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UNIFIT 2019

UNIFIT 2019. The improved Spectrum Processing, Analysis and Presentation Software for XPS, AES, XAS and RAMAN Spectroscopy or How to actually use Unifit. Leipzig, 21.03.2019 Paula Huth. Program features → Content. Presettings Import Modification Fitting Evaluation.

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UNIFIT 2019

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  1. UNIFIT 2019 The improved Spectrum Processing, Analysis and Presentation Software for XPS, AES, XAS and RAMAN SpectroscopyorHow to actually use Unifit • Leipzig, 21.03.2019 • Paula Huth

  2. Programfeatures → Content • Presettings • Import • Modification • Fitting • Evaluation • Presentation / Design • Information • Databases • Export • XAS / AES / RAMAN Analysis New in UNIFIT 2019 Whatisnew in UNIFIT 2019?

  3. 1. Presettings • maximumof 75600 processablewindows • windowtypes • standardwindow • 3D plots (waterfallandcolorprofile) • XY 3D plots (waterfall, colorprofileandcombined) • parameterplots • Wagnerplots • optimizationofthemainmemory in usebysettingprogramparameters • optimizationoftheuser interface (desktop) byhidingstandardwindows

  4. 1. Presettings – Setting ofprogram Parameters path: Preferences → Setting of Programme Parameters

  5. 1. PresettingS – Hidestandardwindows automatic New in UNIFIT 2019 manuallyhiddenwindows will not beshown after reloadingtheproject manual path: Windows → Hide/Show Standard Windows / (manual)

  6. XPS 2. Import XAS • datafileinformationdepending on fileformat • eachfileformatneedsitsowninputroutine • UNIFIT 2019 offers a hugevarietyofinputroutinesforcommonandspecialfileformats In UNIFIT 2019 importingimagesispossible. If an imagewindowisactivated, processingtoolsaredeactivated. AES RAMAN path: File → Open Spectra → XPS/XAS/AES/RAMAN File → Open Image…

  7. 2. Import – selectspectra Pleasenote ‚Select spectra‘ and ‚Hide/Show Spectra‘ isnotthe same feature: Selected spectraareloaded, but mightbehidden. path: File → Select Spectra(in ordertoselect additional spectralater on)

  8. New in UNIFIT 2019 2. Import – Batch LoadingofmeasurementdaTa • file names: combination of a basic name and a batch parameter (number with maximum five digits) ! • supported data formats: • XPS: PHI spe-format (*.spe), VAMAS vms-format (*.vms), Scienta txt-format (Sum of Slices) (*.txt) • RAMAN: Wave Number increasing/decreasing (*.csv, *.txt, *.dat) • names of loaded regions → combination of region names and the batch names of the files BTO(001)_01.vms BTO(001)_02.vms path: File → Open Spectra

  9. 3. modification • Edit Parameters Standard Windows • Reduction / Expansion • Differentiation / Integration • Smoothing / Spike Correction / Mirror on x-axis • Normalization • Spectrum Manipulation (Energy Shift / Correct Intensity) • Spectrum Operation (Addition / Subtraction / Multiplication / Division) • Calculate / Subtract Background • Subtract Satellite • Charge Correction • Correction with IERF

  10. 3. modification – Edit (Acquisition) Parameters of Standard Windows path: Annotation/Design → Edit Parameters Standard Windows

  11. 3. Modification – Edit (Acquisition) Parameters of Standard Windows x position path: Annotation/Design → Edit Parameters Standard Windows

  12. example: Ba 3dfromthin BTO layer on STO 3. modification – Reduction / expansion widerange spectra Reduction shortrangespectra Expansion path: Modify → Reduction/Expansion or

  13. example: Ba 3dfromthin BTO layer on STO 3. modification – Differentiation / Integration original Differentiation Integration path: Modify → Differentiation/Integration

  14. example: Fe 3pfromthin ZnFe2O4and Fe3O4layer 3. modification – Addition / Subtraction (Multiplcationanddivision also possible) Spectrum 1 ZnFe2O4 Spectrum 2 Fe3O4 Addition (anddivisionby 2) Subtraction path: Modify → Spectrum Operation → Addition/Subtraction

  15. example: Fe 3pfromthin Fe3O4layer 3. modification – Background subtraction beforesubtracting a linear background beforesubtracting a Shirley background aftersubtracting a Shirley background aftersubtracting a linear background path: Modify → Calculate Background orSubtract Background

  16. example: Ba 3dfromthin BTO layer on STO 3. modification – SubtractSatellite beforesatellitesubtraction satellitestobesubtracted Al Kα3,4satellites aftersatellitesubtraction path: Modify → SubtractSatelliteandPreferences → SatelliteSelection

  17. example: C 1sfromthin BTO layer on STO 3. modification – Charge Correction C 1s at BE 290.4 eV C 1s at BE 285.0 eV positive charging→ positive value negative charging→ negative value path: Modify → Charge CorrectionActiveWindow

  18. example: surveyfromthin BTO layer on STO 3. modification – Correctionwithtransmissionfunction beforecorrectionwith IERF aftercorrectionwith IERF path: Modify → Correctionwith IERF pathtoload/define IERF:Preferences→ Load/Define Transmission Function

  19. 4. Fitting UNIFIT 2019 offers a hugevarietyof fit routines: • Peak Type (singlet / doublet) • Fit Parameters (relative / absolute) • Fit Procedure (product / sum / convolution) • Background Function (polynominal / Shirley / Tougaard) • Combinationof Peak Fit and Background Fit (parallel / consecutively) • Tougaard Background Calculation (homogeneous / inhomogeneoussamples)

  20. 4. Fitting – Master & slave Peaks colorcode Master peak, activetadforinput Master peak, not activated Slave Peak, activatedforinput Slave Peak, not activated 1 3 4 2 5 Parameters ofslavepeakswithhighercomponentnumbercanbelinkedtotheparametersofthecorrespondingmasterpeak.

  21. example: Ga 3dfromGaAs 4. Fitting – Peak Type threedoubletpeaks sixsingletpeaks path: Peak Fit → Manual Input of Start Parameters

  22. example: As 2p3/2fromGaAs 4. Fitting – Fit Parameter relative absolute path: Preferences → Fit Parameters

  23. example: O 1sfromthin BTO layer on STO 4. Fitting – Fit Procedure Convolution Product Sum path: Preferences → Fit Procedure

  24. example: Fe 3pfromthin Fe3O4layer on MgO 4. Fitting – Background function linear constant Tougaard Shirley path: Modify → Calculate Background

  25. example: testspectra 4. Fitting – Inhomogeneous Samples Tougaardbackgroundforhomogeneoussamples Shirley background TougaardbackgroundforINhomogeneoussamples path: Preferences → Tougaard Background Calculation

  26. example: testspectra 4. Fitting – Batch Processing path: Batch Processing → Batch Processing

  27. 5. Evaluation • Qualitative Analysis • Quantitative Analysis (with fit parametererrors) • Chemical Analysis • Parameter Plots • 3D Plots • XY 3D Plots • Layer ThicknessEstimation

  28. example: surveyfromGaAswithoxidizedsurfacelayer 5. Evaluation – Qualitative Analysis • All Lines / Important Lines / Element Lines • manualorautomaticannotation • Delta E / eV and Delta I(E) / cps • Check withMainlines path: Information → Identify Lines

  29. example: Ga 3dandAs 3dspectraofGaAswithoxidizedsurfacelayer 5. Evaluation – quantitative Analysis Ga 3d choosethelinesofinterest As 3d path: Quantification → Concentration

  30. Ga 3d 5. Evaluation – quantitative Analysis Quantification Table • choosecompoundwhichshouldbeincluded in thequantification • loadthecorrectsensitivityfactors • loadthecorrecttransmissionfunction • parameterplot As 3d path: Quantification → Concentration

  31. New in UNIFIT 2019 5. Evaluation – quantitative Analysis – 100 % 100 %

  32. example: Ti 2pfromthin BTO layer on STO 5. Evaluation – Fit Parameter Errors Calculationof Errors • Iterative • Matrix Inversion path: Peak Fit → Show Fit-Parameter Errors

  33. example: example: As 2p3/2and As 3dspectraofGaAswithoxidizedsurfacelayer 5. Evaluation – Layer ThicknessEstimation As 2p3/2 Energyresolved XPS (ERXPS) Energyresolved XPS (ERXPS) As 3d path: Quantification→ ThicknessEstimation 1 (ERXPS)

  34. example: Cu 2p 5. Evaluation – Layer ThicknessEstimation Angular resolved XPS (ARXPS) 0° 30° 15° 60° 45° path: Quantification → ThicknessEstimation 2 (ARXPS)

  35. example: As 2p3/2spectraofGaAswithoxidizedsurfacelayer 5. Evaluation – Chemical Analysis path: Information → Identify Lines → Chemical Shift

  36. New in UNIFIT 2019 5. Evaluation – Savingof Processing steps • exportofprocessingstepsand design featuresofselectedregions in one *.ppdfile → easy re-useforotherdatasets • selectionofregions on whichsteps/designsshallbeapplied on • regions must havethe same nameas original one (optionallywithoutbatchparameter) • formattedtitlesandlables, interpolationsoperationsandchargecorrectionsarenotsaved path: File → Save/Open Project Processing Steps/Design Standard Windows

  37. New in UNIFIT 2019 5. Evaluation – Savingof Processing steps example • ZnxFe3-xO4, x = 0-1, fivevalues • survey, Fe 2p, Fe 3p, O 1s, Zn 2p, C 1s • not, 30 s, 2 min, 5 min, 10 min, 20 min sputtered → 5 · 6 · 6 = 180 windows • survey: reduction, annotationFe 2p: red., satellite. subtraction, calculationof linear background, normalizationFe 3p: red., sat. subtr., fittablebackground, peak fit (sum, relative, threedoublets)O 1s: red., sat. subtr., fittablebackgr., peak fit (sum, relative, threesinglets)Zn 2p: red., sat. subtr., fittablebackgr., peak fit (sum, relative, onedoublet)C 1s: red., sat. subtr., fittablebackgr., peak fit (sum, relative, twosinglets) → no ‚over all‘ batchprocessingpossible • manualevaluationofonedataset, i.e. sixspectra • exportofprocessingsteps/design features • applicationofexported *.ppdfile on all datasets path: File → Save/Open Project Processing Steps/Design Standard Windows

  38. example: testspectra 5. Evaluation – 3d Plots Waterfall (-45°) Color Profile (Spectrum) Waterfall 0° Plus (fittedSpectra) Color Profile (Component 1) path: Batch Processing → Plot 3D …

  39. example: testspectra 5. Evaluation – Video Sequence path: Batch Processing → XY Plot 3D …

  40. example: testspectra 5. Evaluation – XY 3d Plots XY 3D Color Plot (Component 2) XY 3D Plot 45° (Component 2) XY 3D 45° Color (Component 2) path: Batch Processing → Plot 3D …

  41. New in UNIFIT 2019 5. Evaluation – XY 3d Plots – Improvementof Resolution example: GaAssputterdepthprofile, As 2p3/2 • seperatelyfor x and y axis • Note: itisonly an virtuell improvementofyourdata! x4 x16 path: Annotation/Design→ Plot X-axis/Plot Y-axisorclickwithrightmousebutton on relevant axis

  42. example: testspectra 5. Evaluation – Parameter Plots path: Batch Processing → Plot Fit Parameters

  43. example: testspectra 5. Evaluation – Parameter Plots byadeptchoosingofwindows, e.g. a diagonal cutthrough an areaispossible path: Batch Processing → Plot Fit Parameters

  44. 6. Presentation / Design – Insert • gridlines / markerlines / residual lines • annotations / spectrum title / spectrumlabelling(new in UNIFIT 2019: ‚Setting for All Windows!‘) • legends • graphics (graphicshavetobeopened in e.g. wordfile, copiedtocacheandinserted via ‚Annotation/Design → Spectrum Title 2‘) path: Annotation/Design …

  45. 6. Presentation / Design – Change • colors (graphs, axis, fillcolorsofthecomponents, fillcolorbackground, …) • sizes & fonts (tick numbers, annotations, labelling, ….) • styles (solid line, dots, squares, circles, …) • axis (scaling, increments, …) • sequenceofcomponents path: Preferences → Display → …orclickwithrightmousebutton on relevant axis/area

  46. New in UNIFIT 2019 6. Presentation / Design – Change • manualdefinitionofnumberofpointsshown in spectra all every 2nd every 4th path: Preferences → Display → …orclickwithrightmousebutton on relevant axis/area

  47. 7. Information • Acquisitionparameters • Processing Steps • Charge Correction • Minimum / Maximum / FWHM • Peak Fit Quantities (, , Abbe) • Directory Experiment • Project Comment • Main Memory path: Information → …

  48. 8. Databases by UNIFIT 2018 • *.pos (elementlines / chemicalshifts) • *.dda (doubletparameters) • *.sen (sensitivityfactors) • *.aup (augerparameters) • *.sat (satelliteparameters) • *.trm (transmissionfunction / IERF) • *.cro (crosssection / IESCS) modifiableandexpandablebyuser byuser • *.dat (exportdata) • *.par (fit parameter) • *.pai (pair) • *.set (preferences) • *.dsg (design parameters) • *.ufp (UNIFIT project) path: File → Export Image orCopy Image

  49. 9. Export – Data (*.datfiles) • Spectrum / ModifiedSpectrum • Background / Satellite Background • SumCurve / Components • Residual • Peak Height / Peak Position • L-G-Mixing / FWHM • Asymmetry • Fit Background • Fit Parameter Errors variousdelimitationsanddecimalcharacters Export Data ActiveWindow… Export Data All Standard Windows… Export Data Standard Windows… path: File → Export Data…

  50. 9. Export – image (variousformats) • Standard Window • Parameter Plots • 3D Plots • XY 3D Plots • Quantification Table • Fit Parameters • Fit Background Export Image… Copy Image… variousresolutionsandimagefileformats path: File → Export Image orCopy Image

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