Yao Xiaojun, Zhang Xiaoyun, Zhang Ruisheng, Liu Mancang, Hu Zhide, Fan Botao
Department of Chemistry, Lanzhou University, Lanzhou 730000, China.
Talanta. 2002 May 16;57(2):297-306. doi: 10.1016/s0039-9140(02)00031-0.
A new method for the prediction of retention indices for a diverse set of compounds from their physicochemical parameters has been proposed. The two used input parameters for representing molecular properties are boiling point and molar volume. Models relating relationships between physicochemical parameters and retention indices of compounds are constructed by means of radial basis function neural networks. To get the best prediction results, some strategies are also employed to optimize the topology and learning parameters of the RBFNNs. For the test set, a predictive correlation coefficient R=0.9910 and root mean squared error of 14.1 are obtained. Results show that radial basis function networks can give satisfactory prediction ability and its optimization is less-time consuming and easy to implement.
