1D-O1-1525 PDF
The Value of Raw Data in Untargeted Metabolomics
Raw mass chromatogram data obtained from untargeted metabolome analyses are essential for checking the quality of the peak detection and annotation results calculated automatically using data processing tools. We provide the MassChroViewer tool, in which raw mass chromatogram data obtained by liquid chromatography-mass spectrometry are visualized in two dimensions by retention time vs. m/z value and the peak positions extracted using data processing tools can be overlaid. The raw data are also useful to obtain previously unexpected results by reanalyzing the data unless a perfect peak detection and annotation method is established. Therefore, an availability of raw data is essential for public databases for further utilization of metabolome data.