Chapter 9. Application of Computer-assisted Structure Elucidation (CASE) Methods and NMR Prediction to Natural Products

Abstract

Computer-aided structure elucidation (CASE) has been an intense area of investigation for almost 50 years and is at the frontier between organic chemistry, molecular spectroscopy and computer science. As a result of the efforts of many researchers, a series of so-called expert systems for the purpose of molecular structure elucidation from spectral data have been developed. Generally, these systems mimic the expert's way of thinking during the process of structure elucidation using spectroscopic data, even though computer analysis differs significantly from human reasoning. This chapter reviews the application of CASE systems to the structure elucidation of natural products and, in particular, reports on the development of a Structure Elucidator software product and the underpinning algorithms.