A metabolomic approach to determine the geographical origins of Anemarrhena asphodeloides by using UPLC–QTOF MS

• An UPLC–QTOF MS was applied for metabolite profiling of Anemarrhena asphodeloides.
• A method validation was performed for assessment of MS data.
• Multivariate statistical analyses were performed to compare patterns among samples.
• A metabolite selection method suggested key constituents for the discrimination.
• The structures of biomarkers were identified based on various MS information.

An ultraperformance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-QTOF MS) method was developed for metabolite profiling of Anemarrhena asphodeloides Bunge from two different geographical origins. In this study, the metabolite profile data obtained using UPLC–QTOF MS was subjected to multivariate statistical analyses, such as the principal component analysis and the hierarchical clustering analysis, to compare metabolite patterns among A. asphodeloides samples. Furthermore, a metabolite selection method known as significance analysis of microarrays (SAM) was applied to further select metabolites and to identify key constituents to efficiently distinguish between geographical origins. The UPLC–QTOF MS analysis successfully classified 21 samples into two distinct groups according to their geographical origins. The validation method used to assess the analytical stability and accuracy of these data is also described. These results suggest that this proposed method is reliable, accurate, and effective for geographic classification of A. asphodeloides, thus guiding its proper use for therapeutic purposes.

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