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

J Magn Reson. 2006 Sep;182(1):22-8. doi: 10.1016/j.jmr.2006.06.005. Epub 2006 Jun 27.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Bridged Bicyclo Compounds / chemistry*
  • Diffusion
  • Neural Networks, Computer*
  • Nuclear Magnetic Resonance, Biomolecular / methods*
  • Propionates / chemistry*
  • Strychnine / analogs & derivatives*
  • Strychnine / chemistry

Substances

  • Bridged Bicyclo Compounds
  • Propionates
  • isopinocampheyl 2-methyl-2-(3-pyridyl)propanoate
  • brucine
  • Strychnine