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

Molecules ◽  
2020 ◽  
Vol 25 (5) ◽  
pp. 1228
Author(s):  
Gaole Zhang ◽  
Yun Li ◽  
Wenlong Wei ◽  
Jiayuan Li ◽  
Haoju Li ◽  
...  
Keyword(s):  
Statistical Analysis ◽  
Multivariate Statistical Analysis ◽  
High Performance ◽  
Ion Trap ◽  
Chemical Constituents ◽  
Chemical Components ◽  
Chemical Markers ◽  
Multivariate Statistical ◽  
Gentiana Scabra

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.

scholarly journals UPLC-QTOF/MS-Based Nontargeted Metabolomic Analysis of Mountain- and Garden-Cultivated Ginseng of Different Ages in Northeast China

Molecules ◽  
2018 ◽  
Vol 24 (1) ◽  
pp. 33 ◽  
Author(s):  
Hailin Zhu ◽  
Hongqiang Lin ◽  
Jing Tan ◽  
Cuizhu Wang ◽  
Han Wang ◽  
...  
Keyword(s):  
Statistical Analysis ◽  
Multivariate Statistical Analysis ◽  
Chemical Constituents ◽  
Octadecenoic Acid ◽  
Chemical Components ◽  
Metabolomic Analysis ◽  
Multivariate Statistical ◽  
Similar Chemical ◽  
Different Ages ◽  
First Time

Aiming at further systematically comparing the similarities and differences of the chemical components in ginseng of different ages, especially comparing the younger or the older and mountain-cultivated ginseng (MCG), 4, 5, 6-year-old cultivated ginseng (CG) and 12, 20-year-old MCG were chosen as the analytical samples in the present study. The combination of UPLC-QTOF-MSE, UNIFI platform and multivariate statistical analysis were developed to profile CGs and MCGs. By the screening analysis based on UNIFI, 126 chemical components with various structural types were characterized or tentatively identified from all the CG and MCG samples for the first time. The results showed that all the CG and MCG samples had the similar chemical composition, but there were significant differences in the contents of markers. By the metabolomic analysis based on multivariate statistical analysis, it was shown that CG4–6 years, MCG12 years and MCG20 years samples were obviously divided into three different groups, and a total of 17 potential age-dependent markers enabling differentiation among the three groups of samples were discovered. For differentiation from other two kinds of samples, there were four robust makers such as α-linolenic acid, 9-octadecenoic acid, linoleic acid and panaxydol for CG4–6 years, five robust makers including ginsenoside Re1, -Re2, -Rs1, malonylginsenoside Rb2 and isomer of malonylginsenoside Rb1 for MCG20 years, and two robust makers, 24-hydroxyoleanolic acid and palmitoleic acid, for MCG12 years were discovered, respectively. The proposed approach could be applied to directly distinguish MCG root ages, which is an important criterion for evaluating the quality of MCG. The results will provide the data for the further study on the chemical constituents of MCG.

scholarly journals Correlation between Quality and Geographical Origins of Cortex Periplocae, Based on the Qualitative and Quantitative Determination of Chemical Markers Combined with Chemical Pattern Recognition

Molecules ◽  
2019 ◽  
Vol 24 (19) ◽  
pp. 3621
Author(s):  
Mengyuan Gao ◽  
Xiaohua Jia ◽  
Xuhua Huang ◽  
Wei Wang ◽  
Guangzhe Yao ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Performance Liquid Chromatography ◽  
Liquid Chromatography ◽  
Statistical Analysis ◽  
Multivariate Statistical Analysis ◽  
High Performance ◽  
Gas Chromatography Mass Spectrometry ◽  
Chemical Markers ◽  
Multivariate Statistical ◽  
Volatile Constituents

Quality assessment of Cortex Periplocae remains a challenge, due to its complex chemical profile. This study aims to investigate the chemical components of Cortex Periplocae, including its non-volatile and volatile constituents, via liquid chromatograph–mass spectrometry (LC-MS/MS) and gas chromatography–mass spectrometry (GC-MS) assays. The established strategy manifested that Cortex Periplocae from different producing areas was determined by identifying 27 chemical markers with ultra-high-performance liquid chromatography, coupled with quadrupole tandem time-of-flight mass spectrometry (UPLC-Q-TOF-MS/MS), including four main groups of cardiac glycosides, organic acids, aldehydes, and oligosaccharides. These groups’ variable importance in the projection (VIP) were greater than 1. Simultaneously, the samples were divided into four categories, combined with multivariate statistical analysis. In addition, in order to further understand the difference in the content of samples from different producing areas, nine chemical markers of Cortex Periplocae from 14 different producing areas were determined by high performance liquid chromatography coupled with mass spectrometry (HPLC-MS/MS), and results indicated that the main effective constituents of Cortex Periplocae varied with places of origin. Furthermore, in GC-MS analysis, samples were divided into three groups with multivariate statistical analysis; in addition, 22 differential components whose VIP were greater than 1 were identified, which were principally volatile oils and fatty acids. Finally, the relative contents of seven main volatile constituents were obtained, which varied extremely with the producing areas. The results showed that the LC-MS/MS and GC-MS assays, combined with multivariate statistical analysis for Cortex Periplocae, provided a comprehensive and effective means for its quality evaluation.

scholarly journals Identification of the dominant hydrogeochemical processes and characterization of potential contaminants in groundwater in Qingyuan, China, by multivariate statistical analysis

RSC Advances ◽  
2018 ◽  
Vol 8 (58) ◽  
pp. 33243-33255 ◽  
Author(s):  
Zuobing Liang ◽  
Jianyao Chen ◽  
Tao Jiang ◽  
Kun Li ◽  
Lei Gao ◽  
...  
Keyword(s):  
Statistical Analysis ◽  
Multivariate Statistical Analysis ◽  
Water Source ◽  
Hydrogeochemical Processes ◽  
Karst Aquifers ◽  
Multivariate Statistical ◽  
Drinking And Irrigation ◽  
Karst Areas

In karst areas, groundwater is an important water source for drinking and irrigation purposes; however, karst aquifers are vulnerable and recovery from damage is difficult.

Sign in / Sign up

Export Citation Format

Share Document