Expert systems as a tool for the molecular structure elucidation by spectral methods. Strategies of solution to the problems

A great number of spectral tasks were solved to elaborate strategies of molecular structure elucidation by expert systems based on the spectrum-structure correlations. The X-PERT system was used for this purpose. The main assumptions of the structural-group spectral analysis and the main consequence...

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Bibliographic Details
Published in:Analytica chimica acta 1997-08, Vol.348 (1), p.443-463
Main Authors: Elyashberg, M.E., Karasev, Yu.Z., Martirosian, E.R., Thiele, H., Somberg, H.
Format: Article
Language:English
Subjects:
Expert systems
Spectral methods
Spectral problems
Strategy of solution
Structure elucidation
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Summary:A great number of spectral tasks were solved to elaborate strategies of molecular structure elucidation by expert systems based on the spectrum-structure correlations. The X-PERT system was used for this purpose. The main assumptions of the structural-group spectral analysis and the main consequences of their violation are considered. The typical difficult situations met with, while problem solving, are investigated. A method for quality estimation of solutions to spectrum-structure problems is suggested. The capacity of 13C NMR chemical shift prediction by the additivity rules for selection the true structure was verified. Strategies of the solution to a problem are suggested. The main feature of the offered approach is in a series of reiterations accompanied by gradual growth of severity of the constraints which are imposed on the answer structural file. It is concluded that X-PERT can be successfully used for the structure elucidation of medium-sized molecules as well as for teaching spectral methods to students.
ISSN:0003-2670
1873-4324
DOI:10.1016/S0003-2670(97)00229-8