Three-level simultaneous component analysis for analyzing the near-infrared spectra of aqueous solutions under multiple perturbations

Quantitative analysis under various perturbations is a difficult problem because the analytical signal changes with different factors. In this work, three-level simultaneous component analysis (3-MSCA) was used for analyzing the near-infrared (NIR) spectra of aqueous solutions under different perturbations. The spectral data of aqueous proline solutions at different pH, concentration and temperature were measured, and a three-level model was built to describe the effects of the three perturbations on the spectra, respectively. The first level model describes the change of the spectra with pH, from which significant aggregation of proline was observed around the isoelectric point. The second and third level model show the spectral change with concentration and temperature, respectively, and the spectral feature has a very good linear relationship with the corresponding influencing factors. Therefore, the pH and concentration scores can be used as the calibration curve for quantitative analysis of the pH and the content of proline, and the temperature scores can be used to predict the temperature of the solutions. In addition, the structural change of water molecules under different conditions is obtained from the loadings. A decline of the bulk water was found with the increase of concentration, implying an ascending trend of the bonded water due to the interaction of proline and water. The dissociation of water clusters with the increase of temperature is also displayed.