Multiway Calibration Approaches to Handle Problems Linked to the Determination of Emergent Contaminants in Waters

Abstract

This chapter includes an overview of current chemometric methodologies using the second-order advantage to solve problems related to the analysis of emergent contaminants in water samples. Discussions are focus on pharmaceuticals and other compounds in tap, river and other sort of water samples. Second-order data generation through several techniques such as fluorescence spectroscopy, high performance liquid chromatography and capillary electrophoresis is commented. This work describes the most frequently used algorithms, such as the standard approaches for second-order data analysis: PARAFAC (parallel factor analysis) and MCR-ALS (multivariate curve resolution alternating least squares), and the recently implemented U-PLS/RBL (unfolded partial least squares/residual bilinearization) as well. This chapter deals with the nature of the drawbacks related to their implementation, as well as other problems that are inherent to the involved analytical techniques and samples.