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Metabolomics Combined with Multivariate Statistical Analysis for Screening of Chemical Markers between Gentiana scabra and Gentiana rigescens

by Gaole Zhang 1,2,†, Yun Li 2,3,†, Wenlong Wei 2, Jiayuan Li 2, Haoju Li 2, Yong Huang 2 and De-an Guo 1,2,*
1
School of Pharmaceutical Sciences, Changchun University of Chinese Medicine, Changchun 130117, China
2
Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China
3
Department of Traditional Chinese Medicine, China Pharmaceutical University, Tongjiaxiang 24, Nanjing 210009, China
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Molecules 2020, 25(5), 1228; https://doi.org/10.3390/molecules25051228
Received: 4 February 2020 / Revised: 24 February 2020 / Accepted: 28 February 2020 / Published: 9 March 2020
(This article belongs to the Section Analytical Chemistry)
Gentianae Radix et Rhizome (Longdan in Chinese, GRR) in Chinese Pharmacopoeia is derived from the dried roots and rhizomes of Gentiana scabra and G. rigescens, that have long been used for heat-clearing and damp-drying in the medicinal history of China. However, the characterization of the chemical components of two species and the screening of chemical markers still remain unsolved. In current research, the identification and characterization of chemical components of two species was performed using ultra-high-performance liquid chromatography (UHPLC) coupled with linear ion trap-Orbitrap (LTQ-Orbitrap) mass spectrometry. Subsequently, the chemical markers of two species were screened based on metabolomics and multivariate statistical analysis. In total, 87 chemical constituents were characterized in G. scabra (65 chemical constituents) and G. rigescens (51 chemical constituents), with 29 common chemical constituents being discovered. Thereafter, 11 differential characteristic components which could differentiate the two species were designated with orthogonal partial least squares discriminant analysis (OPLS-DA) and random forest (RF) iterative modeling. Finally, seven characteristic components identified as (+)-syringaresinol, lutonarin, trifloroside, 4-O-β-d-glu-trifloroside, 4″-O-β-d-glucopyranosy1-6′-O-(4-O-β-d-glucaffeoyl)-linearroside, macrophylloside a and scabraside were selected as the chemical markers for the recognition of two Gentiana species. It was implied that the results could distinguish the GRR derived from different botanical sources, and also be beneficial in the rational clinical use of GRR. View Full-Text
Keywords: Gentianae Radix et Rhizome; Gentiana scabra; Gentiana rigescens; metabolomics; UPLC/LTQ-Orbitrap-MS; chemical markers Gentianae Radix et Rhizome; Gentiana scabra; Gentiana rigescens; metabolomics; UPLC/LTQ-Orbitrap-MS; chemical markers
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Zhang, G.; Li, Y.; Wei, W.; Li, J.; Li, H.; Huang, Y.; Guo, D.-A. Metabolomics Combined with Multivariate Statistical Analysis for Screening of Chemical Markers between Gentiana scabra and Gentiana rigescens. Molecules 2020, 25, 1228.

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