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Automated recognition and assessment of cross peaks in two-dimensional NMR spectra of macromolecules

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Glaser,  S.
Emeritus Group Biophysics, Max Planck Institute for Medical Research, Max Planck Society;

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Kalbitzer,  H. R.
Emeritus Group Biophysics, Max Planck Institute for Medical Research, Max Planck Society;

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Citation

Glaser, S., & Kalbitzer, H. R. (1987). Automated recognition and assessment of cross peaks in two-dimensional NMR spectra of macromolecules. Journal of Magnetic Resonance, 74(3), 450-463. doi:10.1016/0022-2364(87)90267-8.


Cite as: http://hdl.handle.net/21.11116/0000-0007-A0D5-3
Abstract
A generally applicable procedure for the automated recognition of cross peaks in two-dimensional NMR spectra is presented which exploits local and global spectral properties. It is mainly based on general symmetry considerations which apply for the two-dimensional homonuclear techniques commonly used for structural determination of macromolecules in solution. The corresponding PASCAL program has been tested on a double-quantumfiltered COSY spectrum of a small protein; the results show that the recognition of cross peaks and their assessment works effectively even on spectra with intense 1 noise and experimental artifacts as are typically obtained for biological macromolecules with relatively low solubility.