Computer-Based Structure Determination: Then and Now

Abstract

A widely practiced approach to structure elucidation is based on the chemical and/or the spectral properties of the compound of unknown structure. As the power and sophistication of spectrometers improved, spectral data assumed a more central role. With increasing amounts of such data to process, it was natural to look to the computer to enhance productivity. This paper traces the development of computer-based tools for structure elucidation.