Computerized Analysis of High-resolution Solution-state Spectra

Even the most complex high-resolution 1-D NMR spectrum of a compound, composed of thousands of spectral lines, can be described within experimental accuracy by a relatively small number of spectral parameters, employing computerized spectral analysis based on a quantum mechanical model. The analysis can be used to explain complex spectra or spectral details, to obtain accurate spectral parameters, or to automate spectral analysis in order to save human resources. Accurate spectral parameters also provide a very efficient way to store and archive spectral information in the form of “Adaptive Spectral Libraries”, to be used, for example, in quantitative NMR. In addition, when combined with molecular modeling and spectral parameter prediction, computerized quantum mechanical spectral analysis offers a tool for automated structure verification. In this article, the principles, methods, strategies, and applications of computerized quantum mechanical NMR spectral analysis are reviewed.