The Art of Structure Elucidation of Small Molecules Using Mass Spectrometry
Instructor: Dejan Nikolic, University of Illinois at Chicago
Wednesday, December 11, 2024 ◉ 1:00 pm to 3:00 pm EST
Cost: $250
Track: Bioanalytics & Life Sciences
Course Level: Intermediate
Course Description: Mass spectrometry is an indispensable tool for structure elucidation of small molecules. In many instances, tandem mass spectrum is all that analyst has to identify an unknown molecule. Therefore, being able to identify an unknown compound from mass spectrometric data is a valuable skill that any user of mass spectrometry should develop.
The overall motto of the course is “from spectrum to structure”. The course will provide step-by-step instruction on how to extract maximum information from mass spectrometric data to arrive at a reasonable structure. Participants will learn how to determine elemental composition, interpret tandem mass spectra, use spectral and compound databases and describe confidence level in compound identification. The emphasis of the course is on manual (“pencil and paper”) interpretation of data, though recently developed computational tools will also be briefly discussed. Approaches described in class will be illustrated by working through selected problems from the recent CASMI contests and The Lockdown Mass Spec Challenge. Drawing on the experience from these contests students will learn how to avoid most common mistakes in structure ID and obtain a solid grasp on the power and limitations of mass spectrometry for structure ID. The course will deal exclusively with data obtained from soft ionization methods; EI spectra will not be discussed. The practice problems will mostly deal with low molecular mass compounds (❮400Da) so that students can build their skills from the ground up. Though naturally occurring compounds will be featured prominently, examples of synthetic molecules will also be presented. After the course, the participants will be given a take-home problem set that can be used to further practice the methods learned in class. So, bring some paper and a pencil and let’s solve some spectra!
Target Audience: Students and professionals working in the fields that require compound identification using mass spectrometry. Although the course leans towards identification of natural products, the approaches discussed in the class are applicable to other fields such as environmental or forensic sciences. Basic knowledge of mass spectrometry is expected.
Target Audience: Students and professionals working in the fields that require compound identification using mass spectrometry. Although the course leans towards identification of natural products, the approaches discussed in the class are applicable to other fields such as environmental or forensic sciences. Basic knowledge of mass spectrometry is expected.
Learning Objectives:
At the end of the course, students will be able to:
1. Confidently determine elemental composition from MS data
2. Propose a reasonable structure from tandem mass spectral data
3. Understand origins of major fragment ions in tandem mass spectra
4. Assign confidence in the structure proposal and understand limitations of MS for structure elucidation
About the Instructor
Elizabeth N. Treher, PhD has extensive experience in radiopharmaceutical discovery and development, clinical research, radionuclide migration, solar neutrino research, and radiochemistry in nuclear fission. She led teams that patented brain & heart imaging agents and has more than 90 publications & patents. Liz has an M.A. and Ph.D. in nuclear and radiochemistry and was a National Science Foundation Postdoctoral Fellow. As an invited member of the first U.S. delegation to China for Education and Training & co-founder of The Learning Key, Liz has developed hundreds of training programs customized for those in technical roles and designed many team-based learning tools, including The PHARM Game®. Her most recent book is “A Guide to Success for Technical Managers: Supervising in Research, Development, and Engineering,” published by Wiley & Sons. She lives in northeastern Minnesota and can be reached at 215-534-3363 or by email at entreher@thelearningkey.com
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