Chemometric and statistical analysis of polyoxometalate interaction with lanthanide(III) ions

Application of CAT (computer-assisted target factor analysis) for quality assessment and quality control in spectroscopy is demonstrated. As a working example, interaction of polyoxometalates (POM) with neodymium in aqueous solutions is followed by UV–Vis spectroscopy. CAT is combined with Monte Carlo and resampling techniques (i.e. threshold bootstrap methods) in order to capture the complete distribution of suitable interpretations of the systems under study. Decisions during the evaluation process are based on statistical criteria conditional on the empirical distributions obtained from CAT. Single component spectra of the Nd–POM solution species are extracted and species concentrations in the experimental samples are obtained together with their respective confidence limits.