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Topic: Volatile compound identification using XCMS or metaboanalyst (Read 1607 times) previous topic - next topic

Volatile compound identification using XCMS or metaboanalyst

Hi there,

Although this forum is focused on metabolomics, i found the xcms and metaboanalyst software very useful for food science as well.

I am running some food samples on an Agilent GC-MS and looking at volatile compounds that differentiate between samples. The program XCMS and metaboanalyst utilized together has been very useful in looking at general trends in my data through the PCAs plotted by metaboanalyst. However, my question is, is there a way to identify the significant volatile compounds using a library based on the peak table created from xcms (mass ions and retention times)?

Another option would be to find a way to extract a chromatogram that has been aligned based on its retention time and to load that into chemstation/masshunter linked with NIST however, i don't know how to do that.

Anyone out there having the same problem or any solutions??

much thanks in advance,
valentina