Automated Peak Integration in Multidimensional NMR Spectra by an Optimized Iterative Segmentation Procedure
✍ Scribed by M. Geyer; K.P. Neidig; H.R. Kalbitzer
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 651 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1064-1866
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✦ Synopsis
A generally applicable method for an automated integration of (n)-dimensional resonance peaks ((n \geqslant 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. e 1995 Academic Press, Inc.