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

A lab-based experiment, combining ion mobility mass spectrometry (IM-MS) with computational modelling techniques for the analysis of small molecules, has been developed for use in undergraduate teaching laboratories over eight years. Students link IM-MS with computational calculations to show how their interplay can elucidate the structures of molecules chosen by the students. This experiment offers an opportunity to gain experience in a wide range of skills including experimental design, sample preparation, instrument tuning, calibration, and an initial familiarisation with computational modelling programs. The work commences with a 4-week planning stage in the first semester (2 x 6-hour days per week) where students are taught IM-MS theory and are asked to choose a set of related small molecules. The subsequent laboratory work, in the following semester, has a 16-day timeframe with each day lasting 6 hours 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 pre-laboratory preparation discussions including a literature review, a group poster presentation and an individually written laboratory report.