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Journal Article

Automated peak integration in multidimensional NMR spectra by an optimized iterative segmentation procedure

MPS-Authors
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Geyer,  Matthias
Emeritus Group Biophysics, Max Planck Institute for Medical Research, Max Planck Society;

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Kalbitzer,  Hans Robert
Emeritus Group Biophysics, Max Planck Institute for Medical Research, Max Planck Society;

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Citation

Geyer, M., Neidig, K.-P., & Kalbitzer, H. R. (1995). Automated peak integration in multidimensional NMR spectra by an optimized iterative segmentation procedure. Journal of Magnetic Resonance Series B, 109(1), 31-38. doi:10.1006/jmrb.1995.1143.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002B-493B-D
Abstract
A generally applicable method for an automated integration of n-dimensional resonance peaks (n ≥ 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.