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Predicting solubility in supercritical fluid extraction using a neural network

1994; Royal Society of Chemistry; Volume: 119; Issue: 5 Linguagem: Inglês

10.1039/an9941900925

1364-5528

Paul Battersby, John R. Dean, W. R. Tomlinson, S. M. Hitchen, Peter Myers,

Catalysis and Oxidation Reactions

A neural network has been constructed for prediction of the solubility of analytes in supercritical carbon dioxide. Preliminary studies for the input of molecular structure into the network indicates that connectivity indices are adequate to provide structural information in a condensed form. This allows neural networks, which would otherwise be very extensive, to have reduced training times; it also reduces the possibility of memorization of the training data and over-training of the network.