Infrared Dataset Of Beach Sediment Samples and DFT Vibrational Calculations

Infrared Dataset Of Beach Sediment Samples and DFT Vibrational Calculations

• Autor
• Julian Mateo Rayo Alape
• Co-autores
• Herculano Martinho
• Resumo

• This work used a Fourier transform infrared (FTIR) spectroscopy database with multivariate density functional theory (DFT) analysis to characterize the microplastic polymer composition on three different beaches in Bali: Balanga beach (BB), Kerames beach (KB) and Nyang Nyang beach (NNB). Spectral analysis revealed: (1) polypropylene (PP) and polystyrene (PS) dominated BB samples (low frequency region, 700-1200 cm?1) with minimal polyvinyl alcohol (PVA) contribution; (2) NNB
  samples showed elevated content of PS and Poly(butyl acrylate) (PBA) high frequency region (2900-3500 cm?1); and (3) mid frequency regions (1550-1700 cm?1) exhibited mixed compositions with reduced overall polymer signals. Multivariate analysis successfully discriminated beach-specific contamination patterns, with VIP scoring identifying diagnostic vibrational bands. DFT calculations provided theoretical validation of polymer assignments. These findings demonstrate the utility of spectroscopic fingerprinting combined with machine learning approaches for microplastic source tracking, offering a framework for targeted environmental monitoring of coastal plastic pollution.

• Palavras-chave
• DFT, beach sediments, VIP, PAC, PLS-DA, microplastic, polymers
• Modalidade
• Pôster
• Área Temática
• Nanociências