Search-match Reference Databases| XRD Analysis Software

Search-match. Reference databases. Phase identification by X-ray diffraction means comparing unknown measured data with known reference data. Logicieldediffractiondesrayons X Search-match Referencedatabases PhaseidentificationbyX-raydiffractionmeanscomparingunknownmeasureddatawithknownreferencedata.Thisreferencedataisusuallytakenfromoneorseveraldatabases.Thecomparisonprocessisoftencalledsearch-matchaswell.Thequalityandthecontentsofthedifferentreferencedatabasesvaryconsiderably,dependingonthedataqualityandontheeditorialprocess.Generallyspeakingthereisarelationbetweenpriceandquality. Demanderundevis Demanderunedémonstration Contactcommercial Features Specifications Features MeasuredandcalculatedreferencedataMeasuredreferencepatternsoftenscorebetterforphaseidentification.Thedatasourceisarealpowderdiffractionmeasurementmadeonapure,carefullyselectedandcharacterizedmaterial.Thisispossibleevenwhenthecrystalstructureisunknown.Somedatabasescontaintheoriginalpowderscan(referencescan)nexttothestickpattern. Calculatedreferencepatternsalwayscomewithcrystalstructuredata,asrequiredforRietveldrefinementsorstructureanalysis.Thedatasourceisasinglecrystalexperimentmostofthetime.Thetheoreticalstickpatterniscalculatedfromthecrystalstructure,and,sometimes,optimizedforsearch-match.CommercialandfreereferencepatternsThereferencepatternsinthecommercialdatabaseshavegonethroughaprofoundeditorialprocesswithautomaticchecksondataqualityandconsistency.Theyhavequalitymarksandcrossreferencesattachedandtheyarereeditedfromtimetotime.TypicalexamplesarethePDF2(measureddata)andthePDF4+(measuredandcalculateddata)productsfromtheICDD. Afreereferencepatterniseitherjustameasurementofapurephaseusedforsearch-matchpurposes;oritiscalculatedfromaknown(single)crystalstructure.Thequalityisusuallynotdocumentedandoftenlotsofadditional(physicalandchemical)dataareabsent.Collectionsoffreemeasuredreferencepatternsareoftensmallandservededicatedpurposeslikeforinstancekidneystonecharacterization.CrystalstructureonlydatabasesThesedatabasescannotbeuseddirectlyforphaseidentification.TypicalexamplesarethecommercialICSDandthefreeCODcrystalstructuredatabases.TheyareusedforstandardlessphasequantificationswiththeRietveldmethod.Afree-of-chargealternativeisbasedontheCODcrystalstructuresandcanbedownloadedreadyforuse,fromtheCODwebpage.  Collectionsoffreecalculatedpatternscanbebig.Theirsizeonlydependsonthenumberofcrystalstructures.SpecialanduserreferencedatabasesThesedatabasesareoftensmallandcontainmeasuredpuresubstancesorevenphasemixtures.TheHighScoresoftwaresupportsanynumberofuser-definedreferencedatabasestobeusedeitheraloneorinanycombination.AnotherexampleofacommercialdatabaseforaspecificpurposeisMalvernPanalytical'sCanDI-X.Thissearch-matchdatabaseisbasedonmeasuredcontrolledsubstances,whichhavebeencharacterizedwithothermethods. Specifications ReferencedatabasesforphaseidentificationcanbeinstalledonallsupportedMicrosoftWindowsoperatingsystems.Thedatabasesizesvaryconsiderably,dependingonreleaseyearandondatabasecontents(withorwithoutstructuraldata,withorwithoutexperimentaldata,withmoreorlesschemicalandphysicalproperties).PANalyticalsupportstheyearlydatabasereleaseswithoutrequiringsoftwareupdates.DatabasesyoucannotdirectlyreadorconvertyourselfareissuedonceayearbyMalvernPanalytical(COD).Thefollowingsearch-matchreferencedatabasesaresupportedbytheHighScoresoftware.Theycanbeusedeitheraloneorincombination**:PDF-4+,yearlyreleasesbytheICDD:ca.350,000referencepatterns;250,000withatomiccoordinates;ca.8.0GBdiskspace(+2.0GBforoptimizedaccess*).PDF-2,yearlyreleasesbytheICDD:ca260,000referencepatterns;noatomiccoordinates(butlinksto150,000NISTandICSDpatterns);ca4.0GBdiskspace(+1.0GBforoptimizedaccess*)PDF-4/Organics,yearlyreleasesbytheICDD:ca.500.000referencepatterns;50,000withatomiccoordinates;ca20GBdiskspace(+3.0GBforoptimizedaccess*).PDF-4/Minerals,yearlyreleasesbytheICDD:ca.45,000referencepatterns;30,000withatomiccoordinates;ca.2.0GBdiskspace(+1.0GBforoptimizedaccess*).FreeCrystallographicOpenDatabase,yearlyconversionsfromMalvernPanalyticalontheCODwebsite:>300,000referencepatterns;>300,000withatomiccoordinates;availableintwozippeddownloads,ca.4.0GBdiskspace**.Anynumberofuserreferencedatatabases,eithercreatedinHighScorefromexperimentalpeaklistsorwiththePlusoptionfromavailablestructuredatainCIFformat.ThefollowingcrystalstructuredatabasesareonlysupportedbythePlusoptionforHighScore:ICSD,inorganiccrystalstructuresdatabasefromFIZinKarlsruhe,Germany,3GBdiskspaceCOD,freecrystalstructuredatabaseasacollectionofCIFfiles,ca.18GB.(Note:Thesedatabasescontainonlycrystalstructuredataandnoreferencepatterns;theyareNOTsuitableforsearch-matchpurposes!)*DuetothelicenseconstructiontheoriginalICDDdatabasesmustbekeptinstalledintheirunconvertedformat,nexttotheconvertedformatwhichenablesamuchfasteraccessfromHighScore.Thisrequiressomeadditionalspaceontheharddisk.**ICDDdoesnotallowtheuseoftheirdatabaseproductsincombinationwiththeCODdatabase. 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