msp(info, fn.pre = "example", spec.all = spec.all)

## End(Not run)

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