XPSPEAK使用说明.docx

1、XPSPEAK使用说明Using XPSPEAKVersion 4.1November 2000Contents Page NumberXPS Peak Fitting Program for WIN95/98 XPSPEAK Version 4.1 1Program Installation 1Introduction 1First Version 1Version 2.0 1Version 3.0 1Version 3.1 2Version 4.0 2Version 4.1 2Future Versions 2General Information (from R. Kwok) 3Usin

2、g XPS Peak 3Overview of Processing 3Appearance 4Opening Files 4Opening a Kratos (*.des) text file 4Opening Multiple Kratos (*.des) text files 5Saving Files 6Region Parameters 6Loading Region Parameters 6Saving Parameters 6Available Backgrounds 6Averaging 7Shirley + Linear Background 7Tougaard 8Addin

3、g/Adjusting the Background 8Adding/Adjusting Peaks 9Peak Types: p, d and f. 10Peak Constraints 11Peak Parameters 11Peak Function 12Region Shift 13Optimisation 14Print/Export 15Export 15Program Options 15Compatibility 16File I/O 16Limitations 17Cautions for Peak Fitting 17Sample Files: 17gaas.xps 17C

4、u2p_bg.xps 18Kratos.des 18ASCII.prn 18Other Files 18XPS Peak Fitting Program for WIN95/98 XPSPEAK Version 4.1Program InstallationXPS Peak is freeware. Please ask RCSMS lab staff for a copy of the zipped 3.3MB file, if you would like your own copyUnzip the XPSPEA4.ZIP file and run Setup.exe in Win 95

5、 or Win 98.Note: I havent successfully installed XPSPEAK on Win 95 machines unless they have been running Windows 95c CMH.IntroductionRaymond Kwok, the author of XPSPEAK had spent 1000 hours on XPS peak fitting when he was a graduate student. During that time, he dreamed of many features in the XPS

6、peak fitting software that could help obtain more information from the XPS peaks and reduce processing time. Most of the information in this users guide has come directly from the readme.doc file, automatically installed with XPSPEAK4.1First VersionIn 1994, Dr Kwok wrote a program that converted the

7、 Kratos XPS spectral files to ASCII data. Once this program was finished, he found that the program could be easily converted to a peak fitting program. Then he added the dreamed features into the program, e.g. A better way to locate a point at a noise baseline for the Shirley background calculation

8、s Combine the two peaks of 2p3/2 and 2p1/2 Fit different XPS regions at the same timeVersion 2.0After the first version and Version 2.0, many people emailed Dr Kwok and gave additional suggestions. He also found other features that could be put into the program.Version 3.0The major change in Version

9、 3.0 is the addition of Newtons Method for optimisation Newtons method can greatly reduce the optimisation time for multiple region peak fitting. Version 3.11. Removed all the run-time errors that were reported2. A Shirley + Linear background was added3. The Export to Clipboard function was added as

10、 requested by a user Some other minor graphical features were addedVersion 4.0Added:4. The asymmetrical peak function. See note below5. Three additional file formats for importing data A few minor adjustmentsThe addition of the Asymmetrical Peak Function required the peak function to be changed from

11、 the Gaussian-Lorentzian product function to the Gaussian-Lorentzian sum function. Calculation of the asymmetrical function using the Gaussian-Lorentzian product function was too difficult to implement. The software of some instruments uses the sum function, while others use the product function, so

12、 both functions are available in XPSPEAK. See Peak Function, (Page 12) for details of how to set this up.Note:If the selection is the sum function, when the user opens a *.xps file that was optimised using the Gaussian-Lorentzian product function, you have to re-optimise the spectra using the Gaussi

13、an-Lorentzian sum function with a different %Gaussian-Lorentzian value.Version 4.1Version 4.1 has only two changes.6. In version 4.0, the printed characters were inverted, a problem that was due to Visual Basic. After about half year, a patch was received from Microsoft, and the problem was solved b

14、y simply recompiling the program7. The import of multiple region VAMAS file format was addedFuture VersionsThe author believes the program has some weakness in the background subtraction routines. Extensive literature examination will be required in order to revise them. Dr Kwok intends to do that f

15、or the next version.General Information (from R. Kwok)This version of the program was written in Visual Basic 6.0 and uses 32 bit processes. This is freeware. You may ask for the source program if you really want to. I hope this program will be useful for people without modern XPS software. I also h

16、ope that the new features in this program can be adopted by the XPS manufacturers in the later versions of their software. If you have any questions/suggestions, please send an email to me. Raymund W.M. Kwok Department of Chemistry The Chinese University of Hong Kong Shatin, Hong Kong Tel: (852)-260

17、9-6261 Fax:(852)-2603-5057 email: rmkwokcuhk.edu.hkI would like to thank the comments and suggestions from many people. For the completion of Version 4.0, I would like to think Dr. Bernard J. Flinn for the routine of reading Leybold ascii format, Prof. Igor Bello and Kelvin Dickinson for providing m

18、e the VAMAS files VG systems, and my graduate students for testing the program. I hope I will add other features into the program in the near future.R Kwok.Using XPS PeakOverview of Processing8. Open Required FilesSee Opening Files (Page 4)9. Make sure background is there/suitableSee Adding/Adjustin

19、g the Background, (Page 8)10. Add/adjust peaks as necessarySee Adding/Adjusting Peaks, (Page 9), and Peak Parameters, (Page 11)11. Save fileSee Saving Files, (Page 6)12. Export if necessarySee Print/Export, (Page 15)AppearanceXPSPEAK opens with two windows, one above the other, which look like this:

20、 The top window opens and displays the active scan, adds or adjusts a background, adds peaks, and loads and saves parameters. The lower window allows peak processing and re-opening and saving dataOpening FilesOpening a Kratos (*.des) text file13. Make sure your data files have been converted to text

21、 files. See the back of the Vision Software manual for details of how to do this. Remember, from the original experiment files, each region of each file will now be a separate file.14. From the Data menu of the upper window, choose Import (Kratos)Choose directoryDouble click on the file of interestT

22、he spectra open with all previous processing INCLUDEDOpening Multiple Kratos (*.des) text files You can open up a maximum of 10 files together.15. Open the first file as aboveOpens in the first region (1)16. In the XPS Peak Processing (lower) window, left click on 2 (second region), which makes this

23、 region active17. Open the second file as in Step 2, Opening a Kratos (*.des) text file, (Page 4)Opens in the second region (2)You can only have one description for all the files that are open. Edit with a click in the Description box18. Open further files by clicking on the next available region nu

24、mber then following the above step.You can only have one description for all the files that are open. Edit with a click in the Description boxDescription Box2 To open a file that has already been processed and saved using XPSPEAK, click on the Open XPS button in the lower window. Choose directory an

25、d file as normal The program can store all the peak information into a *.XPS file for later use. See below.Saving Files19. To save a file click on the Save XPS button in the lower window20. Choose Directory21. Type in a suitable file name22. Click OK Everything that is open will be saved in this fil

26、e The program can also store/read the peak parameter files (*.RPA) so that you do not need to re-type all the parameters again for a similar spectrum. Region ParametersRegion Parameters are the boundaries or limits you have used to set up the background and peaks for your files. These values can be

27、saved as a file of the type *.rpa. Note that these Region Parameters are completely different from the mathematical parameters described in Peak Parameters, (Page 11)Loading Region Parameters23. From the Parameters menu in the upper window, click on Load Region Parameters24. Choose directory and fil

28、e name25. Click on Open buttonSaving Parameters26. From the Parameters menu in the XPS Peak Fit (Upper) window, click on Save Region Parameters27. Choose directory and file name28. Click on the Save buttonAvailable BackgroundsThis program provides the background choices of ShirleyLinearTougaardAvera

29、ging Averaging at the end points of the background can reduce the time to find a point at the middle of a noisy baselineThe program includes the choices of None (1 point), 3, 5, 7, and 9 point averageThis will average the intensities around the binding energy you select.Shirley + Linear Background29

30、. The Shirley + Linear background has been added for sloping backgroundsThe Shirley + Linear background is the Shirley background plus a straight line with starting point at the low BE end-point and with a slope valueIf the slope value is zero, the original Shirley calculation is usedIf the slope va

31、lue is positive, the straight line has higher values at the high BE side, which can be used for spectra with higher background intensities at the high BE sideSimilarly, a negative slope value can be used for a spectrum with lower background intensities at the high BE side30. The Optimization button

32、may be used when the Shirley background is higher at some point than the signal intensitiesThe program will increase the slope value until the Shirley background is below the signal intensitiesPlease see the example below - Cu2p_bg.xps - which shows background subtraction using the Shirley method (This spect