GRAPHICAL INTERACTIVE STRATEGY FOR THE ANALYSIS OF NMR-SPECTRA IN LIQUID-CRYSTALLINE PHASES

Spectral analysis of H-1 NMR spectra of molecules dissolved in liquid crystalline phases to obtain spectral parameters (chemical shifts, J(i j) indirect and D(ij) direct couplings) is usually a difficult and tim e-consuming task due to the peculiar characteristic of this kind of sp ectra. A procedure that links together a simulation/iteration program with graphic routines has been developed to be run on a Vax cluster. T he procedure has proved to be very useful for the analysis of spectra due to molecules containing up to 11 interacting nuclei, needing reaso nably low CPU times for the simulation/iteration step and providing an interactive, friendly graphic environment for such tasks as spectrum display and line assignment, whose importance increases quickly with t he number of interacting nuclei.