Machine Learning-Based SERS Chemical Space for Two-Way Prediction of Structures and Spectra of Untrained Molecules.

• Tác giả: Jaslyn Ru Ting Chen, Sean Kai Xun Hue, Shi Xuan Leong, Xing Yi Ling, In Yee Phang, Chi Seng Pun, Emily Xi Tan, Jingxiang Tang
• Ngôn ngữ: eng
• Ký hiệu phân loại: 912.01 Philosophy and theory
• Thông tin xuất bản: United States : Journal of the American Chemical Society , 2025
• Bộ sưu tập: NCBI
• ID: 57430

Tóm tắt

 Identifying unknown molecules beyond existing databases remains challenging in surface-enhanced Raman scattering (SERS) spectroscopy. Conventional SERS analysis relies on matching experimental and cataloged spectra, limiting identification to known molecules in databases. With a vast chemical space of >
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