Journal
ANALYTICA CHIMICA ACTA
Volume 937, Issue -, Pages 21-28Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.aca.2016.08.011
Keywords
Cholesterol; Excitation-emission matrix; Area correlation constraint; MCR-ALS
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Funding
- PPGQ/UFRN/CAPES
- Brazilian National Council for Scientific and Technological Development (CNPq)
- CNPq Grant [305962/2014-0]
- CNPq/Capes project [070/2012]
- CHEMAGEB project (FP)/ERC [320737]
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This work demonstrates the use of a new additional constraint for the Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) algorithm called area correlation constraint, introduced to build calibration models for Excitation Emission Matrix (EEM) data. We propose the application of area correlation constraint MCR-ALS for the quantification of cholesterol using a simulated data set and an experimental data system (cholesterol in a ternary mixture). This new constraint includes pseudounivariate local regressions using the area of resolved profiles against reference values during the alternating least squares optimization, to provide directly accurate quantifications of a specific analyte in concentration units. In the two datasets investigated in this work, the new constraint retrieved correctly the analyte and interference spectral profiles and performed accurate estimations of cholesterol concentrations in test samples. This the first study using the proposed area constraint using EEM measurements. This new constraint approach emerges as a new possibility to be tested in general cases of second-order multivariate calibration data in the presence of unknown interferents or in more involved higher order calibration cases. (C) 2016 Elsevier B.V. All rights reserved.
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