Dear colleagues,

I am honored to have the opportunity to serve as Guest Editor for this Special Issue of Molecules in honor of Professor Dr. Mikhail Elyashberg’s 85th birthday to celebrate his many contributions to science. During my decade-long tenure at ACD/Labs, a chemistry software company specializing in analytical chemistry software solutions, I had the opportunity to work alongside Mikhail in the development of a computer-assisted structure elucidation (CASE) software program. As a PhD NMR spectroscopist by training and having worked in a government laboratory in academia as well as in a Fortune 500 chemical company as an NMR spectroscopist, I had seen the promise of applying computational techniques to structure elucidation. Working alongside ACD/Labs’ scientists and developers, and with Mikhail as one of my favorite company collaborators, the promise of CASE was delivered to the community in the form of the ACD/Structure Elucidator software application, a program used in chemical and pharmaceutical companies and university labs all over the world.

Mikhail was born on 7 May 1936 in Minsk in the former USSR. In 1959, he graduated from the Faculty of Physics, Tomsk State University as a specialist in physical optics and spectroscopy. He started his scientific work as a research engineer in Institute No. 4 of the USSR Ministry of Defense, Moscow, where he investigated radio wave propagation through the ionosphere. While he was promoted to a senior research engineer position, he decided to pursue his passion for molecular spectroscopy, and in 1963, he transferred to the All-Union Institute of Organic Synthesis in Moscow. Despite not registering as a PhD student, Mikhail identified the topic for a dissertation and performed his research in his private time, encouraged by Prof. L.A. Gribov. He was the first person to suggest the application of mathematical logic to model the reasoning process of a spectroscopist during the structural group analysis (SGA) of organic molecules from infrared spectroscopy and 1D nuclear magnetic resonance. He received a PhD (in phys. math.) from the Moscow Pedagogical University in 1970, and in 1984, he obtained a Doctor of Sciences (habilitation) degree in chemistry from the Vernadsky Institute of Geochemistry and Analytical Chemistry, Moscow.

In 1981, Mikhail assumed a leadership role and headed up the Laboratory of Molecular Spectroscopy at his institute. The laboratory was equipped with modern spectrometers (NMR, GC–FTIR, Raman, UV–VIS, GC–HRMS) and focused on the development and analysis of new high-energy polycyclic hydrocarbons of interest in space engineering. Mikhail’s personal interests remained on the development of computational methods for molecular structure elucidation, and he made great progress in this domain. In collaboration with co-workers, he created four generations of the expert system “RASTR” for the structure elucidation of organic molecules from IR and NMR spectra over about 15 years (up to 1990). From 1993–96, his group worked with Bruker to develop the X-PERT system based, again, on IR and NMR data. His research included the development of mathematical methods and programs for the generation of all stereoisomers corresponding to a given structural formula and building their 3D models with symmetry, calculation of associated vibrational spectra, development of referenceless quantitative molecular spectral analysis, methods of computer-aided molecular design of high-energy content polycyclic organic compounds, and other related topics.

Mikhail saw the opportunity to couple his research efforts in structure elucidation with the efforts of ACD/Labs, a software company with development offices in Moscow. The company had become one of the pre-eminent commercial software companies providing PC-based NMR prediction tools for both proton and carbon NMR and had initiated an investigation into the reverse problem of structure elucidation from spectral data. When Mikhail joined the venture in 1997, they then had the opportunity to integrate infrared spectroscopy for functional group recognition and continued to enhance the system. Under Mikhail’s guidance, they extended their efforts into the analysis of various forms of 2D NMR spectroscopy initiated with ¹H–¹H correlation spectroscopy and direct and long-range hetereonuclear ¹H–¹³C spectroscopy. The resulting software product, ACD/Structure Elucidator, has continued to develop in functionality and capability and with the support of advanced spectroscopic data for a period of almost two decades. The application is now installed in chemical and pharmaceutical companies across the world and has had its performance validated a number of times in the elucidation of complex chemical structures, especially natural products with exotic connectivities and stereochemistry.

Mikhail remains active in the development of the Structure Elucidator CASE system and especially in pushing the technology to the limits. His profound contributions to science are represented in over 130 research publications and 5 books as well as the number of laboratories in the world that are using the software that he has been pivotal in guiding through its development. In 1999, Mikhail was made a laureate of the State Prize of the Russian Federation in the field of science and engineering, the highest scientific award in Russia.

I am honored to organize this Special Issue to celebrate Professor Mikhail Elyashberg’s 85th birthday and to dedicate this issue to his enormous contributions to molecular spectroscopy and computer-assisted structure elucidation. We encourage and welcome manuscripts in molecular spectroscopy, analysis of stereochemistry, applications of computers to the processing and analysis of spectroscopic data and, of course, computer-assisted structure elucidation, including the applications of DFT.

Dr. Antony J. Williams
Guest Editor

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• molecular spectroscopy
• expert systems
• structure elucidation