Writes all spectra in the OrgMassSpecR data frame format to a single text file in NIST MSP format. The MSP files can be imported into the NIST MS Search program to make a custom seachable library.
data frame containing the mass spectra.
data frame containing the metadata.
character string. Name (including path if needed) of the MSP text file.
charater string applied to the COMMENT field of the MSP file. The comment is applied to all spectra.
The spectra and metadata data frame format is
specified in the help files for the
in the spectral library packages, for example see
SpecLibExample::LibraryReport. The spectra data frame must
contain at least columns:
intensity. The metadata data frame must contain at least columns:
The NAME field for each spectrum in the MSP file is assigned
compound in the metadata data frame.
Newlines are CR+LF since the NIST MS Search program is Windows based.
An MSP file is written using a
Nathan G. Dodder
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## Simple example to illustrate the input data formats. spectra <- data.frame(filename = c(rep("Spectrum A", 2), rep("Spectrum B", 2)), mz = c(50, 51, 100, 101), intensity = c(70, 71, 90, 91)) metadata <- data.frame(filename = c("Spectrum A", "Spectrum B"), compound = c("Compound A", "Compound B")) ## Not run: WriteMspFile(spectra = spectra, metadata = metadata, filename = "Test.txt", comment = "Test Comment") ## End(Not run) ## Example using SpecLibExample package located at http://OrgMassSpec.github.io/libraries.html. ## Not run: library(SpecLibExample) WriteMspFile(spectra = spec, metadata = meta, comment = "example output") ## End(Not run)
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