Hi Bruce, Thanks for your kind offer, I will send you an example when I am back in the lab, hopefully Thursday. Regards William On Fri, 24 Sep 2004, Bruce Ravel wrote:

On Friday 24 September 2004 08:45 pm, William Bisson wrote:

...

Dear all,

I am a new user to EXAFS and I am currently experimenting with the anaylsis software available.

Does anyone know how to convert raw data collected from Daresbury, UK, station 7.1 to be read by IFEFFIT?

I shall be grateful for any help

I have never seen a data file from that beamline. If you send me an example, I may be able to shed some light on your question.

B

-- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642

NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973

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

On Wednesday 29 September 2004 05:03 pm, ritika.uppal@yale.edu wrote:

I had collected the data on both solid titanium citrate and its aqueous solution. Since, I have the crystal structure of Ti citrate, I thought i will fit that spectrum first. So, I started with the first 10 paths and now I am trying to include the paths after the 10th one and the program is giving an error message which is....

Tk::Error: Can't locate utf8.pm in @INC (@INC contains: C:\DOCUME~1 \RITIKA~1\LOC ALS~1\Temp\pdk-Ritika Uppal-2940\ C:\Program Files\Ifeffit) at artemis line 6265

Ritika, That's not supposed to happen! Can you email your project file to me. I'd like to try to reproduce this for myself. B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

On Thu, 7 Oct 2004, William Bisson wrote:

Dear Bruce,

Sorry to take so long to respond, just our computer servers all went down over last week.

Please find a copy of dat files from Daresbury, this is for two runs for one sample of Potassium Jarosite KFe3(SO4)2(OH)6 at 80K.

Many Thanks William

On Fri, 24 Sep 2004, Bruce Ravel wrote:

...

On Friday 24 September 2004 08:45 pm, William Bisson wrote:

...

Dear all,

I am a new user to EXAFS and I am currently experimenting with the anaylsis software available.

Does anyone know how to convert raw data collected from Daresbury, UK, station 7.1 to be read by IFEFFIT?

I shall be grateful for any help

I have never seen a data file from that beamline. If you send me an example, I may be able to shed some light on your question.

B

-- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642

NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973

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

Hi Matt, Thanks for that, I shall give that a go. Can Ifeffit/athena combine two data sets and average them? Regards William On Thu, 7 Oct 2004, Matt Newville wrote:

William,

First, if you remove the last line of the file:

END OF DATA

The data in this file will be read just fine by Ifeffit/athena.

Second, if you add any of the following characters: '#', '%', ';' to the first non-blank character on the 'header' lines: #&SRS #SRSRUN=55267,SRSDAT=040521,SRSTIM=125128, #SRSSTN='ex1a',SRSPRJ='xrsws7p1',SRSEXP='exafs ', #SRSTLE='KFe3 ' #SRSCN1='80K ',SRSCN2='two ',SRSCN3='three ', #&END,

the header lines will be kept as strings -- not a big deal, but convenient.

Those steps seem easy enough that a simple filter script (in perl, bash, or python or whatever) could be written to convert Daresbury files to a format easily read into Ifeffit, athena, or sixpack. In principle, ifeffit source code could be changed to support this format, but it seems close enough that a simple filter would be better.

Finally, I couldn't tell exactly what the columns in the file were. It looked like the first column might have been monochromator angle or steps, not energy. If that's the case, you might want to look at

http://cars9.uchicago.edu/cgi-bin/ifeffit/faqwiz?req=show&file=faq03.004.htp

for hints about how to convert steps to energy.

Hope that helps,

--Matt

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

Hi William,

Thanks for that, I shall give that a go. Can Ifeffit/athena combine two data sets and average them?

Absolutely. Athena calls this 'Merge'. Read in two or more data sets, mark them by clicking the little purple box, and then pick 'merge marked data in mu(E)' from the Merge menu. And that's just the beginning of how complicated it can get! --Matt

Hi, I started responding to Williams question about the Daresbury data then got distracted by a new computer showing up at my office. (Yay!) In the interim, lots of people answered William's question. In the short term, as was said, you will need to strip out that last line and convert the encoder readings to energy. The encoder-to-energy conversion is on my list of things to do -- now I have a reason to do it! Then Matt said:

...

Thanks for that, I shall give that a go. Can Ifeffit/athena combine two data sets and average them?

Absolutely. Athena calls this 'Merge'. Read in two or more data sets, mark them by clicking the little purple box, and then pick 'merge marked data in mu(E)' from the Merge menu. And that's just the beginning of how complicated it can get!

Hah! Indeed! I should point out that Athena has extensive documentation built right in. In the Help menu, there is a Document entry. The document is split into single-topic chunks. It's also on the web (in ugly but serviceable HTML) at http://leonardo.phys.washington.edu/~ravel/software/exafs/docs.html B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/