A Common Sense Approach to Peak Picking in Two-, Three-, and Four-Dimensional Spectra Using Automatic Computer Analysis of Contour Diagrams

Authors

Daniel S. Garrett, Laboratory of Chemical Physics, Building 2, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland
Robert Powers, University of Nebraska - LincolnFollow
Angela M. Gronenborn, Laboratory of Chemical Physics, Building 2, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland
G. Marius Clore, Laboratory of Chemical Physics, Building 2, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland

Document Type

Article

Date of this Version

1991

Citation

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

Comments

U.S. Government Work

Abstract

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.