XCMS GCMS deconvolution script

sneumann / xcms

This is the git repository matching the Bioconductor package xcms: LC/MS and GC/MS Data Analysis

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XCMS GCMS deconvolution script #560

Open tatibren opened 3 years ago

tatibren commented 3 years ago

I am trying to deconvolute a GCMS data set for further compound identification using XCMS. Could someone suggest a script for that... Thanks...

sneumann commented 3 years ago

Hi, the very quick answer is that the normal xcms vignette has what you need. You will want to adapt the parameters on Peakwidths (much more narrow) and keep in mind that you don't get the compound spectra, but all peaks individually. You could check

https://www.mdpi.com/2218-1989/9/10/200

for packages more specialized in gcms, some of which build on top of xcms.

Yours, Steffen

I blame Android for the brevity and typos