Hey all-- I've noticed that many metabolomics papers use principal components analysis of the data, involving spectral binning of the spectra. I've seen that Chenomx, AMIX (from Bruker), and the ChemoSpectra package for R can all do it. Does anyone have a preferred method? Any other software besides the ones I've listed? Any reasons for using one over another? Best, –Davis asked Jul 23 '12 at 13:47 |