Software Crystal Impact Match! - Tennessine - Instrumentação ...

Match! is an easy-to-use software for phase identification from powder diffraction data. It compares the diffraction ... Sietronics XRD scan data (*.cpi). SoftwareCrystalImpactMatch! SoftwareCrystalImpactMatch! Modelo:Match! Disponibilidade:InStock Cliqueaquie NósdaTennessine,teremosoprazerdelheatender. Descrição Match!isaneasy-to-usesoftwareforphaseidentificationfrompowderdiffractiondata.Itcomparesthediffractionpatternofyoursampletoadatabasecontainingreferencepatternsinordertoidentifythephaseswhicharepresent.Additionalknowledgeaboutthesamplelikeknownphases,elementsordensitycanbeappliedeasily.Inadditiontothisqualitativeanalysis,aquantitativeanalysis(usingRietveldrefinement)canbeperformedaswell.YoucaneasilysetupandrunRietveldrefinementsfromwithinMatch!,withtheactualcalculationsbeingperformedautomatically,usingthewell-knownprogramFullProf(byJ.Rodriguez-Carvajal)inthebackground.Match!providesagentleintroductionintoRietveldrefinement,fromfullyautomaticoperationtothe"Expert"mode.ThesoftwarerunsnativelyonWindows,macOSandLinux.Asreferencedatabase,youcanapplytheincludedfree-of-chargeCODdatabase,useanyICDDPDFproduct,and/orcreateauserdatabasebasedonyourowndiffractionpatterns.Theuserdatabasepatternscanbeeditedmanually,importedfrompeakfiles,calculatedfromcrystalstructuredata(e.g.CIFfiles),orimportedfromyourcolleague'suserdatabase.Mostprominentfunctionsandfeatures:Rietveldrefinement(usingFullProf)Match!providesagentleintroductionintoRietveldrefinement,fromfullyautomaticoperationtothe"Expert"mode.Withjusttwomouseclicks,youcaneasilytransferyourdata(diffractionpatternandcrystalstructures)totheFullProfsoftwareandrunaRietveldrefinement.Indexing(unitcelldetermination;(usingTreororDicvol)Indexingisamandatorystepincrystalstructuresolutionfrompowderdiffractiondata,e.g.usingoursoftwarepackage“Endeavour”.Knowingtheunitcellcanalsobeveryusefulinphaseidentification,consideringthatcellparameterscanbeusedasrestraints.Quitealotofindexingprogramsareavailabletoday;Match!canusetwoofthemostprominent:Treor90andDicvol06.Structuresolutionfrompowder(usingEndeavour)Indexingisamandatorystepincrystalstructuresolutionfrompowderdiffractiondata,e.g.usingoursoftwarepackage“Endeavour”.Knowingtheunitcellcanalsobeveryusefulinphaseidentification,consideringthatcellparameterscanbeusedasrestraints.Quitealotofindexingprogramsareavailabletoday;Match!canusetwoofthemostprominent:Treor90andDicvol06.RunsonMac,LinuxandofcourseWindowsNomatterwhichoneoftheseoperatingsystemsyouprefer,Match!willrunonit.Ofcourse,youcanusedocumentfilescreatedwithMatch!ononeplatformonanyotherplatformaswell.DisplayandcomparemultiplediffractionpatternsAdditionalexperimentalpatternscannowbeimportedanddisplayedontopofeachother,sothatyoucancomparethemtothemainexperimentalpattern.Directlyviewspecificphases/entriesYoualreadyknowthatacertainphaseispresentinthesample,oryouwouldliketocheckhowsomecompoundcomparestotheexperimentaldiffractionpattern?That'sprettyeasywiththenewversion!InstantusageofadditionalinformationAdditionalinformationaboutthesamplelikeelementsthatmaybeormustnotbepresent,thedensityetc.cannowbeappliedmucheasierthaninthepreviousversion.SavingofselectioncriteriaOnceyouhaveenteredasetofselectioncriteria(e.g.elements,densityetc.)thatbestsuitsyourrequirements,youcansaveitusinganappropriatename,andrecallitlateronwithjusttwomouseclicks.ComfortabledefinitionofbackgroundSimplyinsert,shiftordeletecontrolpointsintheautomaticallycalculatedbackgroundcurveusingthemouse,inordertopreciselydefinethebackgroundwithregardtotherawdata.ImprovedzoomingfacilitiesZoomnowalsoimplieszoomingontheintensity(andnotonlyon2theta)axis.Inaddition,youcannowsimplyusethemousepointerandwheeltozoomintotheareaofinterest.Ofcourse,itisalsopossibletozoomtoanexactlydefinedarea(2theta/intensity).BatchProcessingandAutomaticsYouareabeginneroranexpertuser?Asyoulikeit:Simplyadjustyourskilllevel,inordertoeithergiveyoufullcontrolateachsinglestep,letMatch!runthecompletephaseidentificationautomatically,oranythinginbetween.CrystallitesizeestimationOnceyouhaveachievedagoodfitofthepeakdatatotheexperimentalprofile,youcanletMatch!calculatecrystallitesizevaluesbasedonthepeak'sFWHMvalues,usingtheScherrerformula.ManualEntriesWhilematchlistentries(i.e.entries/phasesthathavebeendecidedonasbeingpresentinthesample)normallycorrespondtoentriesinthecurrentreferencedatabase,itisalsopossibletoaddso-called"manualentries"(orphases)directlyfromscratch,e.g.byimportingcrystalstructuredataorenteringthemmanually.Itisevenpossibletoenteronlypartialcrystalstructuredatasets(e.g.containingonlyunitcellparametersbutnospacegrouporatomiccoordinates).FastsingleandmultiplephaseidentificationfrompowderdiffractiondataQualitativeaswellasquantitativeanalysis(RIR,Toraya,Rietveld,DOC,internalstandard)RunsonWindows,macOSandLinuxUsefree-of-chargereferencepatternscalculatedfromtheCOD(incl.I/Ic),anyICDDPDFdatabase,anyoldICSD/Retrieveversion(released1993-2002;validlicencerequired)and/oryourowndiffractiondata(orpatternscalculatedfromcrystalstructuredata(e.g.CIFfiles))inphaseidentificationPerformRietveldrefinementcalculations,e.g.forquantitativeanalysis,usingthewell-knownFullProfinthebackgroundFlexiblehandlingofreferencedatabases(incl.userdatabases);youcaneasilyswitchbetweendifferentreferencedatabaseswithoutthenecessitytoperformanewdatabaseindexationCreatereferencedatabasesforX-rayandneutrondiffractione.g.fromcif-filesComfortableuserdatabasemanagerforeasymaintenanceofuserdata(add/import/edit/delete/sortentries)PowerfulCIF-andICSD/Retrieveimport,incl.calculationofpowderpattern,I/IcanddensityAtomiccoordinatesavailablee.g.intheICSD,theICDDPDF-4+orfree-of-chargereferencedataaredisplayedinthedatasheetsandincludedintheCIF-orTextfile-exports(e.g.forRietveldanalysis)DisplayingofMillerindices(hkl)indiffractionpatternsandentrydatasheetsFullyintegratedhandlingofyourowndiffractiondatawithPDFdata(search-match,retrieval,dataviewing)AutomaticresidualsearchingwithrespecttoidentifiedphasesAutomaticrawdataprocessing:α2-stripping,backgroundsubtraction,peaksearch,profilefitting,errorcorrectionα2-strippingisnotrequiredforpeaksearching,search-match,phaseidentificationetc.AutomaticoptimizationofpeaksearchingsensitivityFittingofall(orselected)peakparameterstoexp.profiledataComfortablemanualeditingofpeaks(add/shift/delete/fit)usingmouseorkeyboardSemi-quantitativeanalysis(ReferenceIntensityRatiomethod)Straight-forwardusageofadditionalknowledge(composition,PDFsubfiles,crystallographicdata,color,densityetc.)IntegrateddatabaseretrievalsystemandviewerforPDF,CODanduserdatabasesMultiplestepundo/redoUser-configurableautomaticoperationAutomaticd-valueshiftingduringsearch-matchprocess(optionally)Intensitycontributiontofigure-of-meritcanbereducedforpreferred-orientationcasesComfortablegraphicalandtabularcomparisonofpeakdataandcandidatepatternsUser-configurablereports(HTML,PDFortextfile)ViewingofcrystalstructuresinDiamond(WindowsversionofMatch!only)Onlineupdate(automaticormanual)Supporteddiffractiondatafileformats(automaticdetection):--ASCIIprofile(start,step,intensitiesor2columns)Bruker/Siemensrawdata(oldandnew)(*.raw)Bruker/SiemensDIFFRACATpeakdata(*.dif)DBWS(*.rfl,*.dat)DRON-3(stillexperimental)ENDEAVOURpeaklist(2columns:2theta/dintensity;*.dif)G670rawdata(*.gdf)GNRrawdata(formerlyItalStructures)(*.esg)Inelrawdata(*.dat)Jade/MDI/SCINTAGrawdata(*.mdi)JEOLASCIIExportrawdata(*.txt)PANalyticalXRDMLScanrawdata(*.xrdml)PANalytical/Philipspeakdata(*.udi)PANalytical/Philipsrawdata(*.rd,*.udf)Rigakurawdata(bothbinaryaswellastextfilescontaining'*'-keywords)SCINTAGrawdata(*.raw,*.rd)SeifertShimadzurawdata(*.raw)Siemens(*.uxd)SietronicsXRDscandata(*.cpi)Stoerawdata(*.raw)Stoepeakdata(*.pks)TXRDexporttextfiles(*.txt)XPowderrawdata(*.plv)XRDMLrawdata(*.xrdml)--PleasecontactCrystalImpactifthefileformatyouareusingisnotyetsupported!Systemrequirements(minimum)Windows-PersonalComputerwithMicrosoftWindowsXP,Vista,Windows7,Windows8orWindows10operatingsystem(32-or64-bit)-2.5GBofRAM-Harddiskwithminimum500MBoffreediskspace-Graphicsresolutionofatleast1024x768pixels(1280x800pixelsormorerecommended)-FullProfreleaseJanuary2018(orlater)requiredforRietveldrefinementmacOS-MacwithIntelprocessorandmacOS10.12"Sierra"operatingsystem(orlater)-2.5GBofRAM-Harddiskwithminimum500MBoffreediskspace-Graphicsresolutionofatleast1024x768pixels(1280x800pixelsormorerecommended)-FullProfreleaseMarch2018(orlater)requiredforRietveldrefinementLinux-PersonalComputerwithLinux(Intel64-bit),e.g.Ubuntu-2.5GBofRAM-Harddiskwithminimum500MBoffreediskspace-Graphicsresolutionofatleast1024x768pixels(1280x800pixelsormorerecommended)-FullProfreleaseFebruary2018(orlater)requiredforRietveldrefinement 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