核磁共振氢谱解析

2020/2/12UsingMnovatoProcess,AnalyzeandReportNMRandLC/GC/MSonYourDesktopChenPeng,PhDDirectorofBusinessDevelopment,US&ChinaMestrelabResearchSLSanDiego,CA(858)[e-mail]6.2March20112020/2/12UseMnovaNMRtoOpenandtransformyourNMRdataProcess,analyzeandreporta1HspectrumUseMnovaNMRPredictDesktoptoPredict1Hand13CandverifyyourstructureAssistyouassignpeaksUseMnovaMStoOpenyourLC/MSrawdataandbrowseMSandUVVerifyyourproposedstructuresContents**Onlythemostroutinelyusedfeaturesarecovered.Moreadvancedfeatures,aswellasMnovaDB(database),ASV(autostructureverification)andAssignpluginsarenotcoveredinthistutorial.NMRNMRPredictMSDBASVAssignMnova:AnintegratedsystemforanalyticalchemistryMnovaiscompatiblewithMac,WindowsandLinux2020/2/12MnovaNMRQuicklyprocessandanalyze1DNMR,andreportyourchemicalshiftsandJ-couplingsinjournalformatProcess,analyzeandassignmultiple2Dspectratogetherwith1D*Advancedtoolsforautomation,quantitation,reactionmonitoring,diffusion&relaxationstudies*MnovaNMRlicenserequired*Thosefeaturesarenotillustratedinthistutorial.SeeMnovaHelpContentsformoredetailsNMRNMRPredictMSDBASVAssignMnova:Anintegratedsystemforanalyticalchemistry2020/2/12ToopenandtransformyourNMRdataChooseFile|OpentoopenthefidfilefromtherawdataOrdraganfidfilefromWindowsExplorertoMnova*Mnovaautomaticallytransformstherawfileintofrequencydomain(includingWindowingfunction,Fouriertransform,phasecorrectionetc)***Youcandragmultiplefoldersthatcontainfid(orser)toMnovatoopenmultiplespectrasimultaneously.**Parametersfromtherawdataareusedforprocessing.YoucanvieworchangetheprocessingparametersbychoosingProcessing|ProcessingParameters.SeeHelpContentsProcessingBasicsformoredetailsDrag&drop2020/2/12Clickforphasecorrectionifpeaksarenotsymmetric*Clickforbaselinecorrectionifbaselineisnotzero*ClicktocalibratethechemicalshiftreferenceifthesolventorTMSpeakisnotattherightppm*Clickthearrownexttothetooliconforoptions.SeeHelpContentsProcessingBasicsformoredetailsTocorrectphase,baseline&reference2020/2/12Zoomin/Zoomout(orpressZ)*ZoomoutFullspectrum(orpressF)ManualZoomintodefinedppmrangePanspectrum(orpressP)**Expansion–click&dragtodrawaninset(orpressE)FittoHeight(orpressH)IncreaseIntensity(orrotatemousewheel)DecreaseIntensity(orrotatemousewheel)CrosshairCursor(orpressC)formeasuringJ-couplingsCut(orpressX)tohidepartsofthespectrumTovisualizeyourspectrum*PressZseveraltimestotogglebetweenhorizontal/vertical/boxzoom**PressPseveraltimestotogglebetweenfree/horizontal/verticalpanningPressE,thenClickanddragtodefinetherangefortheinset2020/2/12ToanalyzeandreportmultipletsinH-1NMRMnovaprovidesseveralapproachestomultipletanalysisManual:click-and-dragtopickeachmultipletinteractivelySemi-auto:pickpeaksandintegratefirst,thendoautomultipletanalysisFullyautomaticmultipletanalysisIneithercaseyoucanrefinetheresultsinteractively,andreporttheminselectedjournalorpatentformats2020/2/12ToanalyzemultipletsmanuallyPressZandzoomintooneormoremultipletsPressJtoswitchtoManualMultipletmodeClickanddragtoincludepeaksforamultiplet*DoubleclickonthemultipletlabeltoopentheMultipletManagerPanel(seenextslide)ChooseView|FullViewtoshowtheFullViewwindowifyouwant(seenextslide)Clickanddragtodefinetherangeandpeakpickingthresholdforthedoublet*Mnova6.1orolder:Youcanonlydefinetherangebutnotthethreshold.Theautomaticpeakpickingthresholdisusedforpickingpeaks.2020/2/12Fullviewandzoom-inviewformultipletanalysisFullView:Thewholespectrumandzoom-inarea.Dragtheblueboxtomovetoothermultiplets.(ChooseView|FullViewtoopenit)Manualmultipletanalysis:PressJ,thenclickanddragtodefinetherangeandpeakpickingthresholdforamultiplet.MultipletManagershowsthepropertiesofthecurrentmultipletpicked.(Doubleclickonamultipletlabeltoopenit)Multipletlabel:Hoverthecursoronittoseepeaks.Usethebartosplitamultiplet…2020/2/12TorefinemultipletanalysisresultsHoverthecursoronthemultipletlabeltoshowthepeaksinthemultipletClick/dragthesmallredboxtosplitthemultipletatdesiredplaceYoucanalsoclick/dragthesmallgreenboxestochangetherangeofamultipletUsethesmallredboxtosplitamultipletUsethesmallgreenboxestochangetherangeofamultiplet2020/2/12TorefinemultipletanalysisresultsSelecttheAddMultipletPeaktoolClickSHIFTkeyoncetoswitchtofreepeakpickingmodeClickontheshoulderpeakataround3.09ppmClickheretopickthemissingshoulderpeak.Note:youmayneedtoclickSHIFTkeytoexittheautopeakpickingmodetopickit.2020/2/12TorefinemultipletanalysisresultsThenewpeakisaddedtomultipletCbecauseitfallsintherangeofmultipletCClickonthatpeakanddragittomultipletBItbelongstomultipletBnow,andthemultipletpatternsareauto.updatedDragthispeaktothelabelofmultipletB2020/2/12MultipletManagerUsetheMultipletManagertoinspectandchangethepropertiesofamultipletMovetothePrevious/NextmultipletDeletethecurrentmultipletAdd/DeletemultipletpeaksPropertiesofthecurrentmultipletNormalizedintegralandnuclidecountsChemicalshiftrangeofthemultipletThecurrent#ofprotonsincludedinthemultiplets.2020/2/12ToreportmultipletsClickMultipletAnalysis|Reporttoreporttheresultsinajournalformat:Tochangejournalformat:chooseView|Tables|M