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Optimization of Artificial Neural Networks for Modeling of Atorvastatin and Its Impurities Retention in Micellar Liquid Chromatography

Malenović, Anđelija, Jančić-Stojanović, Biljana, Kostić, Nađa, Ivanović, Darko, Medenica, Mirjana
Chromatographia 2011 v.73 no.9-10 pp. 993-998
algorithms, liquid chromatography, neural networks, statistical analysis, topology
Artificial Neural Networks (ANNs) present a powerful tool for the modeling of chromatographic retention. In this paper, the main objective was to use ANNs as a tool in modeling of atorvastatin and its impurities' retention in a micellar liquid chromatography (MLC) protocol. Factors referred to MLC were evaluated through 30 experiments defined by the Central Composite Design. In this manner, 5-x-3 topology as a starting point for ANNs' optimization was defined too. In the next step, in order to set the network with the best performance, network optimization was done. In the first part, the number of nodes in the hidden layer and the number of experimental data points in training set were simultaneously varied, and their importance was estimated with suitable statistical parameters. Furthermore, a series of training algorithms was applied to the current network. The Back Propagation, Conjugate Gradient-descent, Quick Propagation, Quasi-Newton, and Delta-bar-Delta algorithms were used to obtain the optimal network. Finally, the predictive ability of the optimized neural network was confirmed through several statistical tests. The obtained network showed high ability to predict chromatographic retention of atorvastatin and its impurities in MLC.