New Biotransformation Prediction Engine Integrated into a Metabolite Identification Solution
Poster Mar 02, 2018
Richard Lee, Rytis Kubilius, Vitaly Lashin, Alexandre Sakarov
In the analysis of xenobiotic metabolism, the main analytical platform for studying experiments is liquid chromatography coupled to a high resolution mass spectrometer. There have been a number of advancements in the hardware used, as well as the software that processes these data. However, bottlenecks remain in the workflow and especially in the structure elucidation phase. A new prediction algorithm was developed to aid in the identification of possible metabolites within an LC/MS dataset. The work presented here describes the integration of new prediction methods that determine the likelihood of biotransformation reactions, and subsequent metabolite identification within an automated processing routine.