Topas V6 GUI does not read error column from .xye files? How can I input error information?

jlipp20

Dear Topas Community,
It seems that the Topas V6 GUI does not actually read the error column of the .xye files that I import into it, and instead assumes that the error is the square root of the y column. This doesn't matter for .xye files where the e column is already written as the square root of the y column, but it does create difficulty for instances where the errors are different.
I tried the following experiment: I modified the error column of an original Bruker .xye file by hand to increase the error values by a factor of 10 (see attached file). I then loaded the file into Topas and ran a simple fit. The Rexp value gave a result of 1.87. When I input and fit the original .xye file the Rexp value was also 1.87. Since Rexp incorporates the datapoint error, I would expect this value to change.
This is a problem for me, since I have datasets where I must adjust the error due to the original data being normalized against a standard and as well as the resolution being increased by averaging several datasets together.
Is there something I am missing that needs to be done for Topas to read the error column of the .xye files? I have tried using both the "Load Scan files" and "Replace Scan Data" tools for inputting the .xye files. Also, is there an alternative way to input my error information?
I would very much appreciate insight into this matter.

jlipp20

Here is the .xye file with the original error column.

alancoelho

The XYE file loads on my computer.

Are you changing the file type in the load Dialog? The File type (XYE type) can be chosen from the drop down list at the bottom right of the Loading dialog as seen in the attached image.

alancoelho

Also, when I save the XYE file into a PRO file I get:

r_exp 0 r_exp_dash 0 r_wp 0 r_wp_dash 0 r_p 0 r_p_dash 0 weighted_Durbin_Watson 0 gof 0
iters 100000
version 4
xdd "C:\tmp\jl\190711D2C_SRM_1976a_truncated_53.xye"
{
_xye
5 17553 132.487698
5.0197 16621 128.922498
5.0394 16031 126.613598
...

Note, TOPAS-Academic does not use PRO file but it does show that the Errors are loaded into the GUI when the XYE file is loaded into the GUI. Can you explain how you are loading the XYE file; is it from an INP file.

jlipp20

Yes, I use the load dialog and change the file type to look for .xye files.
When I save the XYE file with modified errors into a PRO file I get:

xdd "C:\Users\Jlipp\Desktop\Lipp TOPAS6 files\Horizon November 2020\Analysis\Noble Metal Oxidation\Pt\Errors\190711D2C_SRM_1976a_errors_modified_truncated_53.xye"
{
_xye
5 17553 132.487698
5.0197 16621 128.922498
5.0394 16031 126.613598
...

The third column is not correct. This is the text from the XYE file itself (190711D2C_SRM_1976a_errors_modified_truncated_53.xye, included in my original post) with errors ten times larger:
5.0000 17553.0000 1324.8770
5.0197 16621.0000 1289.2250
5.0394 16031.0000 1266.1360
...

It looks like the pro file re-writing the error column and replacing it with sqrt(y). How can I get around this?

jlipp20

I'll repost the modified .xye file here

alancoelho

The PRO file on my V6 has the same errors as the XYE file.

Are you using TOPAS-Academic V6 or the commercial TOPAS V6.

The time/date stamp of ta.exe is as follows:

29/07/2017 11:59 PM 15,016,355 ta.exe

Send me the time/date stamp of your ta.exe.

Also, it may be best to e-mail me from here instead to minimize clutter.

cheers
alan

alancoelho

For TOAPS Version 6 GUI users.

A bug in loading errors for XYE files has been fixed - thanks JLipp20 for picking this up.

Bruker will upload the fix on Brukersupport.com in the next few days from the time of this message. Downloading the fix is possible after registration.

The bug does not affect TOPAS-Academic.