scholarly journals Comparison of Chemical Constituents in Scrophulariae Radix Processed by Different Methods based on UFLC-MS Combined with Multivariate Statistical Analysis

2017 ◽  
Vol 56 (2) ◽  
pp. 122-130 ◽  
Author(s):  
Shengnan Wang ◽  
Yujiao Hua ◽  
Lisi Zou ◽  
Xunhong Liu ◽  
Ying Yan ◽  
...  
Keyword(s):  
Statistical Analysis ◽  
Multivariate Statistical Analysis ◽  
Chemical Constituents ◽  
Multivariate Statistical

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 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.

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.

Multivariate statistical analysis of elements content in snow cover in Blagoveshchensk

2018 ◽  
Vol 52 (2) ◽  
pp. 15
Author(s):  
V. I. Radomskaya ◽  
D. V. Yusupov ◽  
L. М. Pavlova ◽  
А. G. Sеrgееvа ◽  
N. А. Bоrоdinа ◽  
...  
Keyword(s):  
Statistical Analysis ◽  
Snow Cover ◽  
Multivariate Statistical Analysis ◽  
Multivariate Statistical

Multivariate Statistical Analysis Regarding the Formulation of Oxicam-Based Pharmaceutical Hydrogels

2017 ◽  
Vol 68 (4) ◽  
pp. 726-731
Author(s):  
Lenuta Maria Suta ◽  
Anca Tudor ◽  
Colette Roxana Sandulovici ◽  
Lavinia Stelea ◽  
Daniel Hadaruga ◽  
...  
Keyword(s):  
Statistical Analysis ◽  
Multivariate Statistical Analysis ◽  
Pharmaceutical Formulations ◽  
Analysis Data ◽  
Multivariate Statistical ◽  
Predictive Variables ◽  
Rapid Release ◽  
Computational Data ◽  
Experimental Protocols ◽  
Formulation Factors

In this paper, it was analysed the influence of formulation factors over obtaining oxicam hydrogels, using the statistical analysis. Data analysis and predictive modeling by multivariate regression offers a large number of possible explanatory/predictive variables. Therefore, variable selection and dimension reduction is a major task for multivariate statistical analysis, especially for multivariate regressions. The statistical analysis and computational data processing of responses obtained from different pharmaceutical formulations, via different experimental protocols, lead to the optimization of the formulation process. It was found that the most suitable pharmaceutical formulations based on oxicams with the possibility of rapid release contained cyclodextrin, in particular 2-hydroxypropyl-b-cyclodextrin.

scholarly journals Nuclear Magnetic Resonance Metabolomics with Double Pulsed-Field-Gradient Echo and Automatized Solvent Suppression Spectroscopy for Multivariate Data Matrix Applied in Novel Wine and Juice Discriminant Analysis

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4146
Author(s):  
José Enrique Herbert-Pucheta ◽  
José Daniel Lozada-Ramírez ◽  
Ana E. Ortega-Regules ◽  
Luis Ricardo Hernández ◽  
Cecilia Anaya de Parrodi
Keyword(s):  
Statistical Analysis ◽  
Discriminant Analysis ◽  
Field Gradient ◽  
Multivariate Statistical Analysis ◽  
Data Matrix ◽  
Cabernet Sauvignon ◽  
Gradient Echo ◽  
Multivariate Statistical ◽  
Orthogonal Projections ◽  
Pulsed Field

The quality of foods has led researchers to use various analytical methods to determine the amounts of principal food constituents; some of them are the NMR techniques with a multivariate statistical analysis (NMR-MSA). The present work introduces a set of NMR-MSA novelties. First, the use of a double pulsed-field-gradient echo (DPFGE) experiment with a refocusing band-selective uniform response pure-phase selective pulse for the selective excitation of a 5–10-ppm range of wine samples reveals novel broad 1H resonances. Second, an NMR-MSA foodomics approach to discriminate between wine samples produced from the same Cabernet Sauvignon variety fermented with different yeast strains proposed for large-scale alcohol reductions. Third a comparative study between a nonsupervised Principal Component Analysis (PCA), supervised standard partial (PLS-DA), and sparse (sPLS-DA) least squares discriminant analysis, as well as orthogonal projections to a latent structures discriminant analysis (OPLS-DA), for obtaining holistic fingerprints. The MSA discriminated between different Cabernet Sauvignon fermentation schemes and juice varieties (apple, apricot, and orange) or juice authentications (puree, nectar, concentrated, and commercial juice fruit drinks). The new pulse sequence DPFGE demonstrated an enhanced sensitivity in the aromatic zone of wine samples, allowing a better application of different unsupervised and supervised multivariate statistical analysis approaches.

scholarly journals Metabolomic-Based Comparison of Traditional and Industrial Doenjang Samples with Antioxidative Activities

Foods ◽  
2021 ◽  
Vol 10 (6) ◽  
pp. 1377
Author(s):  
Song-Hui Soung ◽  
Sunmin Lee ◽  
Seung-Hwa Lee ◽  
Hae-Jin Kim ◽  
Na-Rae Lee ◽  
...  
Keyword(s):  
Amino Acids ◽  
Statistical Analysis ◽  
Organic Acids ◽  
Biogenic Amines ◽  
Multivariate Statistical Analysis ◽  
Metabolite Profiling ◽  
New Products ◽  
Multivariate Statistical ◽  
Fermentation Processes

Numerous varieties of doenjang are manufactured by many food companies using different ingredients and fermentation processes, and thus, the qualities such as taste and flavor are very different. Therefore, in this study, we compared many products, specifically, 19 traditional doenjang (TD) and 17 industrial doenjang (ID). Subsequently, we performed non-targeted metabolite profiling, and multivariate statistical analysis to discover distinct metabolites in two types of doenjang. Amino acids, organic acids, isoflavone aglycones, non-DDMP (2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4- one) soyasaponins, hydroxyisoflavones, and biogenic amines were relatively abundant in TD. On the contrary, contents of dipeptides, lysophospholipids, isoflavone glucosides and DDMP-conjugated soyasaponin, precursors of the above-mentioned metabolites, were comparatively higher in ID. We also observed relatively higher antioxidant, protease, and β-glucosidase activities in TD. Our results may provide valuable information on doenjang to consumers and manufacturers, which can be used while selecting and developing new products.

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