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Topics - Cole Wunderlich

1
XCMS / Get Spectra using xcmsSet object instead of xcmsRaw object
Hello all,

I am writing a script and need to generate several mass spectra based on a group of peaks that I have in an xcmsSet object.  As far as I can tell, however, there only exist methods for generating mass spectra using an xcmsRaw object.  I really would like to not have to create additional xcmsRaw objects if at all possible since it takes a LOT of time (especially when processing more than 4 samples and picking peaks using centWave).  So, does anyone know how to generate mass spectra using an xcmsSet object or am I out of luck?

Thanks,
Cole Wunderlich
2
XCMS / rawEIC return in seconds
Is there any way to get rawEIC() to return Rt time in seconds instead of scan number?

Thanks,
Cole
3
Other metabolomics resources / Phenlyalanine Derived Compound Database?
Hello all,

I am doing metabolomics work on the phenylpropanoid pathway in At Col-0 using LC-MS and was wondering if any of you know of a good metabolite database (aside from knapsack) for At metabolites or for phenylpropanoids in general.

Thanks,
Cole