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Updated: Aug 5, 2026
An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome
Published on: September 20, 2022
[Regional differences in Rubia cordifolia based on non-targeted metabolomics and quantitative analysis of
Ying-Hui Liang1, Feng Cao1, Yan-Sha Jia1
1Department of Traditional Chinese Medicine Pharmaceuticals,School of Traditional Chinese Pharmacy,China Pharmaceutical University Nanjing 211198,China.
Abstract:
A strategy combining non-targeted metabolomics with targeted quantification of characteristic components was employed to systematically analyze the chemical constituents of Rubia cordifolia from multiple production regions. Non-targeted metabolomic analysis was performed on 28 samples of R. cordifolia from Shanxi, Shaanxi, and Henan provinces using ultra-high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry(UHPLC-Q-TOF-MS). Targeted quantification was conducted using ultra-high-performance liquid chromatography-triple quadrupole tandem mass spectrometry(UPLC-QqQ-MS/MS) to determine the contents of three characteristic cyclopeptides(RA-Ⅴ, RA-Ⅶ, and RA-Ⅻ) and two representative quinone components(purpurin and mollugin) in 33 samples from Shanxi, Shaanxi, Henan, Hebei, and Yunnan provinces. A total of 1 604 metabolites were identified by non-targeted analysis, and clear intergroup differences were observed among samples from Shanxi, Shaanxi, and Henan provinces. KEGG pathway enrichment analysis of differential metabolites revealed metabolic pathways related to amino acids, terpenoids, and flavonoids. Targeted quantitative analysis showed that the average contents of RA-Ⅴ, RA-Ⅶ, total cyclopeptides, and purpurin were highest in samples from Yunnan, the average content of RA-Ⅻ was highest in samples from Henan, and the average contents of mollugin and total quinones were highest in samples from Hebei. This study revealed that R. cordifolia from different production regions exhibited certain differences in chemical composition, with differential metabolic pathways mainly involving amino acid, terpenoid, and flavonoid metabolism. The targeted quantitative results indicate that Yunnan and Hebei are the dominant production regions for R. cordifolia rich in cyclopeptides and quinones, respectively. This study adopted a research strategy combining non-targeted metabolomics with targeted quantification of characteristic components, providing data support and methodological references for the origin tracing, quality control, and clinical application of R. cordifolia.
