The Interplay of Ion Mobility Mass Spectrometry and Computational Modeling for Structure Elucidation of Small Molecules: An Upper-Level Undergraduate Experiment

A course-based undergraduate research experience (CURE) experiment has been developed, which combines electrospray ionization ion mobility mass spectrometry (ESI-IM-MS) with computational modeling techniques for the analysis of small molecules. It was implemented in undergraduate teaching laboratories for over 8 years. Students link ESI-IM-MS with computational calculations to show how their interplay can elucidate the structures of small molecules chosen by the students. This course-based experiment offers an opportunity to gain experience in a wide range of skills including experimental design, sample preparation, instrument tuning, calibration, and an initial familiarization with computational modeling programs. The work commences with a 4 week planning stage in the first semester (2 × 6 h days per week) where students are taught ESI-IM-MS theory through primary literature and are asked to choose a set of related small molecules, forming their own hypotheses and contextualizing the relevance of their compound set. The subsequent laboratory work, in the following semester, has a 16 day time frame with each day lasting 6 h spread across 8 weeks of a semester which can be tailored to different course requirements. Experiments herein have been conducted by groups of four senior year undergraduate students. The assessment involves prelaboratory preparation discussions including a literature review, a group poster presentation, and an individually written laboratory report.