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Analysis of volatile oil in Rhizoma Ligustici Chuanxiong-Radix Paeoniae Rubra by gas chromatography-mass spectrometry and chemometric resolution

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Acta Pharmacologica Sinica 2006年第4期27卷 491-498页

作者： Xiao-ru LI yi-zeng {2.~2.Fang-qiu GUO College of Chemistry and Chemical Engineering,research center of modernization of Traditional chinese medicines,Central South University,Changsha 410083.China CollegeofChemistryandChemicalEngineering ResearchCenterofModernizationofTraditionalChineseMedicinesCentralSouthUniversityCha

Aim:To analyze the volatile chemical components of the herbal pair RhizomaLigustici Chuanxiong-Radix Paeoniae Rubra(RLC-RPR)and compare them withthose of each of the herbs ***:Gas chromatography-mass spectrom-etry(GC-MS),a chemometric resolution technique using the heuristic evolvinglatent projections(HELP)method,and the overall volume integration methodwere ***:In total,52.38,and 61 volatile chemical components in RLC,RPR,and RLC-RPR essential oils were determined,respectively,accounting for95.14%,95.19%,and 89.68% of the total contents of essential oil of RLC,RPR,andRLC-RPR,*** main volatile chemical components werebutyldienephthalide(2..65%)and ligustilide(50.15%)for RLC;and n-hexadecanoicacid(2..18%),[Z,Z]9,12.octadecadienoic acid(30.11%),2.hydroxy-benzaldehyde(17.08%)for RPR,and butyldienephthalide(14.80%),and ligustilide(38.91%)*** main volatile chemical components of RLC-RPR were almost thesame as those of RLC,but the relative amounts were ***:Thenumber of volatile chemical components in RLC-RPR was almost equal to the sumof the number in the 2.constituent herbs,but the relative amounts were ***,an acid-base reaction takes place during the process of decoctingthe *** data gathered in this study may be helpful for understanding thesynergistic nature of this herb pair in traditional chinese medicine.

关键词： herbal pair Rhizoma Ligustici Chuanxiong-Radix Paeoniae Rubra essential oil gas chromatography-mass spectrometry chemometric resolution method

Kernel k-nearest neighbor algorithm as a flexible SAR modeling tool

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Kernel k-nearest neighbor algorithm as a flexible SAR modeli...

Hongjin Xiaojie Capsule,a chinese patent medicine,for treating moderate to severe cyclical breast pain:A single-blind randomized controlled trial

中国化学会第2.届学术年会

作者： Dong-Sheng Cao1 Jian-Hua Huang1 Jun Yan1 Qing-Song Xu2.yi-zeng {2.*1 1research center of modernization of traditional chinese medicines Central South University Changsha 410083 P.R.China 2.chool of Mathematical Sciences and Computing Technology Central South University Changsha 410083 P.R.China research center of {2. of traditional chinese medicines Central South UniversityChangsha 410083 P.R. China School of Mathematical Sciences and Computing Technology Central South UniversityChangsha 410083 P.R. China

A kernel version of k-nearest neighbor algorithm （k-NN） has been developed to model the complex relationship between molecular descriptors and bioactivities of *** k-NN is to perform the original k-NN algorithm by mapping the training samples in the input space into a high-dimensional feature *** can be easily constructed by calculating the distance between samples in the feature space,directly deriving from the simple calculation of the kernel *** developed kernel k-NN is very flexible to deal with complex nonlinear relationship,more importantly;it can also conveniently cope with some non-vectorial data only by the definition of different *** results obtained from several real SAR datasets indicated that the performance of kernel k-NN is comparable to support vector machine *** can be regarded as an alternative modeling technique for several chemical problems including the study of structure-activity relationship （SAR）.The source codes implementing kernel k-NN in R language are freely available at http://***/p/kernelmethods/.

关键词： k-nearest neighbor (k-NN) kernel methods string kernel structure-activity relationship (SAR).

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Journal of Integrative Medicine 2024年第5期22卷 552-560页

作者： Qiong Zhang ying-yi Fan Xue-qing Wu Yan-dan Huo Chun-hui Wang Shi-bing {2. Ting Wang Rong Zhong Xuan Wang Bao-yong Lai Xiao-hua Pei Jian-ping Liu Graduate School Beijing University of Chinese MedicineBeijing 100029China Department of Breast Beijing University of Chinese Medicine Third Affiliated HospitalBeijing 100029China Department of Breast Shuguang HospitalShanghai University of Traditional Chinese MedicineShanghai 200021China Department of Breast Sichuan Second Hospital of Traditional Chinese MedicineChengdu 610014Sichuan ProvinceChina Department of Breast Xiamen HospitalBeijing University of Chinese MedicineXiamen 361015Fujian ProvinceChina center for Evidence-Based chinese Medicine Beijing University of Chinese MedicineBeijing 100029China

Background Moderate to severe breast pain has major effects on the quality of life for *** chinese medicines are widely used in the treatment of breast pain due to their stable dosage form and good *** To evaluate the beneficial effects and safety of Hongjin Xiaojie Capsule(HJXJC),a chinese patent medicine,for the treatment of cyclical breast ***,setting,participants and intervention This is a multicenter,single-blind randomized controlled trial conducted in 3 medical centers in China from 2.19 to *** with moderate to severe cyclic breast pain were randomly divided into the intervention group(who took HJXJC,four capsules per dose,three times a day for 12.weeks)and the control group(waiting for the treatment)in a 1:1 *** outcome measures The primary outcome was pain duration,and the patients recorded measurements at baseline and at the end of weeks 4,8,12.and 16 on a patient log *** The full analysis set(FAS)population included 2.8 participants(intervention group,n=150;control group,n=148),while the per-protocol analysis set(PPS)included 2.4 *** 12.weeks,the duration of breast pain was significantly shorter in the intervention group(FAS:mean difference,–6.69;95%CI,–7.58 to–5.80;P2.55;95%CI,–13.90 to–11.2.;P2.weeks and the size of breast lumps was statistically smaller than that in the control group(P0.05).At weeks 8 and 12.th

关键词： Hongjin Xiaojie Capsule Cyclical breast pain Randomized controlled trial Traditional chinese medicine

全二维液相色谱串联质谱用于银杏叶提取物成分分析的研究

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色谱 2005年第1期23卷 46-51页

作者：陈学国孔亮盛亮洪厉欣邹汉法中国科学院大连化学物理研究所国家色谱研究分析中心辽宁大连116011 中国药科大学生药学教研室江苏南京210038

建立了全二维液相色谱串联质谱分离分析模式,将质脂体色谱柱和ODS反相色谱柱作为二维分析色谱柱,二者通过一个连有两个0 5mL定量环的八通阀耦联。质脂体色谱柱上的馏分在反相色谱柱上分离后,直接进入紫外检测器,然后经分流器分流后进... 详细信息

建立了全二维液相色谱串联质谱分离分析模式,将质脂体色谱柱和ODS反相色谱柱作为二维分析色谱柱,二者通过一个连有两个0 5mL定量环的八通阀耦联。质脂体色谱柱上的馏分在反相色谱柱上分离后,直接进入紫外检测器,然后经分流器分流后进入大气压电离质谱。将该体系用于银杏叶提取物的组成研究,共检测到至少41个组分,结合紫外可见光谱和质谱信息,其中13个组分初步鉴定为银杏内酯B、银杏内酯C、白果内酯、槲皮素芸香糖苷、槲皮素、槲皮素 3 O β D 葡萄糖基(1 2. α L 鼠李糖苷、槲皮素 3 O β D 葡萄糖苷、异鼠李素、山柰酚 3 O β D 芸香糖基(1 2. α L 鼠李糖苷、异鼠李素 3 O β D 芸香糖苷、山柰酚 3 O β D 葡萄糖苷、山柰酚和山柰酚 3 O β D 芸香糖苷。

关键词：全二维液相色谱质谱银杏叶提取物中药

Price Mechanism,Government Constraints and Carbon Trading Pilot Policy for Emission Reduction

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Data Intelligence 2024年第3期6卷 621-648页

作者： Wei Huang Haili Xue Qin Zhang Haoguang liang University of chinese Academy of Sciences 100190China National Science Library Chinese Academy of Sciences100190China China center for modernization {2. 100190China Beijing Key Laboratory of National Belt and Road Data Analysis and Decision Support 100024China

Based on the data of 2.7 cities at the prefecture level in China from 2.07 to 2.19,this paper analyzes the impact of the carbon emissions trading(CET)pilot policy on carbon emission reduction from the perspective of the price mechanism and government *** results show that the carbon emissions and carbon intensity in the pilot areas are significantly reduced by adjusting the industrial structure and promoting green technology *** terms of regions,the emission reduction effect of the pilot policy in regions with a high proportion of industry is obviously weaker than that in other *** aim of the carbon emission trading policy in China that achieve carbon emission reduction is by coordinating the carbon emission trading price that fail to fulfill this aim independently and the degree of government punishment for enterprises.

关键词： Carbon emission reduction Double difference Price incentive mechanism Government restraint mechanism

Citrinsorbicillin A,a novel homotrimeric sorbicillinoid isolated by LC-MS-guided with cytotoxic activity from the fungus Trichoderma citrinoviride HT-9

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chinese Chemical Letters 2024年第8期35卷 299-303页

作者： Guo-Ping yin Ya-Juan Li Li Zhang Ling-Gao zeng Xue-Mei Liu Chang-Hua Hu Engineering research center of Coptis Development and Utilization(Ministry of Education) College of Pharmaceutical Sciences and Chinese MedicineSouthwest UniversityChongqing 400715China State Key Laboratory of Natural medicines China Pharmaceutical UniversityNanjing 211198China NMPA Key Laboratory for Quality Monitoring of Narcotic Drugs and Psychotropic Substances Chongqing Institute for Food and Drug ControlChongqing 401121China

Citrinsorbicillin A(1),a novel homotrimeric sorbicillinoid,along with two new monomers citrinsor-bicillins B(2.and C(3),were isolated from the Coptis chinensis endophyte Trichoderma citrinoviride HT-9 by liquid chromatograph mass spectrometer(LC-MS)-guided strategy.1 was the first trimeric-example from terrestrial fungi,which possessed a unique carbon skeleton with two bicyclo[2.2.2.octanedione ring connected through an enolated carbon forming by[4+2.*** structures were elucidated by spectroscopic analysis and X-ray diffraction.1 exhibited moderate cytotoxicity against human colon cancer HT2. cells,and it induced significant cell cycle arrest by reducing the protein expression of cyclin D1.

关键词： Citrinsorbicillin A Trimeric sorbicillinoid Coptis chinensis endophyte Trichoderma citrinoviride [4+2.Cycloaddition Cytotoxic activity

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唇形科植物挥发油化学成分的GC/MS研究

化学学报 2007年第3期65卷 227-232页

作者：贺莉娟梁逸曾赵晨曦中南大学化学化工学院中药现代化研究中心长沙410083

在运用GC/MS技术的基础上采用HELP(直观推导式演进特征投影法)方法研究了九种唇形科植物的化学成分,并以唇形科植物半枝莲为例详细介绍了HELP的解析过程.应用总体积积分法测定各成分的相对百分含量.鉴定出相对共有成分达70余种,大多数... 详细信息

在运用GC/MS技术的基础上采用HELP(直观推导式演进特征投影法)方法研究了九种唇形科植物的化学成分,并以唇形科植物半枝莲为例详细介绍了HELP的解析过程.应用总体积积分法测定各成分的相对百分含量.鉴定出相对共有成分达70余种,大多数为萜类化合物及其衍生物.不同的唇形科植物的挥发油化学成分与特征成分有明显差异.九种药材挥发性成分中均含有桉油精(Eucalyptol,含量0.10%～1.01%)和芳樟醇(Linalool,0.11%～3.05%).利用GC/MS分析法结合化学计量学分辨方法鉴定挥发油化学成分,比单独使用GC-MS法结果更准确、可靠.

关键词：唇形科挥发油 GC/MS 直观推导式演进特征投影法

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高效液相色谱法测定食物中的类胡萝卜素

色谱 2005年第1期23卷 57-62页

作者：卢红梅梁逸曾中南大学化学化工学院中药现代化研究中心湖南长沙410083

综述了用于食物中的类胡萝卜素、类胡萝卜素酯测定的高效液相色谱方法,介绍了样品提取处理方法、色谱分离条件及检测方法。引用文献85篇。

关键词：高效液相色谱法类胡萝卜素食物分析综述

Gain deeper insights into traditional chinese medicines using multidimensional chromatography combined with chemometric approaches

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chinese Herbal medicines 2024年第1期16卷 27-41页

作者： Xinyue Yang Pingping zeng Jin Wen Chuanlin Wang liangyuan Yao Min He Department of Pharmaceutical Engineering School of Chemical EngineeringXiangtan UniversityXiangtan 411105China Hunan Qianjin Xiangjiang Pharmaceutical Joint Stock Co. Ltd.Zhuzhou 412000China

Traditional chinese medicines(TCMs)possess a rich historical background,unique theoretical framework,remarkable therapeutic efficacy,and abundant ***,the {2. and internationalization of TCMs have faced significant obstacles due to their diverse ingredients and unknown *** gain deeper insights into the phytochemicals and ensure the quality control of TCMs,there is an urgent need to enhance analytical ***,two-dimensional(2.)chromatography,which incorporates two independent separation mechanisms,demonstrates superior separation capabilities compared to the traditional one-dimensional(1D)separation system when analyzing TCMs *** the past decade,new techniques have been continuously developed to gain actionable insights from complex *** review presents the recent advancements in the application of multidimensional chromatography for the quality evaluation of TCMs,encompassing 2.-gas chromatography(GC),2.-liquid chromatography(LC),as well as emerging three-dimensional(3D)-GC,3D-LC,and their associated data-processing *** studies highlight the promising potential of multidimensional chromatographic separation for future phytochemical ***,the increased separation capability has resulted in higher-order data sets and greater demands for data-processing *** that multidimensional chromatography is still a relatively nascent research field,further hardware enhancements and the implementation of chemometric methods are necessary to foster its robust development.

关键词： chemometrics multidimensional separation off-line two-dimensional liquid chromatography on-line two-dimensional liquid chromatography quality control traditional chinese medicines two-dimensional gas chromatography