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Metabolomics is the holistic qualification and quantification of metabolites in vivo. Metabolomics explores the relative relationship between metabolites and physiological or pathological changes. Its characteristics of integrity, high throughput and the ‘end of the end’ has a prominent advantage in the study of the Chinese medicine overall efficacy and the mechanisms of multitarget effects. The present article briefly summarizes research regarding single-component Chinese medicine efficacy and functional mechanisms based on the science and techology of metabolomics.