Analytical Sciences

Comparative Determination of Phosphate and Silicate Using Molybdenum Blue by Radial Basis Function and Feed-Forward Neural Networks Assisted by Principal Component Analysis

Abbas AFKHAMI and Maryam ABBASI-TARIGHAT

Faculty of Chemistry, Bu-Ali Sina University, Hamadan 65174, Iran

In the present study, chemometric analysis of visible spectral data of phospho-and silico-molybdenum blue complexes was used to develop artificial neural networks (ANNs) for the simultaneous determination of the phosphate and silicate. Combinations of principal component analysis (PCA) with feed-forward neural networks (FFNNs) and radial basis function networks (RBFNs) were built and investigated. The structures of the models were simplified by using the corresponding important principal components as input instead of the original spectra. Number of inputs and hidden nodes, learning rate, transfer functions and number of epochs and SPREAD values were optimized. Performances of methods were tested with root mean square errors prediction (RMSEP, %), using synthetic solutions. The obtained satisfactory results indicate the applicability of this ANN approach based on PCA input selection for determination in highly spectral overlapping. The results obtained by FFNNs and by RBF networks were compared. The applicability of methods was investigated for synthetic samples, for detergent formulations, and for a river water sample.

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