Fig. 1: Comparative metabolomics with Metaboseek.

a Metaboseek includes an integrated XCMS module for feature detection and feature grouping (with CAMERA annotation) and accepts feature tables generated by other software. b Features can be annotated and prioritized using extensive filtering options and integrated statistics tools. Raw data for each molecular feature can be browsed rapidly, including associated EICs, MS1, and MS/MS spectra. c The data browser interacts with a suite of structure elucidation tools, e.g., SIRIUS-based molecular formula and structure prediction, the Label Finder to identify isotope-labeled compounds, and the MS/MS pattern finder to identify MS features with characteristic fragmentation patterns.