ESSESA - AN EXPERT SYSTEM FOR ELUCIDATION OF STRUCTURES FROM SPECTRA .1. KNOWLEDGE BASE OF INFRARED-SPECTRA AND ANALYSIS AND INTERPRETATION PROGRAMS

This paper describes the logical structure of ESSESA, an Expert System for Structure Elucidation by Spectral Analysis, a knowledge base of infrared spectra and its inference logic. Logical representation and rules concerning analysis of IR spectra are discussed, as well as analysis tactics and inferential models useful in IR spectral analysis. The analysis program examines the unsaturation and the atomic composition of an unknown compound before developing the substructural constraints from the infrared spectrum. The interpretation program develops substructural constraints from its analysis of the infrared spectrum of a compound by inference from the knowledge base of spectral data. The knowledge base contains 229 substructures of 86 different structural types. © 1990, American Chemical Society. All rights reserved.