Development of a Robust Platform for Infrared Ion Spectroscopy: A New Addition to the Analytical Toolkit for Enhanced Metabolite Structure Elucidation.

ABSTRACT: Metabolite identification is essential in drug metabolism and pharmacokinetics (DMPK) studies and plays a pivotal role throughout the drug development process, from informing drug design to evaluating safety and efficacy. Mass spectrometry (MS) is the analytical technique of choice for characterizing metabolites due to its selectivity and sensitivity, particularly when paired with chromatographic methods. However, MS encounters challenges in structural characterization. This study employs infrared ion spectroscopy (IRIS) to differentiate isomeric compounds and demonstrates the robustness of a newly developed IRIS platform. We showcase applications in metabolite identification by determining the site of glucuronidation and phase I oxidation in selected drug molecules. Employing density func

SUBMITTER: van Wieringen T 

PROVIDER: S-EPMC12355478 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature