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<p class="MsoNormal">Dear GSAS II community,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="EN-GB">I have questions concerning data processing and interpretation with GSAS II. May data concerns in-situ neutron diffraction were I load and unload a sample with hydrogen.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">Due to the hydrogen I have a lot of background and this brings me to my question concerning data interpretation:
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l1 level1 lfo2"><![if !supportLists]><span lang="EN-GB" style="font-family:Symbol"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-GB">My data residual wR is very low, about 1%. However, this does not say much about the fitting quality as I have a lot of background. Also the unweighted phase residuals RF<sup>2</sup> and RF are displayed. Do
these values also include the background? And if yes, is there an option to subtract the background implemented in GSAS II?
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">The second question concerns data processing. My background is changing with hydrogen content and using the sequential refinement tool is very convenient to fit the background. However, as far as I understand, atom fractions
inside unit cells cannot be fitted with sequential refinement (modelling hydrogen content during loading and unloading). In order to model the hydrogen content I guess I need to add to each histogram a separate hydrogen containing phase. Then constraints would
allow to e.g. link the UC dimensions of these phases while fitting the hydrogen content individually should be possible, right? Would there be other options for data processing?
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">I am looking forward to hearing from you, thanks in advance.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">Kind regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;mso-fareast-language:NL">Bernhard Weninger</span><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-language:NL"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;mso-fareast-language:NL">PhD candidate</span><span lang="EN-US" style="mso-fareast-language:NL"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:#1F497D;mso-fareast-language:NL"> <o:p></o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:black;mso-fareast-language:NL">T</span></b><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:#2298FF;mso-fareast-language:NL">U
</span></b><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:black;mso-fareast-language:NL">Delft</span></b><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:#1F497D;mso-fareast-language:NL">
/ Materials for Energy Conversion and Storage (MECS)</span></b><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif;color:#1F497D;mso-fareast-language:NL"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:black;mso-fareast-language:NL">Faculty of Applied Sciences, dept. of Chemical Engineering</span><span lang="EN-US" style="color:black;mso-fareast-language:NL"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:black;mso-fareast-language:NL">Van der Maasweg 9</span><span lang="DE" style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:black;mso-fareast-language:NL">2629 HZ Delft<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:#2298FF;mso-fareast-language:NL">T</span><span lang="DE" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:black;mso-fareast-language:NL"> +31 (0)15
278 2676<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:#2298FF;mso-fareast-language:NL">M</span><span lang="DE" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:black;mso-fareast-language:NL"> +31 (0)6
3700 6605<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:#2298FF;mso-fareast-language:NL">E</span><span lang="DE" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:black;mso-fareast-language:NL"> </span><span lang="DE" style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:#2298FF;mso-fareast-language:NL">
</span><span style="font-size:10.0pt;font-family:"Tahoma",sans-serif;color:#1F497D;mso-fareast-language:NL"><a href="mailto:B.Weninger@tudelft.nl"><span lang="DE" style="color:blue">B.Weninger@tudelft.nl</span></a></span><span lang="DE" style="color:#1F497D;mso-fareast-language:NL"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE"><o:p> </o:p></span></p>
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