Abstract
An expert system for molecular structure elucidation, based on infra-red (IR), proton magnetic resonance (PMR) and 13C NMR spectra, is described. The system is designed for the elucidation of the most probable formulae of the molecular structure, the building of its spatial model, and the generation of the stereoisomers. The IR spectra calculations help to reveal the preferable conformations. The approach to the expert system based on the logical calculus of the fuzzy predicates is characterized.
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