O Incidentally the background fit I did was far from a simple linear fit. But it seems you have other options now anyway. I meant to alter the code to give you an interface. Sorry, I should have been clearer, I didn't mean to automate the whole procedure. With regards to CCP5, I was rather excited! However, I didn't see any downloadable program and it would appear as though I need to be a member of the group (which costs). Moreover, I'm looking for a program that is open source and can run on Linux! :P I think the easiest thing to do is probably to use Scilab/Matlab, but if anyone knows of any program that has a handy "Convolve this data with a Gaussian/Lorentzian!" button, then let me know! As such, you invariably have to accept that no matter how good the source, the data will always have Lorentzian (from the lifetimes of excited states) and Gaussian components.Īs for the convolution of theoretical spectra, I've never done anything like that in Excel before, but I wouldn't trust Excel to do it properly either. The Daresbury Laboratory XPS machine uses a high intensity, highly monochromated Al K-alpha x-ray source, but other instrumental factors also contribute a Gaussian lineshape to the data. The background in XPS data isn't as simple as a linear background either, but is a slightly more complicated "Shirley" background, although if Kwok can implement that then it shouldn't be too much of an issue.Īs for the psudo-Voigt fitting itself, the biggest source of a Gaussian lineshape in XPS comes from the x-ray source. What I could do with though is a graphical interface when fitting the data - there are many subtle effects that influence the shape of XPS features which are impossible to code into an automatic fitting program and necessitates a trial and error approach by hand. I've not done C++ programing before, but I can program in Fortran. I also did try to get hold of Kowk at Hong Kong University, but his e-mail address wasn't working. It can fit pseudo-Voigt functions, but it is quite cack-handed to use. I have been keeping an eye on the thread, but I've not a lot to report at the moment.įityk looks pretty usual with some very nice tools, but is unsuited to the stuff that I'm doing. Thank you to all who have replied since my last message. You might want to check with all the CCP projects there are like 12 or 13 of them :) I know the Collaborative Computational Project CCP had one on xps peak fitting and one of them was for linux. However it's written in VB.so may be difficult to port to Linux? I hope I will add other features into the program in the near future. Igor Bello and Kelvin Dickinson for providing me the VAMAS files VG systems, and my graduate students for testing the program. Flinn for the routine of reading Leybold ascii format, Prof. For the completion of Version 4.0, I would like to think Dr. If you have any questions/suggestions, please send an email to me.Įmail: would like to thank the comments and suggestions from many people. I also hope that the new features in this program can be adopted by the XPS manufacturers in the later versions of their software. I hope this program will be useful for people without modern XPS software. You may ask for the source program if you really want to. This version of the program was written in Visual Basic 6.0 and uses 32 bit processes. Guys good at programming could request the source code: Just found out that XPSpeak is a freeware, :)Īnd I have to stick with this program coz my collegues share the fitted data with XPSpeak. Does anyone have any suggestions how to do that? I was thinking about writing something in Scilab, but if anyone has any programme that can do that for me, I'd be hugely appreciative. In order to do this I will need to convolve the calculated data with Gaussians and Lorentzians. The other problem I have with XPS data is I'm going to be using some theoretical calculations (some of my own, some in collaboration with Cambridge university) of the valence band electron density-of-states to compare with experimental XPS data. getting an open source programme to do these bits would mean I can do everything in Ubuntu. I've yet to find anything similar in Linux, and am hoping that someone on here might know of something I could use? (XPSpeak is the only Windows programme that I *need* to use. There's a programme for Windows called XPSpeak which allows me to fit semi-Voigt functions (convolved Gaussian-Lorentzian lineshapes) to experimental spectra, as well as doing background subtractions. I'm a condensed matter research physicist and use x-ray photoelectron spectroscopy (XPS) a fair amount. This is a bit of a long shot, but what the hell.
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