I see. Thank you for the quick reply. But would it be difficult to program it so that it will export properly, e.g., with multiple energy axes? Because when the data is plotted as a graph, it is hard to tell whether or not the x-axes are the same... And if you are processing data from someone else, you may not know whether or not they were collected with the same energy step settings. Best, Soyoung On Fri, Oct 8, 2021 at 3:24 PM Anatoly Frenkel < anatoly.frenkel@stonybrook.edu> wrote:

It is not a bug. When groups have unique energy axes they should be saved in different files.

Anatoly

...

On Oct 8, 2021, at 6:19 PM, Soyoung Kim wrote:

 Dear Bruce and IFEFFIT community,

Hope all is well. I found a bug with Athena's file export function. I had two normalized mu(E) data with very similar spectra but different x-axis values (collected with different energy step settings).

When I batch exported them to a .dat file using the purple E button while "Save next plot to a file" was turned on, the resulting data only had a single x-axis column, which was taken from the first data. Hence, when I plot the two spectra from this .dat file, they now look different:

If I export each data individually to .dat files, then they are correct.

I'm attaching the Athena project file containing the two data and the .dat files I exported, both together and individually.

Please let me know if anything is unclear. Thank you in advance for your help.

Best, Soyoung Kim

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Hi Soyoung, On Fri, Oct 8, 2021 at 5:29 PM Soyoung Kim wrote:

I see. Thank you for the quick reply.

But would it be difficult to program it so that it will export properly, e.g., with multiple energy axes?

Sorry for the slight delay, and I have two answers here: In general, it depends on what "export properly" means. If you save the project file, the original, differing energy arrays will be retained. If you export to a simple ASCII column file (which is pretty ubiquitous in scientific data), then each numeric row will be (or perhaps "is likely to be") interpreted as the same "x" axis (energy or perhaps time - the independent variable). So, if you have multiple sets of data with differing x/energy values, either you have missing values for some data sets or you have data in rows without a consistent x/energy, and possibly a different number of rows per column. Many programs will struggle with such data files. But.... Because when the data is plotted as a graph, it is hard to tell whether or

not the x-axes are the same... And if you are processing data from someone else, you may not know whether or not they were collected with the same energy step settings.

That's all true. And also: it looks to me that the exported data from this project looks like it is not interpolated as well as it could be. There is a definite shift in energy in the EXAFS region. If I read that project into Larch's XAS Viewer and export it as a CSV file it also interpolates all arrays onto a single energy grid (by default, the first data set) and it looks better to me (see attached file -- needs development version of XAS Viewer for this level of details). I'm not entirely sure where the problem is. It does look like one of the data sets has two energy points that are very close together as the data transitions from constant energy steps in the XANES region to wider steps in the EXAFS region. That should not cause a problem, but I think that I do recall that there were some such problems in the past. We've tried to make XAS Viewer a replacement for Athena and Artemis. I am aware of a few missing features, but there are also several features not in Athena. I can say that it would be easier for me to fix things with Larch/XAS Viewer than it is for me to fix things in Athena. I'm not sure that resolves the issue, but I hope it helps. --Matt