Diffusion coefficient distribution from NMR-DOSY experiments using Hopfield neural network |
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Authors: | Sebastião Rita C O Pacheco Carlos N Braga J P Piló-Veloso Dorila |
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Institution: | Depto. de Química-ICEx, Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil. ritacos@gmail.com |
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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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