Discovery of chemical marker formaidong(roots ofOphiopogon japonicusandLiriope spicata): a feature-based molecular networking approach

Abstract Background Dried tuberous roots of Ophiopogon japonicus and Liriope spicata are collectively used as maidong medicine in China for the same clinical efficacy-nourish yin and generate fluids, moisten lung and clear heart fire. Extensive cultivation of these species has necessitated the need for stringent quality control measures. To guide quality control efforts effectively, a comprehensive understanding of metabolomic profiles of maidong is essential. Methods Metabolomic profiling was conducted using ultra-high performance liquid chromatography coupled to a timsTOF Pro hybrid quadrupole-time-of-flight mass spectrometer employing trapped ion mobility spectrometry. Data interpretation was enhanced through feature-based molecular networking (FBMN), uni- and multivariate data analysis (MVDA), and in silico annotation. Results The present study showcases a holistic overview of the metabolomic diversity and variation among maidong derived from different origins. Steroidal saponins and homoisoflavonoids were recognized as predominant chemical classes. Ophiopogon japonicus predominantly exhibited a variety of homoisoflavonoids, whereas Liriope spicata was characterized by a diversity of steroidal saponins. Characteristic metabolites among maidong derived from four origins were highlighted. Annotations of 58 metabolites revealed significant inter-species discrimination, with 6 and 36 metabolites critical for regional differentiation in Liriope spicata and Ophiopogon japonicus , respectively. Conclusion The current approach effectively discriminated maidong from different origins, and facilitated the selection of chemical markers for quality assessment. This approach supports the advancement of quality control strategies for botanical medicines, particularly those derived from multiple origins, ensuring a more rigorous chemical marker selection for botanical medicines.