High-performance grating-like SERS substrate based on machine learning for ultrasensitive detection of Zexie-Baizhu Decoction

Rapid, universal and accurate identification of chemical composition changes in multi-component traditional Chinese medicine (TCM) decoction is a necessary condition for elucidating the effectiveness and mechanism of pharmacodynamic substances in TCM. In this paper, SERS technology, combined with grating-like SERS substrate and machine learning method, was used to establish an efficient and sensitive method for the detection of TCM decoction. Firstly, the grating-like substrate prepared by magnetron sputtering technology was served as a reliable SERS sensor for the identification of TCM decoction. The enhancement factor (EF) of 4-ATP probe molecules was as high as 1.90×107 and the limit of detection (LOD) was as low as 1×10-10 M. Then, SERS technology combined with support vector machine (SVM), decision tree (DT), Naive Bayes (NB) and other machine learning algorithms were used to classify and identify the three TCM decoctions, and the classification accuracy rate was as high as 97.78%. In summary, it is expected that the proposed method combining SERS and machine learning method will have a high development in the practical application of multi-component analytes in TCM.