A new modeling strategy for third-order fast high-performance liquid chromatographic data with fluorescence detection. Quantitation of fluoroquinolones in water samples
- 21 January 2015
- journal article
- research article
- Published by Springer Science and Business Media LLC in Analytical and Bioanalytical Chemistry
- Vol. 407 (7), 1999-2011
- https://doi.org/10.1007/s00216-014-8442-z
Abstract
Matrix augmentation is regularly employed in extended multivariate curve resolution-alternating least-squares (MCR-ALS), as applied to analytical calibration based on second- and third-order data. However, this highly useful concept has almost no correspondence in parallel factor analysis (PARAFAC) of third-order data. In the present work, we propose a strategy to process third-order chromatographic data with matrix fluorescence detection, based on an Augmented PARAFAC model. The latter involves decomposition of a three-way data array augmented along the elution time mode with data for the calibration samples and for each of the test samples. A set of excitation-emission fluorescence matrices, measured at different chromatographic elution times for drinking water samples, containing three fluoroquinolones and uncalibrated interferences, were evaluated using this approach. Augmented PARAFAC exploits the second-order advantage, even in the presence of significant changes in chromatographic profiles from run to run. The obtained relative errors of prediction were ca. 10 % for ofloxacin, ciprofloxacin, and danofloxacin, with a significant enhancement in analytical figures of merit in comparison with previous reports. The results are compared with those furnished by MCR-ALS.Keywords
This publication has 25 references indexed in Scilit:
- Resolution and Quantification of Complex Mixtures of Polycyclic Aromatic Hydrocarbons in Heavy Fuel Oil Sample by Means of GC x GC-TOFMS Combined to Multivariate Curve ResolutionAnalytical Chemistry, 2011
- New Developments for the Sensitivity Estimation in Four-Way Calibration with the Quadrilinear Parallel Factor ModelAnalytical Chemistry, 2011
- Second-order and higher-order multivariate calibration methods applied to non-multilinear data using different algorithmsTrAC Trends in Analytical Chemistry, 2011
- Analytical Advantages of Multivariate Data Processing. One, Two, Three, Infinity?Analytical Chemistry, 2008
- Second- and third-order multivariate calibration: data, algorithms and applicationsTrAC Trends in Analytical Chemistry, 2007
- Alternating penalty quadrilinear decomposition algorithm for an analysis of four‐way data arraysJournal of Chemometrics, 2007
- PARAFAC. Tutorial and applicationsChemometrics and Intelligent Laboratory Systems, 1997
- Multivariate curve resolution applied to second order dataChemometrics and Intelligent Laboratory Systems, 1995
- Comparing the predictive accuracy of models using a simple randomization testChemometrics and Intelligent Laboratory Systems, 1994
- Interactive self-modeling mixture analysisAnalytical Chemistry, 1991