Article

The “IR EXPERT” Information System for Solving Spectral and Structural Problems

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Abstract

The algorithms and characteristic features of realization of a new IR spectroscopy system “IR EXPERT” are considered. The special features of the system for solving problems in predicting the structure of compounds by its spectral parameters, verification of the proposed hypothesis, and construction of IR spectra models according to the structure of a compound on the basis of structural similarity and theoretical calculations are discussed.

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... In the early 2000s, a new computer system for working with IR spectra of complex molecules was proposed in Novosibirsk (Piottukh-Peletsky et al. 2000;Piottukh-Peletskii et al. 1999Derendyaev et al. 2003). It was called the BIR EXPERT^and was originally used only to work with the spectra of individual organic compounds. ...
... The IR EXPERT information-analytical system was developed at the Chemical Informatics Centre of N.N.Vorozhtsov Institute of Organic Chemistry, SB RAS (Derendyaev et al. 2003). This is a combination of the Database (more than 50,000 correlation records of BIR spectrum-structure-structural fragments-accompanying information^and software modules that allow solving various spectral-structural tasks (i.e., search for spectral and structural analogs, determination of spectral features of a structural fragment, creation of model spectra, determination of the difference degree or the similarity of spectral curves, etc.). ...
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Book
La 1ª ed. fue publicada bajo el título: Advances in infrared group frequencies Incluye índice
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