A versatile strategy for achieving the second-order advantage when applying different artificial neural networks to non-linear second-order data: Unfolded principal component analysis/residual bilinearization

GARCIA REIRIZ, A.; DAMIANI, P. C.; CULZONI, M. J.; GOICOECHEA, H. C.; OLIVIERI, A. C.

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Elsevier

Año: 2008 vol. 92 p. 61 - 70

0169-7439

Second-order instrumental signals showing a non-linear behaviour with respect to analyte concentration can still be adequately processed in order to achieve the important second-order advantage. The combination of unfolded principal component analysis with residual bilinearization, followed by application of a variety of neural network models, allows one to obtain the second-order advantage. While principal component analysis models the training data, residual bilinearization models the contribution of the potential interferents which samples. Neural networks such as multilayer perceptron, radial basis functions and support vector machines, are all able to model the non-linear relationship between analyte concentrations and sample principal component scores. Three different experimental systems have been analyzed, all requiring the second-order advantage: 1) pH–UV absorbance matrices for the determination of two active principles in pharmaceutical preparations, 2) fluorescence excitation–emission matrices for the determination of polycyclic aromatic hydrocarbons, and 3) UV-induced fluorescence excitation–emission matrices for the determination of amoxicillin in the presence of salicylate. In all cases, reasonably accurate predictions can be made with the proposed techniques, which cannot be reached using traditional methods for processing second-order data.