Nothing
WriteMspFile <- function(spectra,
metadata,
filename = "library.msp",
comment = "") {
zz <- file(description = filename, open = "w")
spectra.names <- unique(spectra$filename)
for(i in 1:length(spectra.names)) {
spectrum.name <- as.character(spectra.names[i])
spectrum <- droplevels(spectra[spectra$filename == spectrum.name, ])
metadat <- metadata[metadata$filename == spectrum.name, ]
cat(paste("NAME: ", na.omit(metadat$compound), "\r\n", sep = ""), file = zz)
cat(paste("COMMENT: ", comment, "\r\n", sep = ""), file = zz)
cat(paste("Num Peaks: ", nrow(spectrum), "\r\n", sep = ""), file = zz)
cat(paste(paste(spectrum$mz, spectrum$intensity, sep = " "), ";", sep = ""),
file = zz, sep = "\r\n")
cat("\r\n", file = zz)
}
close(zz)
}
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