Raman spectroscopy of Bisphenol 'S' and its analogy with Bisphenol 'A' uncovered with a dimensionality reduction technique

Bisphenol 'S' (BPS), a frequent substitute of Bisphenol 'A' (BPA) which is prohibited in specific applications because of its toxicity, is investigated by Raman spectroscopy (150 cm(-1) to 3600 cm(-1)). Observed scattering peaks are assigned by Density Functional Theory (DFT) calculations. Principal Component Analysis is utilized to search for correlating molecular vibrations of BPA and BPS. Raman spectra provide new intuitions like C-H stretching vibrations in addition to reinforcing some of the previously reported correlation results from FTIR spectroscopy of BPA and BPS. List of frequencies is populated illustrating the association between BPA and BPS by means of their corresponding molecular vibrations aiding in classifying as well as exploring the culprit behind their toxicity. (C) 2018 Elsevier B.V. All rights reserved.