CASE (Computer-Assisted Structure Elucidation) Study for an Undergraduate Organic Chemistry Class
Ronald Soong, Brent G. Pautler, Arvin Moser, Amy Jenne, Daniel H. Lysak, Antonio Adamo, André J. Simpson
Abstract
Structure determination via NMR spectroscopy is a fundamental topic taught in many advanced level chemistry courses. Despite its importance as an analytical instrument, many students find the principle behind NMR-facilitated structure determination difficult to embrace. To this end, an artificial intelligence (AI) software package, namely, ACD/Structure Elucidator, is used to facilitate the teaching of NMR spectroscopic principles and its application in de novo structure elucidation of large complex organic molecules in an upper level organic chemistry class. For the purpose of this technology report, a set of standard multidimensional NMR spectra of quinidine will be used as an example, illustrating to students the potential of computer-assisted structure elucidation (CASE) as a tool for better understanding NMR spectra.