Investigation of the Geographical Environment Impact on the Chemical Components of Peganum harmala L. through a Combined Analytical Method

[Image: see text] By implementing NMR, inductively coupled plasma-atomic emission spectrometry (ICP-AES), and the UV–vis spectroscopic techniques, metabolites, mineral elements, and antioxidant activities (DPPH) of Peganum harmala L. samples from Manasi and Fuhai of Xinjiang were studied in this research to investigate the geographical environment impact at the molecular level. First of all, partial least squares discriminant analysis was conducted to explore differential endogenous metabolites. A total of 18 metabolites were identified, and 14 mineral element contents were calculated quantitatively, which displayed diverse changing trends from these two origins. Valine, succinic acid, betaine, sucrose, and vasicine exhibited significant differences between these two groups as well as mineral nutrient profiles (Mg, Cu, N, K, Na, P, Zn, C) and DPPH antioxidant activities (EC(50)). The obvious different characteristics of chemical components and antioxidant activities in these two groups were further verified by heat map cluster analysis. Pearson correlation analysis also revealed the remarkable relationship of chemical components and antioxidant activities, which are strongly associated with the regional environment. This study showed that the combination of methodologies proposed will be highly useful in evaluating the environmental variation and diversity in terrestrial ecosystems.