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Application of frequency domain deconvolution to DQF-COSY spectra for the determination of coupling constants as a tool for signal assignment based on coupling networks

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Published in Magnetic Resonance in Chemistry. 2000, vol. 38, no. 3, p. 156-164
Abstract Scalar coupling constants can be extracted from the cross peaks of correlation spectra by applying deconvolution to the frequency domain. This requires high resolution in the directly detected dimension. A three-step automated procedure is presented as a free package running in combination with a major commercial processing software. The initial step allows one to measure coupling constants in an interactive manner in high-resolution cross-peak multiplets of weakly coupled spin systems. The user can follow the recursive analysis to assess the reliability of the results. If needed, the course of the automatic procedure can be changed. A second module compiles the data of the cross-peak analysis and assembles the proton spin network. The algorithm assigns data to a given nucleus if it encounters full consistency of both chemical shifts and coupling constants in all relevant cross peaks. The pairing of signals symmetric with respect to the diagonal defines the connectivity of the spin network. The last module displays the coupling network in a pleasing presentation. Application to androst-4-ene-3, 17-dione is presented. This example shows that assignment of the coupling network to the molecular structure becomes straightforward.
Keywords NMR1H NMRCOSYCoupling constantsCoupling networkDeconvolutionNatural products
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JEANNERAT, Damien. Application of frequency domain deconvolution to DQF-COSY spectra for the determination of coupling constants as a tool for signal assignment based on coupling networks. In: Magnetic Resonance in Chemistry, 2000, vol. 38, n° 3, p. 156-164. https://archive-ouverte.unige.ch/unige:7891

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Deposited on : 2010-06-21

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