AUTOMATED PEAK INTEGRATION IN MULTIDIMENSIONAL NMR-SPECTRA BY AN OPTIMIZED ITERATIVE SEGMENTATION PROCEDURE

A generally applicable method for an automated integration of n-dimensional resonance peaks (n greater than or equal to 2) is presented. It is based on an optimized iterative segmentation method combined with a region-growing algorithm and it is independent of the experimental lineshape. The procedure is computationally very efficient and has actually been implemented for two-, three-, and four-dimensional NMR spectra. For isolated peaks, the accuracy of the method is limited only by digital resolution and signal-to-noise ratio. Even for strongly overlapping peaks, the individual volumes can be determined with high accuracy, which is sufficient for all practical applications. (C) 1995 Academic Press, Inc.