Work

Multi-technique computational assessment of fluoride uptake in enamel using PIGE, NEXAFS, and Raman spectroscopy

Year: 2025

Type: article

Abstract: ) and fluorapatite-like structures was confirmed through near edge X-ray absorption fine structure (NEXAFS) analysis. Due to the absence of reference spectra for hydroxyapatite, fluorapatite, and calcium fluoride, finite difference method near edge structure (FDMNES) simulations were employed to computationally model the fluorine K-edge and the Ca L-edge spectra. Density functional theory (DFT) and time-dependent DFT (TDDFT) approaches were applied to enhance spectral accuracy, enabling a refined comparison with experimental data. To establish a rapid and laboratory-based screening technique, Raman microscopy was used to analyze fluoride-treated and untreated samples. Spectral data were evaluated using both full-spectrum analysis and specific spectral features, including band intensity, full-width at half maximum (FWHM) of Raman peaks, and phosphate symmetric stretching depolarization ratios. Furthermore, machine learning algorithms were applied to classify treated and untreated enamel samples. The random forest classifier demonstrated strong predictive performance, successfully distinguishing fluoride-treated samples. This methodological approach provides an effective framework for analyzing fluoride uptake in enamel, potentially guiding future preventive dentistry strategies.

Source: Journal of Materials Chemistry B

DOI: 10.1039/d5tb00213c