Metabolic fingerprinting for discrimination of DNA-authenticated Atractylodes plants using (1)H NMR spectroscopy

ABSTRACT: Identifying different species of the genus Atractylodes which are commonly used in Chinese and Japanese traditional medicine, using chromatographic approaches can be difficult. (1)H NMR metabolic profiling of DNA-authenticated, archived rhizomes of the genus Atractylodes was performed for genetic and chemical evaluation. The ITS region of the nuclear rDNA was sequenced for five species, A. japonica, A. macrocephala, A. lancea, A. chinensis, and A. koreana. Our samples had nucleotide sequences as previously reported, except that part of the A. lancea cultivated in Japan had a type 5, hybrid DNA sequence. Principal component analysis (PCA) using (1)H NMR spectra of extracts with two solvent systems (CD(3)OD, CDCl(3)) was performed. When CDCl(3) extracts were utilized, the chemometric analysis enabled the identification and classification of Atractylodes species according to their composition of major sesquiterpene compounds. The (1)H NMR spectra using CD(3)OD contained confounding sugar peaks. PCA removal of these peaks gave the same result as that obtained using CDCl(3) and allowed species distinction. Such chemometric methods with multivariate analysis of NMR spectra will be useful for the discrimination of plant species, without specifying the index components and quantitative analysis on multi-components. GRAPHIC ABSTRACT: [Image: see text] SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s11418-020-01471-0.