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Updated: Jun 21, 2026
Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Principle component analysis (PCA) and second-order global hard-modelling for the complete resolution of transition
Masoud Shariati-Rad1, Masoumeh Hasani
1Faculty of Chemistry, Bu-Ali Sina University, Hamedan 65174, Iran.
Abstract:
Second-order global hard-modelling was applied to resolve the complex formation between Co(2+), Ni(2+), and Cd(2+) cations and 1,10-phenantroline. The highly correlated spectral and concentration profiles of the species in these systems and low concentration of some species in the individual collected data matrices prevent the well-resolution of the profiles. Therefore, a collection of six equilibrium data matrices including series of absorption spectra taken with pH changes at different reactant ratios were analyzed. Firstly, a precise principle component analysis (PCA) of different augmented arrangements of the individual data matrices was used to distinguish the number of species involved in the equilibria. Based on the results of PCA, the equilibria included in the data were specified and second-order global hard-modelling of the appropriate arrangement of six collected equilibrium data matrices resulted in well-resolved profiles and equilibrium constants. The protonation constant of the ligand (1,10-phenantroline) and spectral profiles of its protonated and unprotonated forms are the additional information obtained by global analysis. For comparison, multivariate curve resolution-alternating least squares (MCR-ALS) was applied to the same data. The results showed that second-order global hard-modelling is more convenient compared with MCR-ALS especially for systems with completely known model. It can completely resolve the system and the concentration profiles which are closer to correct ones. Moreover, parameters showing the goodness of fit are better with second-order global hard-modelling.
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