Development of rapid and data-driven detection methods for organotin compounds from microplastics: Integrating theoretical and experimental Raman and SERS database

Organotin compounds (OTCs) are a hazardous substance that threatens the environment and human health. This study aims to detect organotin effectively. The first step was to compute the Raman spectra of organotin substances using density functional theory (DFT). This was followed by the collection of experimental data for the corresponding spectra. Finally, the gold and silver nanoparticles were prepared as substrates for surface-enhanced Raman scattering (SERS) detection. The SERS spectra were used to extract Raman characteristics that exclusively belong to the same type of metabolites. Additionally, a correspondence was established between these Raman characteristics and their respective vibration modes. The database contains the original SERS spectra and mapping data of the mentioned OTCs, along with the detailed characteristics of their Raman peaks, particularly their unique ones. The results indicate that silver nanoparticles are an effective substrate for SERS detection, providing a sensitive technique for trace detection of organotin compounds.