| Summary: | An optimization of the composition of polymer inclusion membrane (PIM)-based optodes, and their exposure times to metal ion solutions (Hg(II), Cd(II), and Pb(II)) was performed using two different chromophores, diphenylthiocarbazone (dithizone) and 1-(2-pyridylazo)-2-naphthol (PAN). Four factors were evaluated (chromophore (0.06–1 mg), cellulose triacetate (25–100 mg) and plasticizer amounts (25–100 mg), and exposure time (20–80 min)). Derringer’s desirability functions values were employed as response variables to perform the optimization obtained from the results of three different processes of spectral data treatment: two full-spectrum methods (M1 and M3) and one band-based method (M2). The three different methods were compared using a heatmap of the coefficients and dendrograms of the Principal Component Analysis (PCA)reductions of their desirability functions. The final recommended M3 processing method, i.e., using the scores values of the first two principal components in PCA after subtraction of the normalized spectra of the membranes before and after complexation, gave more discernable differences between the PIMs in the Design of Experiments (DoE), as the nodes among samples appeared at longer distances and varyingly distributed in the dendrogram analysis. The optimal values were time of 35–65 min, 0.53 mg–1.0 mg of chromophores, plasticizers 34.4–71.9 of chromophores, and 62.5–100 mg of CTA, depending on the metal ion. In addition, the method yielded the best outcomes in terms of interpretability and an easily discernable color change so that it is recommended as a novel optimization method for this kind of PIM optode.
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