Bruce,
It makes me kind of sad to think that some of these neat-o features are not widely used.
If it makes you feel any better, I just used your linear combination module in Athena to fit 165 XANES spectra. Dave
-----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Bruce Ravel Sent: Friday, September 02, 2005 4:10 PM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Ifeffit Wiki
On Wednesday 31 August 2005 17:22, Matt Newville wrote:
Hi Folks,
I've created and started a wiki for Ifeffit and related topics. Currently, this is at http://cars9.uchicago.edu/iffwiki
I, for one, think the new Wiki is quite cool. Yet another thing that we have to thank Matt for.
My first use of the Wiki is to start a "Tip of the Week" web page. Athena and Artemis have become sufficiently robust and feature-full that there are a lot of interesting aspects of the codes that are not widely known about or used. It makes me kind of sad to think that some of these neat-o features are not widely used. To keep a smile on my face, I've decided to use the wiki to highlight some cool tidbit every Friday afternoon. The first one is up at
http://cars9.uchicago.edu/iffwiki/HoraeTipOfTheWeek
Check it out. Feel free to send me suggestions for features of A&A that you think would make a good Tip of the Week. My plan is more or less to alternate between Athena and Artemis and occassionally to throw in a Hephaestus tip as well.
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/
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Dave, Where did you get so much beam time? I am jealous... Anatoly -----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov]On Behalf Of Barton, David (DG) Sent: Friday, September 02, 2005 5:12 PM To: 'XAFS Analysis using Ifeffit' Subject: RE: [Ifeffit] Ifeffit Wiki Bruce,
It makes me kind of sad to think that some of these neat-o features are not widely used.
If it makes you feel any better, I just used your linear combination module in Athena to fit 165 XANES spectra. Dave
-----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Bruce Ravel Sent: Friday, September 02, 2005 4:10 PM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Ifeffit Wiki
On Wednesday 31 August 2005 17:22, Matt Newville wrote:
Hi Folks,
I've created and started a wiki for Ifeffit and related topics. Currently, this is at http://cars9.uchicago.edu/iffwiki
I, for one, think the new Wiki is quite cool. Yet another thing that we have to thank Matt for.
My first use of the Wiki is to start a "Tip of the Week" web page. Athena and Artemis have become sufficiently robust and feature-full that there are a lot of interesting aspects of the codes that are not widely known about or used. It makes me kind of sad to think that some of these neat-o features are not widely used. To keep a smile on my face, I've decided to use the wiki to highlight some cool tidbit every Friday afternoon. The first one is up at
http://cars9.uchicago.edu/iffwiki/HoraeTipOfTheWeek
Check it out. Feel free to send me suggestions for features of A&A that you think would make a good Tip of the Week. My plan is more or less to alternate between Athena and Artemis and occassionally to throw in a Hephaestus tip as well.
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/
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
On Friday 02 September 2005 16:11, Anatoly Frenkel wrote:
Dave,
Where did you get so much beam time? I am jealous...
Anatoly
Bruce,
It makes me kind of sad to think that some of these neat-o features are not widely used.
If it makes you feel any better, I just used your linear combination module in Athena to fit 165 XANES spectra.
Dave
Anatoly, You folks really need to get quick scans implemented at the NSLS beamlines! When I was working at NSLS I didn't know what I was missing, now that I am here at APS I can't imagine how I got by all those years without it. ;-) 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/
Hi Bruce, The things are about to change here. We have just got funding to start a Synchrotron catalysis consortium for in situ catalysis/nanoscience studies at the NSLS, and QEXAFS will be one of our first priorities. In a about a year or so, please upgrade your linear combination module to handle 1000 XANES scans. Or, better, come back to work at the NSLS... Anatoly -----Original Message----- From: Bruce Ravel [mailto:bravel@anl.gov] Sent: Friday, September 02, 2005 6:05 PM To: frenkel@bnl.gov; XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Ifeffit Wiki On Friday 02 September 2005 16:11, Anatoly Frenkel wrote:
Dave,
Where did you get so much beam time? I am jealous...
Anatoly
Bruce,
It makes me kind of sad to think that some of these neat-o features are not widely used.
If it makes you feel any better, I just used your linear combination module in Athena to fit 165 XANES spectra.
Dave
Anatoly, You folks really need to get quick scans implemented at the NSLS beamlines! When I was working at NSLS I didn't know what I was missing, now that I am here at APS I can't imagine how I got by all those years without it. ;-) 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/
On Friday 02 September 2005 16:12, Barton, David (DG) wrote:
It makes me kind of sad to think that some of these neat-o features are not widely used.
If it makes you feel any better, I just used your linear combination module in Athena to fit 165 XANES spectra.
Spectacularly so! Thanks for the big smiley at the end of the week. So would it be useful to have some more automation in the LCF utility. What occured to me as I read this was to have a way to fit a fixed set of standards to all the marked groups and right a big report at the end. That is, play around with spectrum #1 until you have decided which standards to use and how to do the fit. Then mark spectra 2-165, press the button, and go get a cup of coffee. That seems like a good idea to me. 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/
Bruce, 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. Thanks Ning -----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Bruce Ravel Sent: Friday, September 02, 2005 4:02 PM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Ifeffit Wiki On Friday 02 September 2005 16:12, Barton, David (DG) wrote:
It makes me kind of sad to think that some of these neat-o features are not widely used.
If it makes you feel any better, I just used your linear combination module in Athena to fit 165 XANES spectra.
Spectacularly so! Thanks for the big smiley at the end of the week. So would it be useful to have some more automation in the LCF utility. What occured to me as I read this was to have a way to fit a fixed set of standards to all the marked groups and right a big report at the end. That is, play around with spectrum #1 until you have decided which standards to use and how to do the fit. Then mark spectra 2-165, press the button, and go get a cup of coffee. That seems like a good idea to me. 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/ _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
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/
participants (4)
-
Anatoly Frenkel -
Barton, David (DG) -
Bruce Ravel -
Ning Yang