Time-alignment of bidimensional chromatograms in the presence of uncalibrated interferences using parallel factor analysis Application to multi-component determinations using liquid-chromatography with spectrofluorimetric detection

S. BORTOLATO, J. ARANCIBIA, G. ESCANDAR, A. OLIVIERI

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Elsevier

Lugar: Amsterdam; Año: 2010 vol. 101 p. 30 - 37

0169-7439

A new methodology for the alignment of matrix chromatographic data is proposed, based on the decomposition of a three-way array composed of a test and a reference data matrix using a suitably initialized and constrained parallel factor (PARAFAC) model. It allows one to perform matrix alignment when the test data matrix contains unexpected interferents, in contrast to most of the available algorithms. A series of simulated analytical systems is studied, as well as an experimental one, all having calibrated analytes and also potential interferents in the test samples, i.e., requiring the second-oder advantage for successful analyte quantitation. The results show that the newly proposed method is able to properly align the different data matrix, restoring the trilinearity which is required to process the calibration and test data with second-order multivariate calibration algorithms such as PARAFAC. A recent model including unfolded partial least-squares regression (U-PLS) and residual bilinearization (RBL) is also applied to both simulated and experimental data. The latter one correspond to the determination of the polycyclic aromatic hydrocarbons benzo[b]fluoranthene and benzo[k]fluoranthene in the presence of benzo[j]fluoranthene as potential interferent. The analytical figures of merit provided by both second-order calibration models are compared.