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Discrimination of aqueous and vinegary extracts of Shixiao San using metabolomics coupled with Multivariate data analysis and evaluation of antihyperlipidemic effect

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Asian Journal of Pharmaceutical Sciences 2014年第1期9卷 17-26页

作者： Xiaofan Wang Xu Zhao Liqiang Gu Yuanyuan Zhang Kaishun Bi Xiaohui Chen School of Pharmacy Shenyang Pharmaceutical UniversityNo.103Wenhua RoadShenyang 110016China School of Traditional Chinese Material Medica Shenyang Pharmaceutical UniversityShenyang 110016China

A novel study using LCeMS(Liquid chromatography tandem mass spectrometry)coupled with Multivariate data analysis and bioactivity evaluation was established for discrimination of aqueous extract and vinegar extract of Shixiao San.Batches of these two kinds of samples were subjected to analysis,and the datasets of sample codes,tR-m/z pairs and ion intensities were processed with principal component analysis(PCA).The result of score plot showed a clear classification of the aqueous and vinegar groups.And the chemical markers having great contributions to the differentiation were screened out on the loading plot.The identities of the chemical markers were performed by comparing the mass fragments and retention times with those of reference compounds and/or the known compounds published in the literatures.Based on the proposed strategy,quercetin-3-Oneohesperidoside,isorhamnetin-3-O-neohespeeridoside,kaempferol-3-O-neohesperidoside,isorhamnetin-3-O-rutinoside and isorhamnetin-3-O-(2G-a-l-rhamnosyl)-rutinoside were explored as representative markers in distinguishing the vinegar extract from the aqueous extract.The anti-hyperlipidemic activities of two processed extracts of Shixiao San were examined on serum levels of lipids,lipoprotein and blood antioxidant enzymes in a rat hyperlipidemia model,and the vinegary extract,exerting strong lipid-lowering and antioxidative effects,was superior to the aqueous extract.Therefore,boiling with vinegary was predicted as the greatest processing procedure for anti-hyperlipidemic effect of Shixiao San.Furthermore,combining the changes in the metabolic profiling and bioactivity evaluation,the five representative markers may be related to the observed antihyperlipidemic effect.

关键词： Anti-hyperlipidemic effect Herb processing Multivariate data analysis Shixiao San Liquid chromatography tandem mass spectrometry

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3-D Gait Identification Utilizing Latent Canonical Covariates Consisting of Gait Features

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Computers, Materials & Continua 2023年第9期76卷 2727-2744页

作者： Ramiz Gorkem Birdal Ahmet Sertbas Department of Computer Engineering Istanbul UniversityCerrahpasaIstanbul34300Turkey

Biometric gait recognition is a lesser-known but emerging and effective biometric recognition method which enables subjects’walking patterns to be recognized.Existing research in this area has primarily focused on feature analysis through the extraction of individual features,which captures most of the information but fails to capture subtle variations in gait dynamics.Therefore,a novel feature taxonomy and an approach for deriving a relationship between a function of one set of gait features with another set are introduced.The gait features extracted from body halves divided by anatomical planes on vertical,horizontal,and diagonal axes are grouped to form canonical gait covariates.Canonical Correlation analysis is utilized to measure the strength of association between the canonical covariates of gait.Thus,gait assessment and identification are enhancedwhenmore semantic information is available through CCA-basedmulti-feature fusion.Hence,CarnegieMellon University’s 3D gait database,which contains 32 gait samples taken at different paces,is utilized in analyzing gait characteristics.The performance of Linear Discriminant analysis,K-Nearest Neighbors,Naive Bayes,Artificial Neural Networks,and Support Vector Machines was improved by a 4%average when the CCA-utilized gait identification approachwas used.Asignificant maximumaccuracy rate of 97.8%was achieved throughCCA-based gait identification.Beyond that,the rate of false identifications and unrecognized gaits went down to half,demonstrating state-of-the-art for gait identification.

关键词： Gait identification canonical covariates Multivariate data analysis gait determinant

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Nuclear Magnetic Resonance technique in tumor metabolism

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Genes & Diseases 2017年第1期4卷 28-36页

作者： Ting Li Pengchi Deng College of Chemistry Sichuan UniversityChengduChina Analytical&Testing Center Sichuan UniversityChengduChina

Cancer is one of the most serious diseases that cause an enormous number of deaths all over the world.Tumor metabolism has great discrimination from that of normal tissues.Exploring the tumor metabolism may be one of the best ways to find biomarkers for cancer detection,diagnosis and to provide novel insights into internal physiological state where subtle changes may happen in metabolite concentrations.Nuclear Magnetic Resonance(NMR)technique nowadays is a popular tool to analyze cell extracts,tissues and biological fluids,etc,since it is a relatively fast and an accurate technique to supply abundant biochemical information at molecular levels for tumor research.In this review,approaches in tumor metabolism are discussed,including sample collection,data profiling and Multivariate data analysis methods etc.Some typical applications of NMR are also summarized in tumor metabolism.

关键词： High resolution Magic Angle Spinning Metabolomics Multivariate data analysis NMR technique Tumor metabolism

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Recent advancement of chemical imaging in pharmaceutical quality control:From final product testing to industrial utilization

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Journal of Innovative Optical Health Sciences 2020年第1期3卷 19-34页

作者： Luming Liu Haibin Qu College of Pharmaceutical Sciences Zhejiang University HangzhouZhejiang 310058P.R.China

Chemical imaging(CI)possesses a strong ability of pharmaceutical analysis.Its great strength relies on the integration of traditional spectroscopy(one dimension)and imaging technique(two dimensions)to generate three-dimensional data hypercubes.data pre-processing or processing methods are proposed to analyze vast data matrixes and thereby realizing different research objectives.In this review paper,various pharmaceutical applications of quality control over the past few years are summed up in two groups of final product test and industrial utilization.The scope of"quality control"here includes traditional analytical use,process understanding and manufactural control.Finally,two major challenges about undesirable sample geometry and lengthy acquisition time are discussed for prospective commercial or industrial application.

关键词： Hyperspectral imaging pharmaceutical application Multivariate data analysis quality control

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Identification of Lignin and Polysaccharide Modifications in Populus Wood by Chemometric analysis of 2D NMR Spectra from Dissolved Cell Walls

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Molecular Plant 2009年第5期2卷 933-942页

作者： Mattias Hedenstrom Susanne Wiklund-Lindstrom Tommy Oman Fachuang Lu Lorenz Gerber Paul Schatz Bjorn Sundberg John Ralph Department of Chemistry Umea University SE-90187 Umea Sweden Department of Biochemistry and Great Lakes Bioenergy Research Center University of Wisconsin Madison WI 53706 USA Umea Plant Science Centre Department of Forest Genetics and Plant Physiology Swedish University of Agricultural Sciences SE-90183 Umea Sweden US Dairy Forage Research Center USDA-Agricultural Research Service Madison WI 53706 USA

2D ^13C-^1H HSQC NMR spectroscopy of acetylated cell walls in solution gives a detailed fingerprint that can be used to assess the chemical composition of the complete wall without extensive degradation. We demonstrate how multivariate analysis of such spectra can be used to visualize cell wall changes between sample types as high-resolution 2D NMR loading spectra. Changes in composition and structure for both lignin and polysaccharides can subsequently be interpreted on a molecular level. The multivariate approach alleviates problems associated with peak picking of overlapping peaks, and it allows the deduction of the relative importance of each peak for sample discrimination. As a first proof of concept, we compare Populus tension wood to normal wood. All well established differences in cellulose, hemicellulose, and lignin compositions between these wood types were readily detected, confirming the reliability of the multivariate approach, In a second example, wood from transgenic Populus modified in their degree of pectin methylesterification was compared to that of wild-type trees. We show that differences in both lignin and polysaccharide composition that are difficult to detect with traditional spectral analysis and that could not be a priori predicted were revealed by the multivariate approach. 2D NMR of dissolved cell wall samples combined with multivariate analysis constitutes a novel approach in cell wall analysis and provides a new tool that will benefit cell wall research.

关键词： Aspen biostatistics cell walls Multivariate data analysis NMR spectroscopy tension wood

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LC–MS-based metabolomics in profiling of drug metabolism and bioactivation

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Acta Pharmaceutica Sinica B 2012年第2期2卷 118-125页

作者： Feng Li Frank JGonzalez Xiaochao Ma Department of Pharmacology Toxicology and TherapeuticsUniversity of Kansas Medical CenterKansas CityKansas 66160USA Laboratory of Metabolism Center for Cancer ResearchNational Cancer InstituteNational Institutes of HealthBethesdaMaryland 20892USA

Since metabolism significantly affects drug safety and efficacy,determining the metabolic profile of a drug is a critical part of drug development.The application of an LC–MS-based metabolomic approach has gained more widespread use in identifying drug metabolites,developing metabolic maps and lending clues to mechanisms of bioactivation.Thus,the LC–MS-based metabolomic approach is a powerful tool for profiling of drug metabolism and bioactivation.

关键词： Metabolomics Drug metabolism Reactive metabolites Multivariate data analysis

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A partial least-squares regression approach to land use studies in the Suzhou-Wuxi-Changzhou region

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Journal of Geographical Sciences 2007年第2期17卷 234-244页

作者： ZHANG Yang ZHOU Chenghu ZHANG Yongmin Institute of Geographic Sciences and Natural Resources Research CAS Beijing 100101 China Graduate Sohool of the Chinese Academy of Sciences Beijing 100039China Department of Resources and Environment Sciences -Henan University of Finance and EconomicsZhengzhou 450002 China

In several LUCC studies, statistical methods are being used to analyze land use data. A problem using conventional statistical methods in land use analysis is that these methods assume the data to be statistically independent. But in fact, they have the tendency to be dependent, a phenomenon known as multicollinearity, especially in the cases of few observations. In this paper, a Partial Least-Squares （PLS） regression approach is developed to study relationships between land use and its influencing factors through a case study of the Suzhou-Wuxi-Changzhou region in China. Multicollinearity exists in the dataset and the number of variables is high compared to the number of observations. Four PLS factors are selected through a preliminary analysis. The correlation analyses between land use and influencing factors demonstrate the land use character of rural industrialization and urbanization in the Suzhou-Wuxi-Changzhou region, meanwhile illustrate that the first PLS factor has enough ability to best describe land use patterns quantitatively, and most of the statistical relations derived from it accord with the fact. By the decreasing capacity of the PLS factors, the reliability of model outcome decreases correspondingly.

关键词： land use Multivariate data analysis partial least-squares regression Suzhou-Wuxi-Changzhou region multicollinearity

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~1H NMR based metabolic profiling of the processing effect on Rehmanniae Radix

~1H NMR based metabolic profiling of the processing effect o...

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第十四届全国中药和天然药物学术研讨会

作者： Pan He Zhen-Yu Li Jie Xing Xue-Mei Qin Guan-Hua Du Modern Research Center for Traditional Chinese Medicine of Shanxi University College of Chemistry and Chemical Engineering of Shanxi University Institute of Materia Medica Chinese Academy of Medical Sciences

The roots of Rehmannia glutinosa Libosch,Rehmanniae Radix,also known as Dihuang in China,are an important herbal drug in Traditional Chinese Medicine（TCM）.According to the theory of TCM,the raw and processed Rehmanniae Radix are used quite differently in clinic.In this study,the chemical change of Rehmanniae Radix induced by processing is investigated by 1H NMR spectroscopy based fingerprinting coupled with Multivariate data analysis.The results indicated that big chemical change had occurred after the processing of Rehmanniae Radix.Due to the high concentration of sugars,liquid-liquid partition approach was used to eliminate the interfering effect from sugars,in which more metabolites could be detected,and phenethyalcohol glycosides were concentrated in the EtOAc fractions,while the iridoid glycoside were enriched in the n-BuOH part.In addition,various statistical methods were used to find the differential metabolites between the groups.The results obtained in this study suggested that,more than one extraction and statistical methods should be used for a comprehensive metabolic profiling of medical plants,which contained various metabolites in different concentrations.

关键词： Rehmanniae Radix processing 1H NMR spectroscopy Multivariate data analysis

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代谢组学：系统生物医学研究的重要突破口

代谢组学：系统生物医学研究的重要突破口

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第十四届全国波谱学学术会议

作者：唐惠儒中科院武汉物理与数学研究所生物波谱及代谢组学研究组

＜正＞本文拟对代谢组学的精要及其在系统生物医学研究中的应用进行简要概述。系统生物学时代的来临伴随着科学研究的哲学由“还原论”到“整体论”的一个变化。系统生物学的中心任务就是要对生物系统建立定量,普适,整体和可预测（QUIP）

关键词： metabonomics/metabolomics NMR Multivariate data analysis metabolites food

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