QualX - Software Ic

QUALX2.0, the updated version of QUALX, is a computer program able to identify crystal phase(s) by powder diffraction data (i.e., qualitative analysis). Skiptocontent QUALX2.0,theupdatedversionofQUALX,is acomputerprogramableto identifycrystal phase(s)bypowderdiffractiondata(i.e.,qualitativeanalysis). References: Altomare,A.;Cuocci,C.;Giacovazzo,C.;Moliterni,A.&Rizzi,R.,’QUALX:Acomputerprogramforqualitativeanalysisusingpowderdiffractiondata’(2008),J.Appl.Cryst.,41(4),815-817. Altomare,A.,Corriero,N.,Cuocci,C.,Falcicchio,A.,Moliterni,A.andRizzi,R.:‘QUALX2.0:aqualitativephaseanalysissoftwareusingthefreelyavailabledatabasePOW_COD’(2015).J.Appl.Cryst.48,598-603. QUALX2.0is basedonthetraditional search–matchapproachandis characterizedbyahighlevelofautomatismandauser-friendlygraphicinterface.Itcan:(a)perform theKα2stripping;(b)smooththeexperimentalpattern;(c)carryoutthe 2θ0shiftcorrection;(d) estimateandsubtractthebackground;(e)locatetheexperimentaldiffractionpeaks;(f)search forthedatabasesingle-phasepattern(s)bestmatching theexperimentalpowderdiffractiondata; (g)applysuitablerestraints(e.g.,onchemicalcompositionand/orsymmetryand/orcellparameters,….)inthesearch;(h)sortthelistofcandidatephasesaccordingtoasuitablefigureofmerit(FoM);(i)performasemi-quantitativeanalysis;(j)easilychangethedefaultchoicesandstrategiesbythegraphicinterface. QUALX2.0caninquirytwoalternativedatabases:1)PDF-2[ICDD(2003).ThePowderDiffractionFile.InternationalCenterforDiffractionData,NewtonSquare,Pennsylvania,USA]; 2)POW_COD,afreelyavailableSQLITEdatabaseconsistingofentrieswhosemaincrystallographicinformationisgeneratedfromtheCODdatabase[S.Grazulisetal.(2012).NucleicAcidsRes. 40(DatabaseIssue),D420–D427],acollectionofcrystalstructuresoforganic,inorganic,metal-organiccompoundsandminerals,excludingbiopolymers.AsubsetofPOW_CODdatabase,containingonlyinorganiccompounds,isalsoavailable(POW_COD_INOdatabase).   QualitativephaseresultsbyQUALX2.0queryingthePOW_CODdatabaseinanexampleofafive-phasemixture.   ThePOW_CODentryoftheSiliconstructureasvisualizedbyQUALX2.0.     QUALX2.0dialoguewindowincaseofrestraintsonchemicalcomposition.   Registereduserscanfreely downloadherethelatestversion ofQUALX2.0forWindowsand/orthePOW_CODdatabase.     EXPO&moreWorkshop 30September–3October2019 Login Usernameoremail Password RememberMe Alreadyhaveanaccount?SignIn» Don'thaveanaccount?SignupNow» Lostyourpassword? Thissiteusesthird-partycookies,sometimesincludingprofilingcookies,forstatisticalanalysisandtomeasuretheeffectivenessofinstitutionalcommunicationactivities.Ifyouwanttolearnmoreordenyconsent,consulttheprivacypolicy.ReadMoreBycontinuingtobrowsethesiteorbyclickingAcceptyouconsenttotheuseofcookies.Accept