Diffusion coefficient distribution from NMR-DOSY experiments using Hopfield neural network.

Rita C O Sebastião; Carlos N Pacheco; J P Braga; Dorila Piló-Veloso

doi:10.1016/j.jmr.2006.06.005

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PubMed · 16807021

Diffusion coefficient distribution from NMR-DOSY experiments using Hopfield neural network.

Rita C O Sebastião·Carlos N Pacheco·J P Braga·Dorila Piló-Veloso

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Abstract

Diffusion ordered spectroscopy (DOSY) is a powerful two-dimensional NMR method to study molecular translation in various systems. The diffusion coefficients are usually retrieved, at each frequency, from a fit procedure on the experimental data, considering a unique coefficient for each molecule or mixture. However, the fit can be improved if one regards the decaying curve as a multiexponential function and the diffusion coefficient as a distribution. This work presents a computer code based on the Hopfield neural network to invert the data. One small-molecule binary mixture with close diffusion coefficients is treated with this approach, demonstrating the effectiveness of the method.

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Bridged Bicyclo Compounds Diffusion Neural Networks, Computer Nuclear Magnetic Resonance, Biomolecular Propionates Strychnine Journal Article Research Support, Non-U.S. Gov't

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Rita C O Sebastião, Carlos N Pacheco, J P Braga, Dorila Piló-Veloso. 2006-06-27. Diffusion coefficient distribution from NMR-DOSY experiments using Hopfield neural network.. https://doi.org/10.1016/j.jmr.2006.06.005

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