Qualitative analysis of carbon-13 NMR spectra by computer-assisted structure elucidation: II. Extension to qualitative analysis of mixtures

Abstract

Hashimoto, M.S., Tanaka, Y. and Hattori, C.F., 1988. Qualitative analysis of carbon-13 NMR spectra by computer-assisted structure elucidation. II. Extension to qualitative analysis of mixtures. Chemometrics and Intelligent Laboratory Systems, 4: 251–259. An algorithm for qualitative analysis of carbon-13 NMR spectra based upon library searching by computer was extended to enable resolution of mixtures into their components. The extension was made in such a way that a pair of chemical shifts is selected to minimize their difference within a range of ± Δ ppm. Using cholestane and cholestanol as a test mixture, the fundamental ability to resolve this mixture into components was examined. Additional compounds with similar structures were searched with reasonable similarities against the correct components. The probable combination of components was determined from the overlap of the spectra of any two components identified as having a similarity higher higher than a threshold value, and then by evaluating the similarity of this simulated spectrum against the experimental ones. This method was applied to the analysis of a real sample and the result was promising.