I did an in-situ experiment use Synchrotron Radiation and got many XRD results, I want to analyze these data to get the peak position, FWHM, peak area using Gaussian Fitting. These data were similar but have obvious peak shift, so it is imprecise while use batch processing in Origin (because in origin I must select the peak by hand and the data have peak shift).
Matlab is powerful at this area, but I am not good at it.
Is there any other way to do that?
Unless you intend to hire a technician to do the data analysis for you, you will eventually have to become "good at it" for some software package or another. One option is to find software devoted to analysis of XRD data. Alternatively, you can use software that is broader in scope and tailor it to your needs. In the latter case, I suggest that Igor Pro is the best of the set for peak fitting of batch data (Matlab < Origin < Igor Pro). It has built-in user-interfaced routines to do peak fitting, and can do so readily across batch sets of data.
http://www.wavemetrics.com/products/igorpro/dataanalysis/peakanalysis/multipeakfitting.htm
Dear Gaoming Zhu,
My experience shows that you spend more time on the development of Matlab package, due to its complexity of use. I would recommend to you to work in Maple package. Programming in this package is much more convenient, because all the functions in it are presented in a comfortable, classic form.
With best regards
Professor Pavel Kudryavtsev
Agree with above comment. The question is why u wanna do that? Those peaks cant threat independently.
Another Fityk user here... I have used Fityk for batch processing of multiple peaks in multiple spectra at one time. It takes a little time to learn how to use the program, but it is not overly complex. Learning how to write a script to load files and set up the functions and parameters for fitting has saved me a lot of time and reduced the potential for errors in the batch processing. Also, the fitted data and functions can be exported to a file that you can import back into Origin.
Whichever software you choose, good luck!
Thank you, Lynette. I am leaning to use Fityk now, it's really a small program than Matlab and Origin. Btw, I have a little question want to ask you and Ricco, when you learn to write a script by Fityk, just follow the User's Manual is OK?
The user's manual is the best place to start. I've attached a short piece of sample code to load a spectrum file and two functions. It's just an example of what the code looks like -- you will have to define the file(s), functions, and parameters you need for fitting.
For batch processing XRD data u can use MAUD http://maud.radiographema.com/ or GSAS http://www.ccp14.ac.uk/solution/gsas/
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