Bulletin of the Korean Chemical Society

  • 제28권9호
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  • Pages.1472-1476
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  • 2007
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Artificial Neural Network Prediction of Normalized Polarity Parameter for Various Solvents with Diverse Chemical Structures

  • Habibi-Yangjeh, Aziz (Department of Chemistry, Faculty of Science, University of Mohaghegh Ardabili)
  • 발행 : 2007.09.20
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⟨ 이전 논문 다음 논문 ⟩

초록

Artificial neural networks (ANNs) are successfully developed for the modeling and prediction of normalized polarity parameter (ETN) of 216 various solvents with diverse chemical structures using a quantitative-structure property relationship. ANN with architecture 5-9-1 is generated using five molecular descriptors appearing in the multi-parameter linear regression (MLR) model. The most positive charge of a hydrogen atom (q+), total charge in molecule (qt), molecular volume of solvent (Vm), dipole moment (μ) and polarizability term (πI) are input descriptors and its output is ETN. It is found that properly selected and trained neural network with 192 solvents could fairly represent the dependence of normalized polarity parameter on molecular descriptors. For evaluation of the predictive power of the generated ANN, an optimized network is applied for prediction of the ETN values of 24 solvents in the prediction set, which are not used in the optimization procedure. Correlation coefficient (R) and root mean square error (RMSE) of 0.903 and 0.0887 for prediction set by MLR model should be compared with the values of 0.985 and 0.0375 by ANN model. These improvements are due to the fact that the ETN of solvents shows non-linear correlations with the molecular descriptors.

키워드

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  5. A COSMO-RS based guide to analyze/quantify the polarity of ionic liquids and their mixtures with organic cosolvents vol.12, pp.8, 2010, https://doi.org/10.1039/b920651p
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