Identification of adulteration in botanical samples with untargeted metabolomics

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.



Work Title Identification of adulteration in botanical samples with untargeted metabolomics
Open Access
  1. E Diane Wallace
  2. Daniel A Todd
  3. James M Harnly
  4. Nadja B Cech
  5. Joshua Kellogg
  1. metabolomics
  2. mass spectrometry
  3. dietary supplements
  4. statistical modeling
  5. principal component analysis
  6. goldenseal
  7. Hydrastis canadensis
License In Copyright (Rights Reserved)
Work Type Article
Publication Date April 29, 2020
  1. Analytical Chemistry
  2. Metabolomics
  1. English
Publisher Identifier (DOI)
  1. 10.1007/s00216-020-02678-6
Related URLs
Deposited February 26, 2021




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Work History

Version 1

  • Created
  • Updated Keyword, Subject, Language, and 2 more Show Changes
    • metabolomics
    • metabolomics, mass spectrometry, dietary supplements, statistical modeling, principal component analysis, goldenseal, Hydrastis canadensis
    • Analytical Chemistry, Metabolomics
    • English
    Publisher Identifier (DOI)
    • 10.1007/s00216-020-02678-6
    Related URLs
  • Added Creator Joshua Kellogg
  • Added Creator E Diane Wallace
  • Updated Creator Joshua Kellogg
  • Added Creator Daniel A Todd
  • Added Creator James M Harnly
  • Added Creator Nadja B Cech
  • Added 2020 - Identification of Adulteration by Untargeted Metabolomics.pdf
  • Updated License Show Changes
  • Published
  • Updated