[Ifeffit] Linear Combination Fitting problem

Christopher Patridge patridge at buffalo.edu
Tue Jun 23 13:08:12 CDT 2015


Probably the quickest solution since this is a unique problem unto you would be to possibly rename the spectra to something more manageable.  The linear combination fit results can be exported after each fit comparison later.  You can also generate a spectrum of the fit and make it one of the spectra in the main screen of Athena.  This allows you to compare the spectra you previously fit and then go back to LCF and fit a new spectrum with the standards.

Dr. Christopher Patridge
Assistant Professor of Chemistry
Dept of Math and Natural Science
D'youville College
320 Porter Ave., Buffalo, NY 14201
Phone: 716-829-8096
Email: patridgc at dyc.edu

On Jun 23, 2015, at 12:34 PM, Iuliia Mikulska <ipmikulska at gmail.com> wrote:

> Hello,
> I'm using Demeter 0.9.21 on Windows 7 (32 bit).
> I encountering a few problems with Athena. So I wonder if it can be solved in future releases. 
> 1. The names of my spectra are quite long (around 40 characters). The first problem is when I try to import data from Athena project file: appears "Import from Athena project file" window. In this window I can see the name of the spectra only partially and this window can not be resized. So my first question is if the "Import from Athena project file" window can be done resizable? 
> 2. I'm using Athena to perform Linear Combination Fits of my spectra. As I said, the names of my spectra are quite long, so to see the full name in the Athena I need to resize the window. The resizing works fine, but if I change the "Main Window" to "Linear Combination Fitting" then the window of the program resizes back to the standard size and I need again to resize it to see the full name of the spectra. It happens each time when I'm using "Data menu" to access different data processing features.
> 3. When I performing Linear Combination fits, the results of the fits can not be saved into project. This option was perfectly working in old Athena. Here are steps how to reproduce this problem:
> 1. I chose the spectrum which I would like to fit with standards. 
> 2. Then I chose a few Standards.
> 3. Then I press button "Fit this group".
> 4. Now in "Fit results" tab you can see the results of the fit. 
> Up to this step everything works fine. Now I need to fit next spectra. So I choose next spectra in group list and then I repeat 2-4 aforementioned steps. I again get the proper fit. The problem comes when I would like to check the fit which I did for previous spectrum. So in group list I simply choose the previous spectrum, but "Fit results" tab is empty. "Standards" tab shows the standards used for fit of second spectrum.
> So you can access the results of the Linear Combination Fitting only immediately after fitting. As soon as you move to another spectrum, fit results for previous spectrum are lost.
> If you need more information, please let me know.
> Best regards,
> Iuliia Mikulska
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