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Hard- and Soft-Modeling Approaches for Resolution of Complex Formation of Co2+ and Ni2+ with Glycine

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Principal component analysis (PCA) was used to obtain information about the number of components in the complex formation equilibria of Co2+ and Ni2+ with glycine (Gly). In order to obtain a clearer insight into these complex formation systems, multivariate curve resolution‐alternating least squares (MCR-ALS) was used. Using MCR-ALS as a soft-modeling method, well-defined concentration and spectral profiles were obtained under unimodality, non-negativity, and closure constraints. Based on the obtained results, an equilibrium model was proposed and subsequently, a hard-modeling method was used to resolve the complex formation equilibria completely. Due to the presence of multiple equilibria, the resolution of such systems is very difficult. The Co‐Gly system was best described by a model consisting of M(GlyH), M(Gly), M(Gly)2, M(Gly)2H, and M(Gly)3 (M = Co2+) with the overall stability constants determined to be 7.10 ± 0.011, 5.14 ± 0.006, 9.28 ± 0.009, 13.75 ± 0.016, and 11.10 ± 0.010, respectively. On the other hand, the system of Ni‐Gly was best fitted by a model containing M(GlyH), M(Gly), M(Gly)2, M(Gly)3, and M(Gly)2(OH) (M = Ni2+) with overall stability constants of 10.95 ± 0.04, 6.41 ± 0.03, 11.31 ± 0.03, 15.39 ± 0.06, and 14.32 ± 0.02, respectively.

Keywords: Complex formation; Glycine; Hard-modeling; MCR-ALS; Multivariate curve resolution‐alternating least squares; PCA; Principal component analysis

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/11-06512

Affiliations: 1: Department of Analytical Chemistry, Faculty of Chemistry, Razi University, Kermanshah, Iran 2: Faculty of Chemistry, Bu-Ali Sina University, Hamedan 65174, Iran

Publication date: April 1, 2012

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