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.
write_msp(info, fn.pre, spec.all)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.
A character string representing the prefix for the output file name. The file will be saved with the format `prefix_spectra.msp`.
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`.
The function does not return any output but writes an MSP file to the disk.
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.
if (FALSE) { # \dontrun{
# 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)
} # }