XPS Peak Fitting Program for WIN95/98
XPSPEAK Version 4.0
Introduction
I had spent >1000 hours on XPS peak fitting when I was a
graduate student. During that time, I have dreamed of many
features in the XPS peak fitting software that could help to obtain
more information from the XPS peaks and reduce my processing
time. In 1994, I wrote a program that converts the Kratos XPS
spectral files to ASCII data. Once this program was finished, I
found that the program could be easily converted to a peak fitting
program. Then I added the dreamed features into the program,
e.g., a better way to locate a point at a noise baseline for the Shirley
background calculations, combine the two peaks of 2p3/2 and 2p1/2,
fitting different XPS regions at the same time.
After the first version and Version 2.0, many people have
emailed me and gave me a lot of suggestions. I also found
additional features that I can put into the program. The major
change in Version 3.0 is the addition of Newton`s method for
optimization. I found that Newton`s method can greatly reduce the
optimization time for multiple region peak fitting. For Version 3.1,
I have removed all the run-time errors that reported to me. A
"Shirley + Linear" background was added. The "copy to clipboard"
function was added as requested by a user. Some other minor
graphical features were added. In Version 4.0, the asymmetrical
peak function, three additional file formats for import and a few
minor adjustments were added. However, the addition of
asymmetrical peak function actually requires me to change the
peak function from the Gaussian-Lorentzian product function
to the Gaussian-Lorentzian sum function. Calculation of the
asymmetrical function using the Gaussian-Lorentzian product
function is too difficult to implement. I also realize that the
software of our newly acquired Phi's Quantum 2000 XPS system
uses the Gaussian-Lorentzian sum function while the software of
our Kratos XPS system uses the Gaussian-Lorentzian product
function. Therefore, I implemented both functions in the program.
The user can select the function type in the Options window.
However, the value of %Gaussian-Lorentzian parameter is
different in these two functions. If the selection is the sum
function, when the user opens a *.xps file that was optimized
using the Gaussian-Lorentzian production function, you have
to re-optimize the spectra using the Gaussian-Lorentzian sum
function with a different %Gaussian-Lorentzian value.
I realized that the program has weakness in the background
routines. It seems to me that I have to read a lot of papers in the
literature in order to revise them. I will do that in the next version.
I have tried but I do not know how to do in Visual Basic 6.0 for
setting some windows permanently in the front of other windows
and to create a help file.
This version of the program was written in Visual Basic 6.0
and uses 32 bit processes. This is a freeware. You may ask for the
source program if you really want to. I hope this program will be
useful for people without a modern XPS software. I also hope 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)-2609-6261
Fax:(852)-2603-5057
email: rmkwok@cuhk.edu.hk
Finally, I 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 for exporting his spectra into
VAMAS files from a VG system for the program testing, and my
graduate students for testing the program. I hope I will add other
features into the program in the near future.
Program Installation
Unzip the XPSPEA4.ZIP file and run Setup.exe program in
Win 95 or Win 98.
Features of the program
(1) Peak parameters
This program uses the following asymmetric Gaussian-
Lorentzian sum function
[Sorry! Please read readme.doc for the equation]
where
m=0 for 100% Gaussian
m=1 for 100% Lorentzian
TS and TL are the parameters for the asymmetric tail
TS=0 for symmetric Gaussian-Lorentzian function
and the following symmetrical Gaussian-Lorentzian product
function
[Sorry! Please read readme.doc for the equation]
where
m=0 for 100% Gaussian
m=1 for 100% Lorentzian
You can choose the function type in the Options window.
Select "GL sum" for the Gaussian-Lorentzian sum function and
"GL product" for the Gaussian-Lorentzian product function. For
the Gaussian-Lorentzian sum function, each peak can have six
parameters, i.e., peak position, area, FWHM, %Gaussian-
Lorentzian, TS and TL. Each peak in the Gaussian-Lorentzian
product function can have four parameters, i.e., peak position, area,
FWHM, and %Gaussian-Lorentzian. Since peak area relates the
atomic concentration directly, we use it as a peak parameter and the
peak height will not be shown to the user.
For asymmetric peak, the FWHM only refers to the half of
the peak that is symmetrical. The actual FWHM of the peak is
calculated numerically and is shown after the "actual FWHM" in the
Peak Parameter Window. If the asymmetric peak is a doublet (p, d
or f type peak), the "actual FWHM" is the FWHM of the doublet.
(2) Peak types: p, d and f.
Each of these peaks combines the two splitting peaks. The
FWHM is the same for both the splitting peaks, e.g. a p-type peak
with FWHM=0.7eV is the combination of a p3/2 with FWHM at
0.7eV and a p1/2 with FWHM at 0.7eV, and with an area ratio of 2
to 1. If the theoretical area ratio is not true for the splitted peaks,
the old way of setting two s-type peaks and adding the constraints
should be used. The �s.o.s.� stands for spin orbital splitting.
Note: the FWHM of the p, d or f peaks are the FWHM of the p3/2,
d5/2 or f7/2, respectively. The FWHM of the combined peaks (e.g.
combination of p3/2 and p1/2) is shown in the "actual FWHM" in the
Peak Parameter Window.
(3) Peak constraints
Each parameter can be referenced to the same type of
parameters in other peaks. For example, for four peaks (Peak#0, 1,
2 and 3) with known relative peak positions (0.5eV between
adjacent peaks) , the following can be used
Position: Peak 1 = Peak 0 + 0.5eV
Position: Peak 2 = Peak 1 + 0.5eV
Position: Peak 3 = Peak 2 + 0.5eV
You may reference to any peaks except with looped references.
The optimisation of the %GL value is allowed in this
program. A suggestion to use this feature is to find a nice peak for
a certain setting of your instrument and optimise the %GL for this
peak. Then fix the %GL in the later peak fitting process when the
same instrument settings were used.
This version also includes the setting of the upper and lower
bounds for each parameter.
(4) Background
This program provides the choices of Shirley, Linear or
Tougaard backgrounds. For Tougaard background, the program
can optimize the B1 parameter by minimizing the "square of the
difference" of the intensities of ten data points in the high binding
energy side of the range with the intensities of the calculated
background.
Averaging at the end points of the background can reduce
the time to find a point at the middle of a noisy baseline. The
program includes the choices of None (1 point), 3, 5, 7, and 9 point
average. This will average the intensities around the binding energy
you selected.
The "Shirley + Linear" background was added for sloped
background. The "Shirley + Linear" background is the Shirley
background plus a straight line with starting point at the low BE
end-p
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Advantage.zip (36个子文件)
XPS
MSVCRT40.DLL 319KB
msvbvm60.dll 1.32MB
Phi.asc 4KB
Ascii.prn 4KB
dao2535.tlb 71KB
MSJET35.DLL 1022KB
MSREPL35.DLL 406KB
VB6STKIT.DLL 100KB
OLEAUT32.DLL 584KB
gaas.xps 748KB
COMDLG32.OCX 137KB
olepro32.dll 160KB
Cu2p_bg.xps 62KB
MSJInt35.dll 121KB
VAMAS.txt 6KB
as3d1.des 11KB
COMCAT.DLL 22KB
setup.exe 137KB
Readme.txt 16KB
vbajet32.dll 30KB
STDOLE2.TLB 18KB
asycfilt.dll 144KB
default.opa 206B
XPSPEAK41.exe 528KB
MSRD2X35.DLL 246KB
Leybold.dat 41KB
expsrv.dll 370KB
As3d.rpa 2KB
SETUP.LST 5KB
VAMASmult.txt 24KB
MSJtEr35.dll 24KB
Readme.doc 41KB
ST6UNST.EXE 72KB
XPSPEAK41.CAB 3.1MB
DAO350.dll 557KB
VB5DB.DLL 87KB
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