Abstract
Major axioms underlying structure elucidation of molecules by their characteristic spectral data are considered. The amount of information obtained by solving the problem on structure elucidation of molecules serves as a basis to evaluate the quality of solution. Conditions for computer-aided solution of problems using expert systems (ES) are analyzed. Reasons for incorrect or zero solutions and for inconsistencies leading to negative results are examined. The role of additional information as a necessary condition for correct solution is discussed. On the basis of this analysis, a general strategy for structure elucidation of molecules by their spectra using ES is suggested. The principal idea is to use the iteration method, gradually increasing the rigidity of constraints. Strategies named ARCHEOLOGIST and SCULPTOR are discussed. Examples are given.
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Additional information
Russian Scientific Research Institute of Organic Synthesis. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 3, pp. 548–558, May–June, 1995.
Translated by L. Smolina
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Élyashberg, M.E., Karasev, Y.Z. & Martirosyan, É.R. Methodology of using expert systems for structure elucidation of organic molecules by their spectra. J Struct Chem 36, 502–509 (1995). https://doi.org/10.1007/BF02578538
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DOI: https://doi.org/10.1007/BF02578538