Computer Based Analytical Chemistry in Siberia

Stephen R. Heller
Model and Database Coordination Laboratory
Beltsville, MD 20705 USA

In July 1986 I had the pleasure of being the guest of Academician Valentin Koptyug, President of the Siberian Branch of the U.S.S.R. Academy of Sciences for a visit to the U.S.S.R. I was in Moscow, Leningrad, and at the main Siberian research center of the Soviet Academy of Sciences, located in Akademgorodok, just outside Novosibirsk, in Siberia, U.S.S.R. The main purpose of the visit related to scientific exchange of analytical spectral data, such as mass, IR, and NMR spectra.

For over a decade the group led by Academician Koptyug has been developing a center for spectroscopic databases in the U.S.S.R., as well as other computer applications in chemistry and chemical education. At present, they have just finished building a new facility to house their expanding operations. They are now in the process of taking all available spectral databases, from both published and unpublished sources (the latter being primarily from the U.S.S.R. and their socialist country collaborators), and creating massive collections of computer-searchable databases which will be available at no cost to scientists throughout the U.S.S.R. This is an impressive project, and is being aided by two tools which have been developed in Siberia. These are a TV-like scanning device for digitizing spectral data, and a graphics tablet device for entering chemical structures, shown in Fig. I left and right, respectively.

In addition to these databases activities the group is also developing a collection of computer programs for the analysis and interpretation of spectral data. Their primary efforts have been in the area of mass spectrometry, and they have developed excellent spectral library search programs, spectral interpretation programs (c.g., prediction of molecular formula and molecular weight from a mass spectrum), as well as combining mass spectral and CNMR data for structure elucidation, and predicting a mass spectrum from its chemical structure. Overall the work is quite interesting, and readers desiring more information should contact Academician Koptyug for details, as most of the work to date has been published only in Soviet journals, and in Russian.