AUTOMATED-ANALYSIS OF NMR-SPECTRA

An algorithm for automated analysis of high-resolution NMR spectra is described. The full procedure consists of three steps: (i) the rough adjustment of spectral parameters on the basis of integral transforms, (ii) the automatic assignment of lines and the iteration of the spectral parameters on the basis of the line frequencies with reassignment of the lines between iteration cycles, and (iii) the refinement of the spectral parameters taking the overlap of signals into account. A strategy for very accurate determination of spectral parameters is discussed. © 1991.