Computer Aided Interpretation of Spectroscopic Data for the Structure Elucidation of Organic Compounds

Abstract

Spectroscopic methods have become important tools for the identification and structure elucidation of organic compounds. The methods most widely used in routine work include infrared spectroscopy, UV/Vis spectroscopy, nuclear magnetic resonance spectroscopy (for protons as well as for carbon-13), and mass spectrometry. For the interpretation of spectra the chemist mainly uses semiempirical methods which are based on large amounts of previously accumulated reference data. The interpretation process, as performed by a human analyst, may conveniently be broken down into five distinctive steps as given in Table 1. All computerised interpretation methods also fit into this scheme. They differ mainly in which of the five steps are automated and what methods are used. The first step includes the acquisition of the spectroscopic data and its conversion into computer readable form. For obvious reasons this step is always at least partially automated. Methods for the digital acquisition of spectroscopic data are well known. They are not dealt with in this paper.