How to detect un-targeted compounds in MS data using XCMS in R?

10 January 2019 1 10K Report

I am working on un targeted metabolomics in plant sciences field, what i have in my lab is HPLC-QTOF MS (brukers) i can run MRM mode for fragmented ion detection.

what i want to know is how can i detect un know peaks, i know one method is to use standard compound but what to do with some un know compounds with good peaks in data. i googled it and find that XCMS and METAfrag are the tools used for detection of compound. I want to know how to detect and how to use XCMS i need help .

P. T.

You need to get R and then the XCMS Script. With your raw data and the xcms pakage you can detect and align unkown peaks. Just look in the xcms guide and install R.

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