31 January 1994 Artificial intelligence system for molecular structure elucidation using infrared and nuclear magnetic resonance (NMR) spectra
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Proceedings Volume 2089, 9th International Conference on Fourier Transform Spectroscopy; (1994) https://doi.org/10.1117/12.166790
Event: Fourier Transform Spectroscopy: Ninth International Conference, 1993, Calgary, Canada
Abstract
The described system uses spectrum-structure correlations in IR and NMR spectra, which form a knowledge base of the system. Structural-group analysis of an unknown compound is carried out, then all structural formulas (SF) of isomers are generated and checked for correspondence to the experimental data. Selection of the most probable SF is made by predicting spectral characteristics of all possible structures. The predictive ability of IR absorption curve computation for selecting the preferable SF has been studied as applied to cycloalkanes. For any SF, the program can generate and depict all stereoisomers and build automatically their spatial models.
© (1994) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
Mikhail Elyashberg, Eduard Martirosian, Lubov Zlatina, Yuri Karasev, "Artificial intelligence system for molecular structure elucidation using infrared and nuclear magnetic resonance (NMR) spectra", Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); doi: 10.1117/12.166790; https://doi.org/10.1117/12.166790
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