IR and Raman Dual Modality Markers Differentiate among Three bis -Phenols: BPA, BPS, and BPF.

bis-Phenol A (BPA), bis-Phenol S (BPS), and bis-Phenol F (BPF) are important polymer industry plasticizers. Regulatory measures have restricted the use of BPA in plastic formulations, especially for those which come in contact with food products. Rapid, accurate spectroscopic measurements are required for distinguishing which of the three are present. The bis-phenol groups are structurally identical. The second set of bis-groups (CH₃-C-CH₃, O=S=O, and H-C-H, respectively) are discretely different chemically, but vibrational modes corresponding to these groups are not unique identifiers, routinely overlapping with wavenumbers present in other members of the set. The dual modality method identifies the specific wavenumbers in which the Infrared (IR) signal is near zero and the Raman relative intensity is maximum, and those in which the Raman signal is minimum and the IR signal is maximum. The normalized intensity ratio between IR and Raman enhances the signal [BPA 10.6 (1508 cm⁻¹); BPS 7.4 (751 cm⁻¹); BPF 5.1 (1100 cm⁻¹)]. The ratio between Raman and IR in BPF is also enhanced: 6.3 (845 cm⁻¹). Discerning which specific wavenumbers are most enhanced is experimentally feasible, though not necessarily at present theoretically predictable. This study demonstrates that IR and Raman spectra are not just complimentary, but together they are confirmatory even when the normalized intensity ratios of corresponding wavenumbers are most different. [ABSTRACT FROM AUTHOR]