Chemometric Analysis and Identification of Antioxidative Quality Markers in Volatile Oils of Bidens pilosa L. From Different Geographical Regions

ABSTRACT Bidens pilosa L. is recognized for its diverse medicinal properties, including its antioxidant effects. However, understanding the geographical variability in its volatile oil composition and its impact on antioxidant efficacy is crucial for quality control and functional ingredient development. This study investigated the geographical influence on the chemical profiles and in vitro antioxidant activities of volatile oils from B. pilosa mature whole‐plant samples collected from 11 representative regions in China. Volatile oils were extracted via CO 2 supercritical fluid technology (yields: 0.93%–2.99%, w/w, dry weight) and analyzed by GC–MS. Our analysis revealed that the volatile oils were primarily composed of monoterpenes, sesquiterpenes, esters, and fatty acids, with methyl laurate and stearic acid consistently identified as significant fatty acids and ester components leading the chemical profiles. Significant variations in antioxidant activities (DPPH, ABTS, hydroxyl radical scavenging) were observed among different geographical origins, with Bozhou (IC 50 = 38.06 mg mL −1 for DPPH) and Guiyang (IC 50 = 3.64 mg mL −1 for ABTS, IC 50 = 4.92 mg mL −1 for hydroxyl radical) oils showing particularly strong scavenging capacities. Crucially, multivariate analyzes (cluster analysis, PCA, PLS‐DA, GRA) successfully differentiated sample origins and pinpointed stearic acid, octadecynoic acid, and methyl laurate as key quality determinants. Furthermore, methyl laurate demonstrated a robust positive correlation ( r ≥ 0.90) with antioxidant activity, underscoring its potential as a marker compound. These findings provide novel and comprehensive insights into the geographical variations in B. pilosa volatile oils, establishing a scientific basis for quality evaluation and facilitating the targeted development of these oils as valuable antioxidant functional ingredients.