Published Research - Department of Chemistry


Date of this Version



Journal of Magnetic Resonance 95, 214-220 (1991)


U.S. Government Work


The analysis of multidimensional NMR spectra has been a challenging problem since the earliest two-dimensional experiments were reported as stacked plots (I). The first step in analysis involves obtaining a list of chemical-shift coordinates for the cross peaks. Initially, simple programs were used to generate contour plots of two-dimensional NMR data, which were analyzed manually. As the utility and versatility of multidimensional NMR spectroscopy grew, several automated methods of peak picking have been developed. This Communication describes a new peak-picking algorithm which is based on contour diagrams and designed for the automated interpretation of higher dimensional 3D and 4D spectra.