Ning said:
This would be an excellent feature. It will be even better(more helpful) if in the big final report the same fitted parameters( like percentage of a component) are in the same column without space line so it can be easily input and plotted as a function of the spectra (time,temp....) using excel or any other tools.
Oops. I thought I had things lined up correctly. I was using a spreadsheet (gnumeric, not excel, but the two are usually highly interoperable) to test it. I'll take another look at it. Then Dave said:
My biggest challenge with the current Athena code. 0.8.041 in fitting many XANES spectra was not having a single report where all fitting results could be exported to. I would imagine if you automated the fitting routine you would produce some report that lists all fitting results including fitting statistics in a single file. In addition, in the current fitting utility there was a few wasted clicks and edits because the fitting range kept reverting back to -15 to 45 eV... My fitting range was different than the default and every time I choose another data set to fit the fitting range reverted back to the default which meant I had to choose each box and make the appropriate changes for each new data set.
My notion is that you would do combinatorial fitting on one spectrum or automated fitting on many spectra using the same fitting model for each spectrum. In either case you would get a spreadsheet-able report. Or, to say that another way, the automation I suggested in my previous post would be the equivalent of finding a set of standards that you like then clicking on an unknown, clicking on the fit button, and writing the down the result. Then repeat until you have fit all the unkown spectra. As for the fitting range issue -- you're right. That's bad behavior. I'll put that on the to do list for the next release. Then Dave went on to say:
Regardless of these issues, the LCF module is fantastic. I truly appreciate the ease of use, the ability to view the fit along with components of the fit, and the ability to plot the residual. Thanks for another useful tool to make my life easier.
Thanks for the kind feedback. I get a lot of email from people who demand a lot and offer little in return. A compliment like this really helps to keep me focussed on continuing work on the software. B -- Bruce Ravel ----------------------------------- bravel@anl.gov -or- ravel@phys.washington.edu Environmental Research Division, Building 203, Room E-165 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/