Structure Elucidation Using Mass Spectrometry and Related Technologies
While Mass Spectrometry (MS) is an extremely sensitive analytical technique, structural characterization of small molecules (metabolites to lipids and peptides) using MS data only remains a huge challenge and a major bottleneck in a number of areas like metabolomics, glycomics and natural product chemistry.
We are developing computational and experimental strategies to assign molecular structures to spectra based on 3D structural interpretation of MS, tandem MS, and Ion Mobility Spectrometry (IMS) data. These include computing accurate gas-phase structures and prediction of fragmentation chemistries and harmonisation of MS with other analytical techniques like microED, NMR and gas-phase ‘action’ IR spectroscopy. Our work also aims at developing new ML-based structure elucidation techniques and reducing the current MS vs. NMR information gap while keeping the sensitivity of the former.
