Forward-predictive SERS-based chemical taxonomy for untargeted structural elucidation of epimeric cerebrosides

Emily Xi Tan, Shi Xuan Leong, Wei An Liew, In Yee Phang, Jie Ying Ng, Nguan Soon Tan, Yie Hou Lee () and Xing Yi Ling ()
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Emily Xi Tan: Chemical Engineering and Biotechnology, Nanyang Technological University
Shi Xuan Leong: Chemical Engineering and Biotechnology, Nanyang Technological University
Wei An Liew: Chemical Engineering and Biotechnology, Nanyang Technological University
In Yee Phang: Jiangnan University
Jie Ying Ng: KK Research Centre, KKH
Nguan Soon Tan: Nanyang Technological University
Yie Hou Lee: KK Research Centre, KKH
Xing Yi Ling: Chemical Engineering and Biotechnology, Nanyang Technological University

Nature Communications, 2024, vol. 15, issue 1, 1-14

Abstract: Abstract Achieving untargeted chemical identification, isomeric differentiation, and quantification is critical to most scientific and technological problems but remains challenging. Here, we demonstrate an integrated SERS-based chemical taxonomy machine learning framework for untargeted structural elucidation of 11 epimeric cerebrosides, attaining >90% accuracy and robust single epimer and multiplex quantification with

Date: 2024
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DOI: 10.1038/s41467-024-46838-z

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