Computer‐assisted structure elucidation (CASE): Current and future perspectives
Mikhail E. Elyashberg, Dimitris Argyropoulos · Magnetic Resonance in Chemistry · 2021
The first publications on computer-assisted structure elucidation (CASE) appeared more than 50 years ago using IR spectra. Since then, the method has been greatly developed using 1D and 2D NMR spectra as the main source of structural information. There are several CASE expert systems that have been developed, and many structures of complex natural products have been elucidated or revised using these tools. Even though some may think that CASE has reached its peak after this time, we believe that the power of CASE systems will increase continuously, as advances in related scientific fields will be incorporated in them. In particular, the invention of new, more informative NMR experiments, the synergy with DFT methods, and the application of artificial intelligence and machine learning methodologies will help CASE address problems not possible presently. In this respect, we believe that the golden age of CASE is still in the future. Mikhail E. Elyashberg graduated from the Faculty of Physics at Tomsk State University, USSR, in 1959. He obtained a PhD in Physics–Mathematics from the Moscow Pedagogical University in 1970 and a Doctor of Science in Chemistry in 1984 from the Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences. He was appointed professor of analytical chemistry in 1992. He started his scientific work as a research engineer in Institute No. 4 of the USSR Ministry of Defense, Moscow, between 1959 and 1963. In 1963, he joined the All-Russian Institute for Organic Synthesis, Moscow, as a scientist. In 1981, he founded the Laboratory of Molecular Spectroscopy and directed it until 2001. Since 1995, he is a leading researcher of the Russian Academy of Sciences. Since 2001, he is a senior scientist at ACD/Labs. He received the Gold Medal and Russian Federation State Prize in science in 1999. He has published approximately 130 articles including invited reviews and authored five books. His main research interests are on molecular spectroscopy (NMR, MS, IR/Raman) and computer-assisted structure elucidation (CASE). Dimitris Argyropoulos received a PhD in Chemistry in 1997 from the National and Kapodistrian University of Athens, Greece. He has been a researcher at the Military Centre of Biological Research, Athens, Greece, from 1998 to 1999. He then moved to Germany where he was an applications chemist in NMR at Varian Deutschland GmbH in Darmstadt between 1999 and 2007. He moved to the United Kingdom as the NMR and FT-MS Applications Lab Manager of Varian Ltd. in Yarnton, Oxford, from 2007 until 2010. When Agilent Technologies purchased Varian in 2010, he remained as Applications Lab Manager with added responsibilities for the X-ray diffraction lab. He stayed at this position until 2015 when he moved to ACD/Labs as an applications scientist. Since 2016, he is the NMR Business Manager for ACD/Labs. His research interests include NMR spectroscopy, inorganic chemistry, and organic chemistry.