MCR-ALS of voltammetric data for the study of environmentally relevant substances

Serrano, Núria; Pérez‐Ràfols, Clara; Ariño, Cristina; Esteban, Miquel; Dı́az-Cruz, José Manuel

doi:10.1016/j.microc.2020.105177

Cited by 8 publications

(1 citation statement)

References 67 publications

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“…The UV-vis spectra were evaluated by Multivariate Curve Resolution-Alternating Least Squares regression (MCR-ALS) chemometric approach, whose goal is to decompose the collected data into their pure chemical components, by providing their spectra and their concentration profiles (Tauler, 1995;de Juan et al, 2000;Jaumot et al, 2005Jaumot et al, , 2015Ruckebusch and Blanchet, 2013). The MCR-ALS approach has been deeply used in several applications such as, for instance, voltammetry (Serrano et al, 2020), UV-vis (Veselinović et al, 2012;Ghigo et al, 2018), IR (Shariati-Rad and Hasani, 2009), Raman (Andrew and Hancewicz, 1998;Lyndgaard et al, 2013), hyperspectral imaging (Piqueras et al, 2011;Laborde et al, 2021), NMR (Huo et al, 2004), EPR (Abou Fadel et al, 2014;Berto et al, 2019), GC-MS (Lebanov et al, 2020), UHPLC (Wehrens, 2011), etc. It is particularly helpful in case of measurements following Lambert-Beer's law, i.e., in case the collected overall spectra consist in a linear combination of the spectra of their pure components.…”

Section: Multivariate Curve Resolution-alternating Least Squares Regrmentioning

confidence: 99%

Application of Chemometrics Tools to the Study of the Fe(III)–Tannic Acid Interaction

Berto

Alladio

2020

Front. Chem.

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Chemometric techniques were applied to the study of the interaction of iron(III) and tannic acid (TA). Modeling the interaction of Fe(III)–TA is a challenge, as can be the modeling of the metal complexation upon natural macromolecules without a well-defined molecular structure. The chemical formula for commercial TA is often given as C76H52O46, but in fact, it is a mixture of polygalloyl glucoses or polygalloyl quinic acid esters with the number of galloyl moieties per molecule ranging from 2 up to 12. Therefore, the data treatment cannot be based on just the stoichiometric approach. In this work, the redox behavior and the coordination capability of the TA toward Fe(III) were studied by UV-vis spectrophotometry and fluorescence spectroscopy. Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) and Parallel Factor Analysis (PARAFAC) were used for the data treatment, respectively. The pH range in which there is the redox stability of the system Fe(III)–TA was evaluated. The binding capability of TA toward Fe(III), the spectral features of coordination compounds, and the concentration profiles of the species in solution as a function of pH were defined. Moreover, the stability of the interaction between TA and Fe(III) was interpreted through the chemical models usually employed to depict the interaction of metal cations with humic substances and quantified using the concentration profiles estimated by MCR-ALS.

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