scholarly journals Comparison of Chemical Constituents in Pseudostellariae Radix with Different Dosage Forms Based on HPLC-Q-Exactive Orbitrap/MS Combined with Multivariate Statistical Analysis

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Yujiao Hua ◽  
Xiaoyuan Liu ◽  
Fen Xie
Keyword(s):  
Statistical Analysis ◽  
Multivariate Statistical Analysis ◽  
Chemical Constituents ◽  
Isoquinoline Alkaloid ◽  
Dosage Forms ◽  
Chemical Compositions ◽  
Multivariate Statistical ◽  
Traditional Chinese Herbal Medicine ◽  
Q Exactive ◽  
Orbitrap Ms

Background. Pseudostellariae Radix (PR) is an important traditional Chinese herbal medicine with vast clinical consumptions, which has two different dosage forms, PR decoction pieces and PR formula granules. However, these two forms are bound to have an impact on the accumulation of the effective components in PR, so the effectiveness of clinical use cannot be guaranteed. Objective. To determine the effective composition of PR. Methods. In this research, PR decoction pieces and formula granules were collected, and their composition was detected by HPLC-Q-Exactive Orbitrap/MS; multivariate statistical analysis was used to distinguish differential metabolites between PR decoction pieces and formula granules. Results. A clear cut difference in the composition of the two groups was observed. 98 differential chemical constituents could be identified in the positive mode, while 52 differential chemical compositions could be identified in the negative mode. The differential chemical compositions were mainly concentrated in flavonoids, organic acids, fatty acids, and amino acids and present different change rules, mainly involved in the isoquinoline alkaloid biosynthesis metabolic pathways. Conclusions. This study provides basic information to reveal the influence law of different dosage forms on the metabolite synthesis and quality formation mechanism of PR.

Difference of Chemical Compositions in Fu Zheng Fang with Different Dosage Forms Based on HPLC-Q-Exactive Orbitrap/MS Combined with Multivariate Statistical Analysis

2020 ◽  
Vol 16 ◽  
Author(s):  
Yujiao Hua ◽  
Fen Xie ◽  
Shijun Zhou
Keyword(s):  
Statistical Analysis ◽  
Chinese Medicine ◽  
Multivariate Statistical Analysis ◽  
Chemical Compositions ◽  
Multivariate Statistical ◽  
Clear Cut ◽  
Medicine Prescription ◽  
Positive Mode ◽  
Q Exactive ◽  
Orbitrap Ms

Background: Fu Zheng Fang (FZF) is an important Chinese medicine prescription for tumor treatment in our hospital, which has two different types, traditional Chinese medicine (TCM) decoction pieces and TCM formula granules. Objective: To determine the effective composition of the drug FZF. Methods: In this research, FZF decoction pieces and FZF formula granules were collected and their composition determined by HPLC-Q-Exactive Orbitrap/MS, multivariate statistical analysis was applied to distinguish differential metabolite patterns between two groups. Results: A clear cut difference in the composition of the two groups was observed. 124 differential chemical compositions could be identified in positive mode, while 59 differential chemical compositions could be identified in negative mode. The differential chemical compositions were mainly concentrated in flavonoids, organic acids, fatty acids, amino acids compounds, and presenting different change rules, mainly involved in the flavonoid biosynthesis, flavone and flavonol biosynthesis two metabolic pathways. Conclusion: This study provides basic information that may be of use in the formulation of the drug of different dosages and their efficacy.

Differential Constituents in Roots, Stems and Leaves of Polygonum multiflorum Thunb. Screened by UPLC/ESI-Q-TOF-MS and Multivariate Statistical Analysis

2019 ◽  
Vol 58 (2) ◽  
pp. 136-143 ◽  
Author(s):  
Wen Rui ◽  
Wanxia Xia ◽  
Wei Zhao ◽  
Bingling Li ◽  
Jian Li ◽  
...  
Keyword(s):  
Statistical Analysis ◽  
Multivariate Statistical Analysis ◽  
Composition Analysis ◽  
Chemical Compositions ◽  
Therapeutic Effects ◽  
Polygonum Multiflorum ◽  
Multivariate Statistical ◽  
Analytical Strategy ◽  
Relative Standard ◽  
Tof Ms

Abstract The differential constituents in leaves, stems and roots of Polygonum multiflorum Thunb. were analyzed by ultra-performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry (UPLC/ESI-Q-TOF-MS) and by multivariate statistical analysis. The established extraction and analysis method showed relative standard deviations (RSDs) for intra-day precision of less than 3.40%, for repeatability of less than 4.06% and for stability of less than 5.10%. Principal component analysis and orthogonal projections to latent structures discriminant analysis of the UPLC/ESI-Q-TOF-MS data showed good ability to classify the leaves, stems and roots of P. multiflorum Thunb. The differential constituents, such as stilbenes, polygoacetophenoside, flavonoids and anthraquinones, accounting for variations between the leaves, stems and roots, were filtered through the variable importance in projection values and were further identified by elemental composition analysis, mass fragmentation data and retention times of available standards. Differences between the chemical compositions in the leaves, stems and roots of P. multiflorum Thunb. were closely related to their various therapeutic effects. This UPLC/ESI-Q-TOF-MS-based analytical strategy could be further utilized to evaluate the overall quality of traditional Chinese medicines and their differences of chemical constituents in different parts of the plant and/or in the plants of different geographical locations.

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 Insight into Seasonal Change of Phytochemicals, Antioxidant, and Anti-Aging Activities of Root Bark of Paeonia suffruticosa (Cortex Moutan) Combined with Multivariate Statistical Analysis

Molecules ◽  
2021 ◽  
Vol 26 (20) ◽  
pp. 6102
Author(s):  
Shicong Yang ◽  
Xiaoyan Liu ◽  
Jingyu He ◽  
Menghua Liu
Keyword(s):  
Statistical Analysis ◽  
Multivariate Statistical Analysis ◽  
Chemical Compositions ◽  
Type I ◽  
Root Bark ◽  
Aging Effects ◽  
Multivariate Statistical ◽  
Cortex Moutan ◽  
Matrix Metalloproteinase 1

Chemical compositions, antioxidants, and anti-aging activities of Cortex Moutan (CM), from different collection periods and different producing areas, were measured and compared in order to obtain excellent CM extracts. The bioactivities of CM extracts were examined by an in vitro antioxidant method and a UVB irradiated human dermal fibroblast (HDF) model. Phytochemical properties were obtained from ultra-fast liquid chromatography quadrupole time-of-flight mass spectrometry (UFLC-Q-TOF-MS) prior to the multivariate statistical analysis. As for the results, the extracts of Heze CM (HZCM) and Luoyang CM (LYCM) collected in June had better in vitro antioxidant activities, significantly increased the activities of superoxide dismutase (SOD) and glutathione peroxidase (GSH-Px), and reduced the content of malondialdehyde (MDA), compared to other CM extracts. HZCM and LYCM extracts could upregulate the relative expression of SOD and GSH-Px mRNA. The extract of HZCM collected in June could significantly repress the production of matrix metalloproteinase 1 (MMP-1) and improve the production of procollagen type I (PCOL)-I in UVB irradiated HDF. In total, 50 compounds, including 17 monoterpenoids, 19 flavonoids, 13 phenols, and 1 amino acid were identified or tentatively identified in the CM extracts. Gallic acid, p-hydroxybenzoic acid, oxypaeoniflorin, paeoniflorin, 1,2,3,4,6-O-pentagalloyl glucose, and paeonol were predominant compounds in the CM extracts. Taken together, CM collected from April to September had better antioxidant and anti-aging effects for external usage.

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 Phytochemical analysis of trifoliate orange during fermentation by HPLC–DAD–ESI–MS/MS coupled with multivariate statistical analysis

2020 ◽  
Author(s):  
Dan Gao ◽  
Chong Woon Cho ◽  
Le Ba Vinh ◽  
Jin Hyeok Kim ◽  
Young Ho Kim ◽  
...  
Keyword(s):  
Quality Control ◽  
Statistical Analysis ◽  
Multivariate Statistical Analysis ◽  
Partial Least Square ◽  
Array Detector ◽  
Phytochemical Analysis ◽  
Chemical Compositions ◽  
Trifoliate Orange ◽  
Multivariate Statistical ◽  
Esi Ms

AbstractDuring the process of fermentation, the chemical compositions of trifoliate orange (Poncirus trifoliate (L). Raf) changed greatly. To provide a completely phytochemical profile, high-performance liquid chromatography-diode array detector-hyphenated with tandem mass spectrometry (HPLC–DAD–ESI-MS/MS) has been successfully applied to screen and identify the unknown constituents of trifoliate orange during fermentation, which make it available for the quality control of fermented products. Multivariate statistical analysis was performed to classify the trifoliate oranges based on the status of fermentation. A total of 8 components were identified among the samples. Hierarchical Clustering Analysis (HCA) and Principal Component Analysis (PCA) demonstrated the fermented and unfermented trifoliate oranges were obviously different, an effective and reliable Partial Least Square Discriminate Analysis (PLS-DA) technique was more suitable to provide accurate discrimination of test samples based their different chemical patterns. Furthermore, a permutation validated the reliability of PLS-DA and variable importance plot revealed that the characterized syringing, naringin, and poncirin showed the high ability to distinguish the trifoliate oranges during fermentation. The present investigation could provide detailed information for the quality control and evaluation of trifoliate oranges during the fermentation process.

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