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1、什么是DRS?Agilent解卷积报告软件（MSD-DRS）是一个对目标化合物进行分析的应用软件，它将从AgiIentGCZMSD化学工作站、NIST自动化质谱解卷积和识别软件（AMDIS_32）及NIST2002质谱检索程序（NIST02）所获得的结果合并成一个易读的报告。DRS（Agilent部件号G1716AA）专用于农药残留分析，包括一个含有567种化合物的质谱库。在自建谱库的基础上，用户还可以将此软件用于其它行业，例如毒物学、食品安全、PCB分析、滥用药物检测、香料、法医、挥发物及更多领域。优点1 显著节约时间（成本）O自动且快速，每个样品仅花费一分钟（处理时间）O对复杂基质，解卷积
2、运行良好 更好的准确性O比其他方法更彻底O可找到MSD化学工作站或分析工作者未发现的其他口标组份 易于使用o一次运行就能进行筛选和定量o不必学习使用解卷枳软件什么是解卷积？按照Nistamdis的解释：“此术语从广义上指用于从豆杂背景当中中提取一个信号。噪音处理、基线漂移的修正和共流出谱峰当中单个化合物的识别都是解卷积过程的一部分。”可使用以下简化图表解释解卷积：TIC&SpectrumDeconvolutedpeaksandspectra解卷积报告软件（DRS）如何工作？点击MSD化学工作站增强模式数据分析中谱图菜单里的四个下拉选项中的一个，即可运行MSD-DRSo还可对其进行设置以在数据采
3、集后或以数据再处理模式自动运行。根据样品复杂程度和计算机性能，典型的总处理时间为一分钟：1 .MSD化学工作站通过枳分提取离子和比较检测的离子比率与已知比率来确定目标组份。最多有3个离子比率可用于确认。目标组份没有被积分则不能被找到。复杂的基质影响离子比率，这能造成许多假阳性和/或者假阴性结果质谱。己找到的目标组份保存在表格中，便于以后使用。2 .AMDIS解卷积化学工作站传递过来的数据文件。这些被净化的图谱（在AMDIS中称作“组份”）与用户构建的谱库进行比较。（谱库转换和添加组份的详细步骤包含在“用户信息”一节中。）这种比较使用质谱图（而不只是三个离子比率）且与保留时间（RT）无关。“净化
4、”后的质谱图不包含基质干扰。然而，6890/5973系统可锁定保留时间（RTL）,在谱图识别后，AMDIS_32可接受或拒绝基于锁定保留时间的时间窗口内的峰。已识别的口标组份可保存在表格中便于以后使用，并且还要发送至NIST02c3 .根据NIST145,000种化合物的主质谱库，NIST02检索由AMDIS_32所传递过来的所有谱图。这也是全谱检索，但是现在是根据其他质谱库，而不是根据AMDIS,32所使用的质谱库。4 .最终生成报告合并了上述三种方法的结果。对结果进行比较并分类。打印的报告可与“html”格式文件一起生成。下图说明了解卷积报告软件（DRS）在一分钟左右的时间内将一个超过37
5、0个峰的复杂总离子色谱图（TlC）处理成一个易读报告的过程。370peakswerefoundbyChemStation!I3Dcxument-MicrowftInternetLMpIorerprovidedbyAgrientTechcoloqies*Inc.K2JJrtedtewFIHAOlmSPtHACH.htmRalh4*MSDOeconvolirtionReportSampleName：4IMJpbISTDs.25IILPFVDIFilo:C5MSDChcmBATASPINACH.DDteTime:01:53:22PMTuesday.Mar232004MilentAwsNlSTRT.C
6、as#CemPoUndNameChetriSiafiionAmount(ng)MatchR.T.DifguReverseValchHit18X4584742ArbX件HhMM0roe139212396690057BisphenolA117991124喊72559PpQDEIl2577127.92851036Piperonylbutode783II11M2294129.672117817Bs(2ethyl-exyl)phthalate19任.331.420S264553tPeimethnnI12774531.61652645531PeimethrinI除15.591/13.71810/ThnNI
7、STlibfcy*gM4rrh370peakswerefoundbyChemStation!I3Dcxument-MicrowftInternetLMpIorerprovidedbyAgrientTechcoloqies*Inc.K2JJrtedtewFIHAOlmSPtHACH.htmRalh4*MSDOeconvolirtionReportSampleName：4IMJpbISTDs.25IILPFVDIFilo:C5MSDChcmBATASPINACH.DDteTime:01:53:22PMTuesday.Mar232004MilentAwsNlSTRT.Cas#CemPoUndName
8、ChetriSiafiionAmount(ng)MatchR.T.DifguReverseValchHit18X4584742ArbX件HhMM0roe139212396690057BisphenolA117991124喊72559PpQDEIl2577127.92851036Piperonylbutode783II11M2294129.672117817Bs(2ethyl-exyl)phthalate19任.331.420S264553tPeimethnnI12774531.61652645531PeimethrinI除15.591/13.71810/ThnNISTlibfcy*gM4rrh
9、dforth。C)InPanCfIbthatWdfRfoundinth除ANPISUrgetlibrary.ResultsfromAgilentChemStation.AMDisdeconvoIutedspectraAmountwascalculatedusinganaverageresponsefactorforall567cimpounds.searchedagainsttargetlibrary.UsingRTLactualretentiontimeisusedasaqualifierforkeepingordiscardingahit.ALLAMDISCfeconvolutedhits
10、aresearchedagainsttheNIST02MassSpectralLibraryforfurtherconfirmation.系统要求要成功安装和使用MSD-DRS,必须在安装MSD-DRS前正确地安装以下每个软件: G1701DAMSD生产化学工作站（版本D.01.00SP1或更高版本，增强模式配置） AMDIS_32（版本2或更高版本） NIST02（版本2或更高版本HelpingAnalystsIdentifyPesticidesinComplexExtractsSincethe1940s,pesticideshavehelpedfarmersimprovecropyield
11、sandalleviatefoodshortages.However,thosebenefitsaretemperedbytherisksofusinginherentlydangerouschemicalsinandaroundthefoodchain.Mostpesticidescanbetoxic,somemaycausecancer,andmanyareknownorsuspectedendocrinedisruptors,aclassofchemicalsthatcaninterferewithnormalhormonalprocessesinhumansandanimals.Inm
12、anycountries,publicconcernaboutpotentialhealthriskshasledtoclosermonitoringandtighterregulationofpesticidelevelsnotjustinfoodproductsbutalsoinwater,soilandeventheair.Thegrowthofinternationaltradeinfoodhasexpandedthelistofcompoundsthatmanynationsmonitorandtherearecurrentlyover700pesticidesonregulator
13、ywatchlistsaroundtheworld.Thesheernumberofcompoundsmakesitdifficultforanalyststodetectthepresenceofprohibitedpesticidesandmeasuretheallowablelevelsoflegalpesticides.Theirworkismademoredifficultbythefactthatextractsoffoodorenvironmentalsamplesareoftenverydirty,containingco-extractedcompoundsthatinter
14、ferewithtracepesticideanalysis.AcceleratingthescreeningprocessManylabsfirstanalyzesamplesusingagaschromatograph(GC)withelement-selectivedetectors,tentativelyidentifyingpesticidesbytheirretentiontimesanddetectorresponse.However,mostlabslookforonly100to200compoundsandanypesticidesthatarenotonalabstarg
15、etlistareusuallymissed.Followingscreening,samplescontainingpesticidesthatexceedregulatedlevelsarefurtheranalyzedforconfirmationonaGCequippedwithamassselectivedetector(MSD).UntilAgilentTechnologiesintroducedretentiontimeIOCkinQ(RTL)1retentiontimeswouldvaryfrominstrumenttoinstrumentorcolumntocolumn,ev
16、enwhenusingthesamemethod.Agilentsinnovationmadepesticideidentificationeasierandmoreaccurate,buttheresultingdatastillrequiredalotoftediousreviewbyaskilledchemist.Tohelpanalystsovercometheseproblems,Agilenthasdevelopedacomprehensivescreeningtoolthatspeeds,simplifiesandautomatestheidentificationofpesti
17、cidesandothercompounds.BasedontheAcIiIent689ONGC/MSDsystem,Agilentsdeconvolutionreportingsoftware(DRS)improvesboththeaccuracyandspeedofpesticideanalysis.TheDRStakesfulladvantageofretentiontimelockingandAgilentsRTLmassspectralpesticidelibrary.Thelibrarycontainslockedretentiontimesformorethan560compou
18、nds,includingpesticidesandsuspectedendocrinedisruptors.Analystscanalsoaddcompoundstothelibrary.CombiningresultsinonereportAvailableasanadd-ontotheAgilentMSDProductivityChemStationsoftware,theDRSusesthreesynergisticapproachestopeakdetectionandcombinesthemintooneeasy-to-readreport.Threesoftwarepackage
19、sperformcomplementaryanalysesofthedata: TheAgilentGC/MSDChemStationsoftwarewithRTLandtheRTLmassspectralpesticidelibrary,whichidentifyandquantitatepesticidesonthebasisoftheirlockedretentiontimeandfourtargetions. TheAutomatedMass-spectralDeconvolutionandIdentificationSoftware(AMDIS_32)fromtheUSNationa
20、lInstituteofScienceandTechnology(NIST),whichsearchestheAgilentRTLpesticidelibraryusingthefullsetofdeconvolutedspectra.Thelockedretentiontimesareusedasaqualifierforidentification. TheNIST2002MassSpectralSearchProgram,whichsearchesNISTsentire1471000-compoundmassspectrallibrary(NIST02)usingthefulldecon
21、volutedspectra.Bycombiningtheresultsfromtheseapproaches,thesystemcanscreenforall567compoundsintheRTLpesticidelibraryandquantifytargetcompoundsinasingleGC/MSrun.Whatsmore,thedeconvolutionprocesscanfindpesticidesthatarebeingmaskedbyinterferencesinthemassspectra.Withtheabilitytohandlemoresamplesinlesst
22、imeandwithgreatercertaintypesticideanalystswillbebetterequippedtokeeppacewithnew-generationpesticidesandtheincreasinglytoughregulationsthatprotectpeople,animalsandthefoodsupply.Deconvolution provides better matches from themass spectral library and positive identification ofpesticides that would oth
23、erwise be missed.FormoreinformationTolearnmoreaboutAgilentsolutionsforpesticideanalysis,pleaseseethePeStiCideSCreeninasectionoforwebsiteanddownloadourDeStiCideSOlUtionSbrochure.ForadditionalinformationabouttheseandotherAgilentlifesciencesproductsandresources,pleasevisittheLifeSCienCeS/ChemicalAnaIVSiSmainpage.
