Metabolite identification remains a major hurdle in metabolomics studies. For metabolites that are not in experimental standard reference databases, it is important to be able to integrate information from multiple analytical techniques for identification. Natural products research has traditionally used activity-guided fractionation to isolate a compound of interest and then to identify it using both mass spectrometry and NMR spectroscopy. However, in traditional metabolomics studies, it remains challenging to efficiently integrate data from these technologies. We are developing a hybrid approach to metabolomics samples that involves large-scale HPLC fractionation of a pooled sample and then measuring each fraction by LC-MS, LC-MS/MS, and 1D and 2D NMR. The resulting data are a useful and enduring resource to aid in the identification of features of interest from either LC-MS or NMR profiling data.

Development and use of metabolite fraction libraries

ACS Fall 2021

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