Integrating LC-MS/MS based molecular networking and analysis of medicinal plants

Investigator: Matt Bertin, University of Rhode Island

Scientific Theme: Environmental Health Sciences

Abstract: In the last decades, liquid chromatography-mass spectrometry (LC-MS) has become the primary analytical technique in the pharmaceutical industry. The incorporation of mass spectrometry in the teaching laboratory is highly relevant to pharmaceutical scientists training in areas such as structure characterization, composition analysis, metabolomics, and quantitative analysis. These skills are in demand in the pharmaceutical industry and this proposed curriculum will expand the LC-MS component of URI teaching laboratories by the incorporating liquid chromatography-tandem mass spectrometry (LC-MS/MS) analysis into an upper division undergraduate laboratory course. LC-MS/MS paired with the computational technique of molecular networking is a cutting-edge data visualization approach that has most notably been used in discovering new drugs from natural sources. The chemical structure of a molecule dictates how it will fragment during the MS/MS procedure and related molecules will show similar fragmentation patterns. The networking procedure clusters molecules into families based on their MS/MS fragmentation patterns. This LC-MS/MS analysis will be integrated into the later weeks of the medicinal chemistry course as students begin to analyze the molecular composition of well-known medicinal plants. Students will be given video lectures on mass spectrometry and tandem mass spectrometry theory. Additionally, students will be given a video tutorial from the PI and a ThermoFisher Scientific applications specialists on LC-MS/MS instrumentation, method development, and spectra acquisition. Each student will have a plant sample run on the LC-MS/MS. Spectra will be transferred to the students, and students will complete the step-by-step tutorial for molecular networking (Aim 1). Students will then ‘unveil’ their networks in a post lab period and the instructor and students will compare networks among students studying the same plant and students studying different plant specimens (Aim 2). Unlike examining conventional MS data, the network data can be accessed on student laptops from home, where they can learn and interact with their metabolite maps outside of the laboratory to enhance virtual education.

Human Health Relevance: The approach detailed in this proposal will create a virtual curriculum module that will expose students to a cutting-edge metabolomics technique in the context of an already existing mini-semester project. Students will gain proficiency in LC-MS/MS analysis, one of the most sought after techniques of prospective employers in the biomedical field.