Computer‐assisted structure elucidation (CASE): Current and future perspectives

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