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Proceedings Paper

Artificial intelligence system for molecular structure elucidation using infrared and nuclear magnetic resonance (NMR) spectra
Author(s): Mikhail Elyashberg; Eduard Martirosian; Lubov Zlatina; Yuri Karasev
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Paper 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.

Paper Details

Date Published: 31 January 1994
PDF: 2 pages
Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); doi: 10.1117/12.166790
Show Author Affiliations
Mikhail Elyashberg, All-Russia Research Institute of Organic Synthesis (Russia)
Eduard Martirosian, All-Russia Research Institute of Organic Synthesis (Russia)
Lubov Zlatina, All-Russia Research Institute of Organic Synthesis (Russia)
Yuri Karasev, All-Russia Research Institute of Organic Synthesis (Russia)


Published in SPIE Proceedings Vol. 2089:
9th International Conference on Fourier Transform Spectroscopy

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