A proposed protocol based on integrative metabonomics analysis for the rapid detection and mechanistic understanding of sulfur fumigation of Chinese herbal medicines.

In the current work, Flos (FLJ) was selected as a model Chinese herbal medicine (CHM) and a protocol was proposed for the rapid detection of sulfur-fumigated (SF) CHMs. A multiple metabonomics analysis was conducted using HPLC, NIR spectroscopy and a UHPLC-LTQ-Orbitrap mass spectrometer. First, the group discriminatory potential of each technique was respectively investigated based on PCA. Then, the effect of mid-level metabonomics data fusion on sample spatial distribution was evaluated based on data obtained using the above three technologies. Furthermore, based on the acquired HRMS data, 76 markers discriminating SF from non-sulfur-fumigated (NSF) CHMs were observed and 49 of them were eventually characterized. Moreover, NIR absorptions of 18 sulfur-containing markers were identified to be in close correlation with the discriminatory NIR wavebands. In conclusion, the proposed protocol based on integrative metabonomics analysis that we established for the rapid detection and mechanistic explanation of the sulfur fumigation of CHMs was able to achieve variable selection, enhance group separation and reveal the intrinsic mechanism of the sulfur fumigation of CHMs.