Novel augmented parallel factor model for four-way calibration of high-performance liquid chromatography–fluorescence excitation–emission data
| Autor: | Alejandro C. Olivieri, Santiago Andres Bortolato, Arsenio Muñoz de la Peña, Valeria Antonella Lozano |
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| Rok vydání: | 2015 |
| Předmět: |
Data processing
Computer science Elution MULTI-WAY CALIBRATION Process Chemistry and Technology Ciencias Químicas Experimental data AUGMENTED PARALLEL FACTOR ANALYSIS High-performance liquid chromatography Fluorescence LIQUID CHROMATOGRAPHY-EXCITATION-EMISSION FLUORESCENCE DATA Computer Science Applications Analytical Chemistry Matrix (chemical analysis) Calibration Química Analítica Biological system CIENCIAS NATURALES Y EXACTAS Spectroscopy Software Excitation Simulation |
| Zdroj: | Chemometrics and Intelligent Laboratory Systems. 141:1-11 |
| ISSN: | 0169-7439 |
| DOI: | 10.1016/j.chemolab.2014.11.013 |
| Popis: | A new augmented parallel factor analysis model (Augmented PARAFAC) is presented, inspired by the useful augmentation concept employed in multivariate curve resolution-alternating least-squares (MCR-ALS), applicable to calibration based on non-quadrilinear four-way data, such as those produced by high-performance liquid chromatography with matrix excitation–emission fluorescence detection. The new model involves creating an augmented three-way array in the elution time direction, containing data for the calibration sample set and for each of the test samples, subsequently analyzed with an Augmented PARAFAC version. To test the properties of this approach, chromatographic data were simulated with different degrees of overlapping and misalignment among the chromatographic peaks. Additionally, experimental data from olive oil samples were tested with the new model, aimed at the quantitation of the level of chlorophylls and pheophytins. The results were compared with those obtained by data processing with MCR-ALS. Relative prediction errors (%) were: Augmented PARAFAC, 9.7, 21.0, 14.7 and 9.3, and MCR-ALS, 5.9, 14.5, 20.0 and 14.7 for Chl a, Chl b, Phe a Phe b, respectively, for concentrations in the range 0.00–1.00 μg mL− 1. Both MCR-ALS and Augmented PARAFAC allow one to obtain a detailed and realistic description of the analyzed samples, in terms of pure elution time, excitation and emission spectral profiles, which can be independently retrieved for every component. Fil: Bortolato, Santiago Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina Fil: Lozano, Valeria Antonella. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina Fil: Muñoz de la Peña, Arsenio. Universidad de Extremadura; España Fil: Olivieri, Alejandro Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina |
| Databáze: | OpenAIRE |
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