ChemPattern

1.国际文章ChemPattern™谱蕴™先进化学计量学系统解决方案软件JournalofSeparationScienceJSepSci.2015Feb;38(3):511-22.doi:10.1002/jssc.201400971.Epub2015Jan7.Globalchemicalprofilingbasedqualityevaluationapproachofrhubarbusingultraperformanceliquidchromatographywithtandemquadrupoletime-of-flightmassspectrometry.ZhangL1,LiuH,QinL,ZhangZ,WangQ,ZhangQ,LuZ,WeiS,GaoX,TuP.Authorinformation1SchoolofChineseMateriaMedica,BeijingUniversityofChineseMedicine,Beijing,P.R.China;ScienceExperimentCenterforTraditionalChineseMedicine,BeijingUniversityofChineseMedicine,Beijing,P.R.China.AbstractAglobalchemicalprofilingbasedqualityevaluationapproachusingultraperformanceliquidchromatographywithtandemquadrupoletime-of-flightmassspectrometrywasdevelopedforthequalityevaluationofthreerhubarbspecies,includingRheumpalmatumL.,RheumtanguticumMaxim.exBalf.,andRheumofficinaleBaill.Consideringthatcomprehensivedetectionofchemicalcomponentsiscrucialfortheglobalprofile,asystemiccolumnperformanceevaluationmethodwasdeveloped.Basedonthis,aCortecscolumnwasusedtoacquirethechemicalprofile,andChempatternsoftwarewasemployedtoconductsimilarityevaluationandhierarchicalclusteranalysis.TheresultsshowedR.tanguticumcouldbedifferentiatedfromR.palmatumandR.officinaleatthesimilarityvalue0.65,butR.palmatumandR.officinalecouldnotbedistinguishedeffectively.Therefore,acommonpatternbasedonthreerhubarbspecieswasdevelopedtoconductthequalityevaluation,andthesimilarityvalue0.50wassetasanappropriatethresholdtocontrolthequalityofrhubarb.Atotalof88commonpeakswereidentifiedbytheiraccuratemassandfragmentation,andpartiallyverifiedbyreferencestandards.Throughtheverification,thenewlydevelopedmethodcouldbesuccessfullyusedforevaluatingtheholisticqualityofrhubarb.Itwouldprovideareferenceforthequalitycontrolofotherherbalmedicines.©2014WILEY-VCHVerlagGmbH&Co.KGaA,Weinheim.KEYWORDS:Columnperformanceevaluation;Globalchemicalprofiling;Hierarchicalclusteranalysis;Rhubarb;Similarityevaluation2.国内文章ChemPattern™谱蕴™先进化学计量学系统解决方案软件《药物分析杂志》2014年03期5种升麻中有机酸、色原酮和三萜皂苷的薄层色谱指纹图谱分析肖宏华孙磊金红宇马双成【摘要】：目的:建立5种升麻的薄层色谱指纹图谱,并进行化学计量学分析。方法:样品经甲醇超声提取,点样于硅胶G预制板上,以三氯甲烷-甲醇-水(13∶7∶2)10℃以下放置的下层溶液为展开剂展开,于紫外光灯(365nm)下检视并成像,再喷以茴香醛试液,于105℃加热至条斑清晰,置紫外光灯(365nm)下检视并成像。图像经ChemPattern软件转换成数码轮廓图并生成共有模式后,进行相似度、二维聚类和主成分分析。使用升麻素、升麻苷、升麻亭、阿魏酸等6种对照品和QTofMS进行成分识别。结果:紫外光灯(365nm)下,升麻色谱可见9个明显的淡蓝色条斑,显色后再置紫外光灯(365nm)下,可见16个不同颜色的条斑,正品与非正品区别明显,3种正品的指纹图谱较为接近。结论:薄层色谱指纹图谱分析法适用于升麻的快速鉴别和质量控制。【作者单位】：北京市朝阳区药品检验所;中国食品药品检定研究院;【关键词】：升麻薄层色谱指纹图谱四极杆飞行时间串联质谱色原酮三萜皂苷数码轮廓图中药材快速鉴别二维聚类分析【分类号】：R2843.国内文章ChemPattern™谱蕴™先进化学计量学系统解决方案软件三七伤药片超高效液相色谱特征图谱的研究UPLCfingerprintanalysisofSanqishangyaotablets作者(英文)：HUXiao-ru1YANGMei-li2SUNLei1WANGMing-juan1LIAi-hua3DAIZhong1MAShuang-cheng1单位：1.中国食品药品检定研究院北京1000502.保定市药品检验所保定0710513.沈阳格林制药有限公司沈阳110164单位(英文)：1.NationalInstitutesforFoodandDrugControlBeijing100050China2.BaodingInstituteforFoodandDrugControlBaoding071051China3.ShenyangGreenPharmaceuticalCo.Ltd.Shenyang110164China关键词：三七伤药片UPLC特征图谱主成分分析羟基红花黄色素A芍药苷新北美圣草苷柚皮苷关键词(英文)：SanqishangyaotabletsUPLCcharacteristicchromatogramprincipalcomponentsanalysishydroxysaffloryellowApaeoniflorinneoeriocitrinnaringin分类号：R917出版年·卷·期（页码）：2014·34·第10期（1755-1762）DOI:0-----摘要：-----目的:建立三七伤药片的UPLC特征图谱,为三七伤药片的质量评价提供参考。方法:采用UPLC法建立特征图谱,通过液质联用对特征峰进行指认。采用ACQUITYUPLCBEHC18(50mm×2.1mm,1.7μm)色谱柱,以乙腈(A)-0.1%甲酸溶液(B)为流动相进行梯度洗脱(0~10min,4%A→12%A;10~22min,12%A→16%A;22~35min,16%A→25%A),流速0.2mL·min-1,检测波长230nm,柱温40℃;并采用电喷雾离子源进行正/负离子模式同时扫描,对特征峰进行指认。采用ChempatternTM软件将三七伤药片的特征图谱生成共有模式,并进行PCA统计分析,以各主要色谱峰的保留时间和峰面积为变量得到Score图和Loading图。结果:以柚皮苷峰为参照物峰建立三七伤药片UPLC特征图谱,确定了8个共有特征峰,并指认了新北美圣草苷、芍药苷、羟基红花黄色素A和柚皮苷4个特征峰。采用主成分分析(PCA)对特征图谱数据进行分析,结果表明不同样品化学成分存在差异,其中柚皮苷、新北美圣草苷和芍药苷的差异较大。结论:建立的UPLC特征图谱方法具有较好的稳定性和重现性,能为三七伤药片的质量控制提供参考。-----英文摘要：-----Objective:ToestablishaUPLCchromatographicfingerprintanalysismethodofSanqishangyaotablets.Methods:ThecharacteristicfingerprintwasperformedbyHPLCandcharacteristicpeakswereidentifiedbyLC-MS.ThesampleswereseparatedontheACQUITYUPLCBEH-C18column(50mm×2.1mm,1.7μm),andelutedwithagradientelution(0-10min,4%A→12%A;10-22min,12%A→16%A;22-35min,16%A→25%A)ofacetonitrileasthemobilephaseAandthesolutioncontaining0.1%formicacidasthemobilephaseBataflowrateof0.2mL·min-1.Thedetectionwavelengthwas230nmandthecolumntemperaturewas40℃.AccordingtothechempatternTMadvancedchemometricssolution,acommonpatternwasbuiltandstatisticallyanalyzedbyprincipalcomponentsanalysis(PCA).TheScoreplotandtheLoadingplotwereobtainedwiththeretentiontimeandthepeakareaforeachmainchromatographicpeakasthevariable.Fourcharacteristicpeaksinthefingerprintswereidentifiedwithapplyingelectrosprayionization(ESI)sourceinthepositive/negativeionmode.Results:ThecharacteristicfingerprintofSanqishangyaotabletswasestablishedwithnaringinasthereferencepeak.FourcharacteristicpeakswereidentifiedashydroxysaffloryellowA,neoeriocitrin,naringin,paeoniflorin.Eightco-possessingpeaksweredesignatedascharacteristiccommonpeaks.ThePCAshowedthechemicalcompositionsinthe27sampleswereobviouslydifferent.Themaindifferenceofthechemicalcompositionswasthecontentofneoeriocitrin,naringinandpaeoniflorin.Co