Extracting True Virus SERS Spectra and Augmenting Data for Improved Virus Classification and Quantification

作者：Yaoxiang Liu, Yanjun Yang, Haoran Lu, J. J. Cui, Xianyan Chen, Ping Ma, Wenxuan Zhong, Yiping Zhao · 发表于：ACS Sensors · 年份：2025 · DOI：10.1021/acssensors.4c03397 · 被引用次数：13 · 研究领域：Spectroscopy Techniques in Biomedical and Chemical Research、Spectroscopy and Chemometric Analyses、Identification and Quantification in Food

High Resolution Image Download MS PowerPoint Slide Surface-enhanced Raman spectroscopy (SERS) is a transformative tool for infectious disease diagnostics, offering rapid and sensitive species identification. However, background spectra in biological samples complicate analyte peak detection, increase the limit of detection, and hinder data augmentation. To address these challenges, we developed a deep learning framework utilizing dual neural networks to extract true virus SERS spectra and estimate concentration coefficients in water for 12 different respiratory viruses. The extracted spectra showed a high similarity to those obtained at the highest viral concentration, validating their accuracy. Using these spectra and the derived concentration coefficients, we augmented spectral data sets across varying virus concentrations in water. XGBoost models trained on these augmented data sets achieved overall classification and concentration prediction accuracy of 92.3% with a coefficient of determination ( R 2 ) > 0.95. Additionally, the extracted spectra and coefficients were used to augment data sets in saliva backgrounds. When tested against real virus-in-saliva spectra, the augmented spectra-trained XGBoost models achieved 91.9% accuracy in classification and concentration prediction with R 2 > 0.9, demonstrating the robustness of the approach. By delivering clean and uncontaminated spectra, this methodology can significantly improve species identification, differentiation, and...