Identification of adulteration in botanical samples with untargeted metabolomics

E. Diane Wallace, Daniel A. Todd, James M. Harnly, Nadja B. Cech, Joshua J. Kellogg

Research output: Contribution to journalArticlepeer-review

22 Scopus citations


Adulteration remains an issue in the dietary supplement industry, including botanical supplements. While it is common to employ a targeted analysis to detect known adulterants, this is difficult when little is known about the sample set. With this study, untargeted metabolomics using liquid chromatography coupled to ultraviolet-visible spectroscopy (LC-UV) or high-resolution mass spectrometry (LC-MS) was employed to detect adulteration in botanical dietary supplements. A training set was prepared by combining Hydrastis canadensis L. with a known adulterant, Coptis chinensis Franch., in ratios ranging from 5 to 95% adulteration. The metabolomics datasets were analyzed using both unsupervised (principal component analysis and composite score) and supervised (SIMCA) techniques. Palmatine, a known H. canadensis metabolite, was quantified as a targeted analysis comparison. While the targeted analysis was the most sensitive method tested in detecting adulteration, statistical analyses of the untargeted metabolomics datasets detected adulteration of the goldenseal samples, with SIMCA providing the greatest discriminating potential. [Figure not available: see fulltext.].

Original languageEnglish (US)
Pages (from-to)4273-4286
Number of pages14
JournalAnalytical and Bioanalytical Chemistry
Issue number18
StatePublished - Jul 1 2020

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Biochemistry


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