Untargeted Metabolomics Pipeline Development for Natural Products

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Small molecule chemistry governs many of the interactions in the natural world, from interspecies communication in chemical ecology, to the propagation of disease in human health. However, there remains no facile mechanism to describe either the chemical constitution, or the identities of molecules from complex unknown samples. In contrast to targeted metabolomics, where excellent methods exist to quantify the concentrations of hundreds of target analytes in a single experiment, data analysis tools in untargeted metabolomics are rudimentary at best. Current tools suffer from very high false discovery rates (sometimes over 90%) and poor accuracy for metabolite identification. We will use a combination of developments in mass spectrometry methods for natural products, custom software code, novel data analysis algorithms. Big Data processing methods, and a newly created natural products structure database to develop a unique, accurate and flexible platform for untargeted metabolomics for natural products.