XPSPEAK使用说明.docx

XPSPEAK使用说明.docx

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XPSPEAK使用说明

Using

XPSPEAK

Version4.1

November2000

ContentsPageNumber

XPSPeakFittingProgramforWIN95/98XPSPEAKVersion4.11

ProgramInstallation1

Introduction1

FirstVersion1

Version2.01

Version3.01

Version3.12

Version4.02

Version4.12

FutureVersions2

GeneralInformation（fromR.Kwok）3

UsingXPSPeak3

OverviewofProcessing3

Appearance4

OpeningFiles4

OpeningaKratos（*.des）textfile4

OpeningMultipleKratos（*.des）textfiles5

SavingFiles6

RegionParameters6

LoadingRegionParameters6

SavingParameters6

AvailableBackgrounds6

Averaging7

Shirley+LinearBackground7

Tougaard8

Adding/AdjustingtheBackground8

Adding/AdjustingPeaks9

PeakTypes:

p,dandf.10

PeakConstraints11

PeakParameters11

PeakFunction12

RegionShift13

Optimisation14

Print/Export15

Export15

ProgramOptions15

Compatibility16

FileI/O16

Limitations17

CautionsforPeakFitting17

SampleFiles:

17

gaas.xps17

Cu2p_bg.xps18

Kratos.des18

ASCII.prn18

OtherFiles18

XPSPeakFittingProgramforWIN95/98XPSPEAKVersion4.1

ProgramInstallation

XPSPeakisfreeware.PleaseaskRCSMSlabstaffforacopyofthezipped3.3MBfile,ifyouwouldlikeyourowncopy

UnziptheXPSPEA4.ZIPfileandrunSetup.exeinWin95orWin98.

Note:

Ihaven’tsuccessfullyinstalledXPSPEAKonWin95machinesunlesstheyhavebeenrunningWindows95c–CMH.

Introduction

RaymondKwok,theauthorofXPSPEAKhadspent>1000hoursonXPSpeakfittingwhenhewasagraduatestudent.Duringthattime,hedreamedofmanyfeaturesintheXPSpeakfittingsoftwarethatcouldhelpobtainmoreinformationfromtheXPSpeaksandreduceprocessingtime.

Mostoftheinformationinthisusersguidehascomedirectlyfromthereadme.docfile,automaticallyinstalledwithXPSPEAK4.1

FirstVersion

In1994,DrKwokwroteaprogramthatconvertedtheKratosXPSspectralfilestoASCIIdata.Oncethisprogramwasfinished,hefoundthattheprogramcouldbeeasilyconvertedtoapeakfittingprogram.Thenheaddedthedreamedfeaturesintotheprogram,e.g.

∙AbetterwaytolocateapointatanoisebaselinefortheShirleybackgroundcalculations

∙Combinethetwopeaksof2p3/2and2p1/2

∙FitdifferentXPSregionsatthesametime

Version2.0

AfterthefirstversionandVersion2.0,manypeopleemailedDrKwokandgaveadditionalsuggestions.Healsofoundotherfeaturesthatcouldbeputintotheprogram.

Version3.0

ThemajorchangeinVersion3.0istheadditionofNewton’sMethodforoptimisation

∙Newton’smethodcangreatlyreducetheoptimisationtimeformultipleregionpeakfitting.

Version3.1

1.Removedalltherun-timeerrorsthatwerereported

2.AShirley+Linearbackgroundwasadded

3.TheExporttoClipboardfunctionwasaddedasrequestedbyauser

∙Someotherminorgraphicalfeatureswereadded

Version4.0

Added:

4.Theasymmetricalpeakfunction.Seenotebelow

5.Threeadditionalfileformatsforimportingdata

∙Afewminoradjustments

TheadditionoftheAsymmetricalPeakFunctionrequiredthepeakfunctiontobechangedfromtheGaussian-LorentzianproductfunctiontotheGaussian-Lorentziansumfunction.CalculationoftheasymmetricalfunctionusingtheGaussian-Lorentzianproductfunctionwastoodifficulttoimplement.Thesoftwareofsomeinstrumentsusesthesumfunction,whileothersusetheproductfunction,sobothfunctionsareavailableinXPSPEAK.

SeePeakFunction,（Page12）fordetailsofhowtosetthisup.

Note:

Iftheselectionisthesumfunction,whentheuseropensa*.xpsfilethatwasoptimisedusingtheGaussian-Lorentzianproductfunction,youhavetore-optimisethespectrausingtheGaussian-Lorentziansumfunctionwithadifferent%Gaussian-Lorentzianvalue.

Version4.1

Version4.1hasonlytwochanges.

6.Inversion4.0,theprintedcharacterswereinverted,aproblemthatwasduetoVisualBasic.Afterabouthalfyear,apatchwasreceivedfromMicrosoft,andtheproblemwassolvedbysimplyrecompilingtheprogram

7.TheimportofmultipleregionVAMASfileformatwasadded

FutureVersions

Theauthorbelievestheprogramhassomeweaknessinthebackgroundsubtractionroutines.Extensiveliteratureexaminationwillberequiredinordertorevisethem.DrKwokintendstodothatforthenextversion.

GeneralInformation（fromR.Kwok）

ThisversionoftheprogramwaswritteninVisualBasic6.0anduses32bitprocesses.Thisisfreeware.Youmayaskforthesourceprogramifyoureallywantto.IhopethisprogramwillbeusefulforpeoplewithoutmodernXPSsoftware.IalsohopethatthenewfeaturesinthisprogramcanbeadoptedbytheXPSmanufacturersinthelaterversionsoftheirsoftware.

Ifyouhaveanyquestions/suggestions,pleasesendanemailtome.

RaymundW.M.Kwok

DepartmentofChemistry

TheChineseUniversityofHongKong

Shatin,HongKong

Tel:

（852）-2609-6261

Fax:

（852）-2603-5057

email:

rmkwok@cuhk.edu.hk

Iwouldliketothankthecommentsandsuggestionsfrommanypeople.ForthecompletionofVersion4.0,IwouldliketothinkDr.BernardJ.FlinnfortheroutineofreadingLeyboldasciiformat,Prof.IgorBelloandKelvinDickinsonforprovidingmetheVAMASfilesVGsystems,andmygraduatestudentsfortestingtheprogram.IhopeIwilladdotherfeaturesintotheprograminthenearfuture.

RKwok.

UsingXPSPeak

OverviewofProcessing

8.OpenRequiredFiles

SeeOpeningFiles（Page4）

9.Makesurebackgroundisthere/suitable

SeeAdding/AdjustingtheBackground,（Page8）

10.Add/adjustpeaksasnecessary

SeeAdding/AdjustingPeaks,（Page9）,andPeakParameters,（Page11）

11.Savefile

SeeSavingFiles,（Page6）

12.Exportifnecessary

SeePrint/Export,（Page15）

Appearance

XPSPEAKopenswithtwowindows,oneabovetheother,whichlooklikethis:

∙Thetopwindowopensanddisplaystheactivescan,addsoradjustsabackground,addspeaks,andloadsandsavesparameters.

∙Thelowerwindowallowspeakprocessingandre-openingandsavingdata

OpeningFiles

OpeningaKratos（*.des）textfile

13.Makesureyourdatafileshavebeenconvertedtotextfiles.SeethebackoftheVisionSoftwaremanualfordetailsofhowtodothis.Remember,fromtheoriginalexperimentfiles,eachregionofeachfilewillnowbeaseparatefile.

14.FromtheDatamenuoftheupperwindow,chooseImport（Kratos）

Choosedirectory

Doubleclickonthefileofinterest

ThespectraopenwithallpreviousprocessingINCLUDED

OpeningMultipleKratos（*.des）textfiles

∙Youcanopenupamaximumof10filestogether.

15.Openthefirstfileasabove

Opensinthefirstregion

（1）

16.IntheXPSPeakProcessing（lower）window,leftclickon2（secondregion）,whichmakesthisregionactive

17.OpenthesecondfileasinStep2,OpeningaKratos（*.des）textfile,（Page4）

Opensinthesecondregion

（2）

Youcanonlyhaveonedescriptionforallthefilesthatareopen.EditwithaclickintheDescriptionbox

18.Openfurtherfilesbyclickingonthenextavailableregionnumberthenfollowingtheabovestep.

Youcanonlyhaveonedescriptionforallthefilesthatareopen.EditwithaclickintheDescriptionbox

DescriptionBox

2

∙ToopenafilethathasalreadybeenprocessedandsavedusingXPSPEAK,clickontheOpenXPSbuttoninthelowerwindow.Choosedirectoryandfileasnormal

∙Theprogramcanstoreallthepeakinformationintoa*.XPSfileforlateruse.Seebelow.

SavingFiles

19.TosaveafileclickontheSaveXPSbuttoninthelowerwindow

20.ChooseDirectory

21.Typeinasuitablefilename

22.ClickOK

∙Everythingthatisopenwillbesavedinthisfile

∙Theprogramcanalsostore/readthepeakparameterfiles（*.RPA）sothatyoudonotneedtore-typealltheparametersagainforasimilarspectrum.

RegionParameters

RegionParametersaretheboundariesorlimitsyouhaveusedtosetupthebackgroundandpeaksforyourfiles.Thesevaluescanbesavedasafileofthetype*.rpa.

NotethattheseRegionParametersarecompletelydifferentfromthemathematicalparametersdescribedinPeakParameters,（Page11）

LoadingRegionParameters

23.FromtheParametersmenuintheupperwindow,clickonLoadRegionParameters

24.Choosedirectoryandfilename

25.ClickonOpenbutton

SavingParameters

26.FromtheParametersmenuintheXPSPeakFit（Upper）window,clickonSaveRegionParameters

27.Choosedirectoryandfilename

28.ClickontheSavebutton

AvailableBackgrounds

Thisprogramprovidesthebackgroundchoicesof

Shirley

Linear

Tougaard

Averaging

∙Averagingattheendpointsofthebackgroundcanreducethetimetofindapointatthemiddleofanoisybaseline

TheprogramincludesthechoicesofNone（1point）,3,5,7,and9pointaverage

Thiswillaveragetheintensitiesaroundthebindingenergyyouselect.

Shirley+LinearBackground

29.TheShirley+Linearbackgroundhasbeenaddedforslopingbackgrounds

The"Shirley+Linear"backgroundistheShirleybackgroundplusastraightlinewithstartingpointatthelowBEend-pointandwithaslopevalue

Iftheslopevalueiszero,theoriginalShirleycalculationisused

Iftheslopevalueispositive,thestraightlinehashighervaluesatthehighBEside,whichcanbeusedforspectrawithhigherbackgroundintensitiesatthehighBEside

Similarly,anegativeslopevaluecanbeusedforaspectrumwithlowerbackgroundintensitiesatthehighBEside

30.TheOptimizationbuttonmaybeusedwhentheShirleybackgroundishigheratsomepointthanthesignalintensities

TheprogramwillincreasetheslopevalueuntiltheShirleybackgroundisbelowthesignalintensities

Pleaseseetheexamplebelow-Cu2p_bg.xps-whichshowsbackgroundsubtractionusingtheShirleymethod（Thisspect