alexa Estimation of the refractive indices of imidazolium-based ionic liquids using their polarisability values.
Bioinformatics & Systems Biology

Bioinformatics & Systems Biology

Journal of Data Mining in Genomics & Proteomics

Author(s): DazRodrguez P, Cancilla JC, Plechkova NV, Matute G, Seddon KR, , DazRodrguez P, Cancilla JC, Plechkova NV, Matute G, Seddon KR, , DazRodrguez P, Cancilla JC, Plechkova NV, Matute G, Seddon KR, , DazRodrguez P, Cancilla JC, Plechkova NV, Matute G, Seddon KR,

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Abstract Statistical models have been used to estimate the refractive index of 72 imidazolium-based ionic liquids using the electronic polarisability of their ions as the data for two different mathematical approaches: artificial neural networks, in the form of multi-layer perceptrons, and multiple linear regression models. Although the artificial neural networks and linear models have been able to accomplish this task, the multi-layer perceptron model has been shown to be a more accurate method, thanks to its ability of determining non-linear relationships between different dependent variables. Additionally, it is clear that the multiple linear regression presents a systematic deviation in the estimated refractive index values, which confirms that it is an inappropriate model for this system. This article was published in Phys Chem Chem Phys and referenced in Journal of Data Mining in Genomics & Proteomics

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