title: Metabolite Profiling and Classification of DNA-Authenticated Licorice Botanicals.
abstract: Raw licorice roots represent heterogeneous materials obtained from mainly three Glycyrrhiza species. G. glabra, G. uralensis, and G. inflata exhibit marked metabolite differences in terms of flavanones (Fs), chalcones (Cs), and other phenolic constituents. The principal objective of this work was to develop complementary chemometric models for the metabolite profiling, classification, and quality control of authenticated licorice. A total of 51 commercial and macroscopically verified samples were DNA authenticated. Principal component analysis and canonical discriminant analysis were performed on (1)H NMR spectra and area under the curve values obtained from UHPLC-UV chromatograms, respectively. The developed chemometric models enable the identification and classification of Glycyrrhiza species according to their composition in major Fs, Cs, and species specific phenolic compounds. Further key outcomes demonstrated that DNA authentication combined with chemometric analyses enabled the characterization of mixtures, hybrids, and species outliers. This study provides a new foundation for the botanical and chemical authentication, classification, and metabolomic characterization of crude licorice botanicals and derived materials. Collectively, the proposed methods offer a comprehensive approach for the quality control of licorice as one of the most widely used botanical dietary supplements.
authors.affiliation: UIC/NIH Center for Botanical Dietary Supplements Research, Department of Medicinal Chemistry and Pharmacognosy and ‡Institute for Tuberculosis Research, College of Pharmacy, University of Illinois at Chicago , 833 S. Wood Street, Chicago, Illinois, United States.
authors.forename: Charlotte
authors.initials: C
authors.lastname: Simmler
authors.affiliation: UIC/NIH Center for Botanical Dietary Supplements Research, Department of Medicinal Chemistry and Pharmacognosy and ‡Institute for Tuberculosis Research, College of Pharmacy, University of Illinois at Chicago , 833 S. Wood Street, Chicago, Illinois, United States.
authors.forename: Jeffrey R
authors.initials: JR
authors.lastname: Anderson
authors.affiliation: UIC/NIH Center for Botanical Dietary Supplements Research, Department of Medicinal Chemistry and Pharmacognosy and ‡Institute for Tuberculosis Research, College of Pharmacy, University of Illinois at Chicago , 833 S. Wood Street, Chicago, Illinois, United States.
authors.forename: Laura
authors.initials: L
authors.lastname: Gauthier
authors.affiliation: UIC/NIH Center for Botanical Dietary Supplements Research, Department of Medicinal Chemistry and Pharmacognosy and ‡Institute for Tuberculosis Research, College of Pharmacy, University of Illinois at Chicago , 833 S. Wood Street, Chicago, Illinois, United States.
authors.forename: David C
authors.initials: DC
authors.lastname: Lankin
authors.affiliation: UIC/NIH Center for Botanical Dietary Supplements Research, Department of Medicinal Chemistry and Pharmacognosy and ‡Institute for Tuberculosis Research, College of Pharmacy, University of Illinois at Chicago , 833 S. Wood Street, Chicago, Illinois, United States.
authors.forename: James B
authors.initials: JB
authors.lastname: McAlpine
authors.affiliation: UIC/NIH Center for Botanical Dietary Supplements Research, Department of Medicinal Chemistry and Pharmacognosy and ‡Institute for Tuberculosis Research, College of Pharmacy, University of Illinois at Chicago , 833 S. Wood Street, Chicago, Illinois, United States.
authors.forename: Shao-Nong
authors.initials: SN
authors.lastname: Chen
authors.affiliation: UIC/NIH Center for Botanical Dietary Supplements Research, Department of Medicinal Chemistry and Pharmacognosy and ‡Institute for Tuberculosis Research, College of Pharmacy, University of Illinois at Chicago , 833 S. Wood Street, Chicago, Illinois, United States.
authors.forename: Guido F
authors.initials: GF
authors.lastname: Pauli
mesh_terms: D047188:Chalcones / Q000737:chemistry; D004247:DNA / Q000378:metabolism*; D019587:Dietary Supplements; D044950:Flavanones / Q000737:chemistry; D006035:Glycyrrhiza / Q000737:chemistry* / Q000145:classification; D015394:Molecular Structure; D019906:Nuclear Magnetic Resonance, Biomolecular; D010636:Phenols / Q000378:metabolism; D011786:Quality Control
chemical_list: D047188:Chalcones; D044950:Flavanones; D010636:Phenols; D004247:DNA