Raw grouped metabolite abundances

Pooled QC and process blanks were processed in Agilent Profinder (B.08 SP3, Agilent, Santa Clara, CA) recursive batch feature extraction, with a retention time window from 1.5 to 13.5 min, noise cutoff of 3000 ion counts, retention time tolerance of 0.2 min, and mass tolerance of 20 ppm. The resulting metabolites were manually inspected to remove compounds that were present in process blanks, correct errors in integration, and eliminate incorrectly extracted non-peaks. The resulting metabolite list was then used for a targeted feature extraction of the samples and re-extraction of the pooled QCs. Further manual inspection of peak quality, following the same guidelines, yielded 491 and 415 total metabolites in positive and negative modes, respectively.