FIGURE 1.
Schematic representation of integrated analytical workflow (UHPLC-MS-SPE-NMR and MicroED) for automated purification and structure elucidation of targeted metabolites. The platform allows putative identification of metabolites based upon retention time, accurate mass, and MS/MS database searches. Targeted metabolites that are unidentified or require further structural confirmation can be purified simultaneously using the UHPLC-MS-SPE system in an automated manner. Structures of purified metabolites can then be confirmed or elucidated by NMR or MicroED.