Identification of key constituents in volatile oil of Ligusticum chuanxiong based on data mining approaches

Objective: Identification of key constituents in volatile oil (VO) of Ligusticum chuanxiong Hort (Umbelliferae) (LCH), which is a CHM clinically used in China thousands of years ago. Materials and methods: The VO of LCH was pharmacologically demonstrated to have blood vessel activity (BVA) in vitro and chemically investigated by gas chromatography-mass spectrometry (GC-MS) analysis. Data mining approaches were used to bridge the gap between chemical constituents (CCS) and bioactivities as well as contribute to select key constituents of LCH automatically. Results: Thirteen effective constituents of LCH with significant association with BVA were identified. Conclusion: The combination of 13 key constituents would accurately predict the bioactivities of blood vessel of LCH. Furthermore, the strategy presented here paves a strong basis for identification of key constituents of CH and elucidation of material basis of CHM.