TOWARD A GENERALIZED ALGORITHM FOR THE AUTOMATED-ANALYSIS OF COMPLEX ANISOTROPIC NMR-SPECTRA

An existing algorithm, founded on the works of Stephenson and Binsch, for the automatic analysis of isotropic or simple anisotropic NMR spec tra has been improved to treat very complex NMR spectra of molecules d issolved in nematic solvents. The main options added to the original a lgorithm are a wider choice of smoothing functions; the use of the pri ncipal component regression method; and the possibility of selecting m olecular coordinates, order parameters, and spectral parameters as var iables of the problem. By means of these new options, it has been poss ible to analyze automatically NMR spectra (even depending on 27 spectr al parameters) of 16 molecules in an anisotropic environment. Details of each case are discussed. (C) 1998 Academic Press.