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

• Published in: Molecules (Basel, Switzerland) Vol. 25; no. 5; p. 1228
• Main Authors: Zhang, Gaole, Li, Yun, Wei, Wenlong, Li, Jiayuan, Li, Haoju, Huang, Yong, Guo, De-An
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 09.03.2020; MDPI
• Subjects: Aquatic plants; chemical markers; Chinese medicine; Chromatography; Chromatography, High Pressure Liquid; Constituents; Discriminant analysis; Drying; Flavonoids; Gallbladder; Gentiana - chemistry; Gentiana - classification; gentiana rigescens; Gentiana scabra; gentianae radix et rhizome; High performance liquid chromatography; Liquid chromatography; Markers; Mass spectrometry; Mass spectroscopy; Metabolism; Metabolites; Metabolomics; Multivariate Analysis; Multivariate statistical analysis; Plant Extracts - chemistry; Plant Roots - chemistry; Principal components analysis; Rhizomes; Scientific imaging; Statistical analysis; Statistics; uplc/ltq-orbitrap-ms; UPLC/LTQ-Orbitrap-MS; Gentianae Radix et Rhizome; chemical markers; Gentiana rigescens; metabolomics; Gentiana scabra
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules25051228

Gentianae Radix et Rhizome (Longdan in Chinese, GRR) in Chinese Pharmacopoeia is derived from the dried roots and rhizomes of and , 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 (65 chemical constituents) and (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- -β-d-glu-trifloroside, 4″- -β-d-glucopyranosy1-6'- -(4- -β-d-glucaffeoyl)-linearroside, macrophylloside a and scabraside were selected as the chemical markers for the recognition of two 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.