Metabolic fingerprinting for discrimination of DNA-authenticated Atractylodes plants using 1H 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. 1H 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 1H NMR spectra of extracts with two solvent systems (CD3OD, CDCl3) was performed. When CDCl3 extracts were utilized, the chemometric analysis enabled the identification and classification of Atractylodes species according to their composition of major sesquiterpene compounds. The 1H NMR spectra using CD3OD contained confounding sugar peaks. PCA removal of these peaks gave the same result as that obtained using CDCl3 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

Metabolomics as a Potential Chemotaxonomical Tool: Application on the Selected Euphorbia Species Growing Wild in Serbia

“…Its role could be defined as the extension of traditional phytochemical investigation following the identification of biomarkers that can be statistically correlated to bioactivity changes but also as an attempt to understand complex plant mechanisms as a part of systems biology [ 1 ]. In several studies, metabolomics has been helpful in the fingerprinting of species, genotypes or ecotypes for taxonomic or biochemical (gene discovery) purposes [ 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 ]. For example, the PCA analysis of 1 H NMR metabolite fingerprinting was used to discriminate five Verbascum species.…”

Metabolomics analysis of peony root using NMR spectroscopy and impact of the preprocessing method for NMR data in multivariate analysis

“…Additionally, the transformation from original NMR spectra data to the data matrix used for multivariate analysis needs to be normalized to minimize the in uence of experiment and instrumental variables [21]. There are two normalization methods: 1) normalization to the peak area of the internal standard [15,17,22], 2) normalization to total intensity [16, 18,23]. However, the method most suitable for multivariate analysis is unclear, and the effect of the above preprocessing on metabolomics analysis results using NMR data has not been reported, especially in the eld of crude drugs.…”