writeMSP: Save spectra in MSP format to be visualized in NIST

In acinostroza/TargetSearch: A package for the analysis of GC-MS metabolite profiling data

Save spectra in MSP format to be visualized in NIST

Description

This function creates MSP format file from peak intensities that can be viewed with NIST.

Usage

writeMSP(metlib, metprof, file, append = FALSE)

Arguments

metlib	A tsLib object. A metabolite library.
metprof	A tsProfile object. Usually the output of Profile or ProfileCleanUp functions.
file	A string naming the output file.
append	Logical. If TRUE the results will be appended to file. Otherwise, it will overwrite the contents of file.

Details

The generated file can be used to search in other library spectra using the software NIST Search Software. This software is available here (only MS Windows is supported) https://chemdata.nist.gov/dokuwiki/doku.php?id=chemdata:nistlibs

Note: the output file usually has extension .msp, which conflicts with MS Windows Software Patch files. Care is needed to not accidentally double click the file.

Author(s)

Alvaro Cuadros-Inostroza

See Also

peakFind, Profile, ProfileCleanUp, tsLib, tsMSdata, tsProfile

Examples

# here we use precomputed objects, in particular the reference library
#(refLibrary) and the metabolite profile (metabProfile).
data(TSExample)

# to call the function, simply use the aforementioned objects as inputs
# the file 'output_file.msp' can be open in NIST Search Software
writeMSP(refLibrary, metabProfile, file="output_file.msp")

acinostroza/TargetSearch documentation built on Nov. 22, 2024, 3:31 p.m.