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rayosborn committed Jun 21, 2024
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32 changes: 16 additions & 16 deletions _sources/introduction.rst.txt
Original file line number Diff line number Diff line change
Expand Up @@ -35,11 +35,10 @@ is approximately perpendicular to the beam. Images are collected on an
area detector placed in transmission geometry behind the sample. Many
area detectors consist of a set of chips with small gaps between them,
so sample rotation scans are often repeated multiple times (typically
three) with small detector translations between each one to fill in
these gaps. However, it is also possible to accomplish this just by
adjusting the orientation of the rotation axis itself. *NXRefine*
reduces the data independently for each rotation scan before merging
them to create a single 3D data volume.
three) to fill in the missing data, with small detector translations
between each scan and/or changes to the orientation of the rotation
axis. *NXRefine* reduces the data independently for each rotation scan
before merging them to create a single 3D data volume.

.. figure:: /images/experimental-geometry.png
:align: center
Expand Down Expand Up @@ -187,23 +186,24 @@ from the goniometer center to the detector, at the point where the
incident beam would intersect, is :math:`l_{sd}`. The incident beam
wavelength is :math:`\lambda`.

In the refinement procedure implemented by *NXRefine*, the orientation
matrix, :math:`\mathcal{U}`, is generated by selecting two Bragg peaks,
whose (*h*, *k*, *l*) values are determined using initial estimates of
the instrument angles and the sample *d*-spacings. θ, ω, χ, and Φ are
initially set to their nominal motor angles, while the position and tilt
angles of the detector are estimated using a powder calibrant. It is
assumed that the space group and approximate lattice parameters are
known in advance, allowing an original estimate of the
:math:`\mathcal{B}` matrix to be derived. Once the two peaks have been
In the refinement procedure implemented by *NXRefine*, it is assumed
that the space group and approximate lattice parameters are known in
advance, allowing an original estimate of the :math:`\mathcal{B}` matrix
to be derived. The orientation matrix, :math:`\mathcal{U}`, is then
generated by selecting two Bragg peaks, whose (*h*, *k*, *l*) values are
determined using initial estimates of the instrument angles and the
sample *d*-spacings. θ, ω, χ, and Φ are initially set to their nominal
motor angles, while the position and tilt angles of the detector are
estimated using a powder calibrant. Once the two peaks have been
selected, they are used to produce an initial estimate of
:math:`\mathcal{U}`, from which all the other peaks are assigned (*h*,
*k*, *l*) indices. If these assignments are reasonable, then a large
number of peaks are used to refine both the instrumental and sample
parameters in order to minimize discrepancies between the calculated and
measured peak positions, allowing :math:`\mathcal{U}` to be optimized.
If few peaks are assigned with reasonable accuracy by the selection of
the initial two peaks, it is necessary to select two different peaks.
If only a few peaks are assigned with reasonable accuracy by the
selection of the initial two peaks, it may be necessary to select two
different peaks.

The refinement process, along with the tools that *NXRefine* provide to
facilitate peak assignments, are described in a later section.
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32 changes: 16 additions & 16 deletions introduction.html
Original file line number Diff line number Diff line change
Expand Up @@ -75,11 +75,10 @@ <h2>Experimental Geometry<a class="headerlink" href="#experimental-geometry" tit
area detector placed in transmission geometry behind the sample. Many
area detectors consist of a set of chips with small gaps between them,
so sample rotation scans are often repeated multiple times (typically
three) with small detector translations between each one to fill in
these gaps. However, it is also possible to accomplish this just by
adjusting the orientation of the rotation axis itself. <em>NXRefine</em>
reduces the data independently for each rotation scan before merging
them to create a single 3D data volume.</p>
three) to fill in the missing data, with small detector translations
between each scan and/or changes to the orientation of the rotation
axis. <em>NXRefine</em> reduces the data independently for each rotation scan
before merging them to create a single 3D data volume.</p>
<div class="figure align-center" id="id1">
<a class="reference internal image-reference" href="_images/experimental-geometry.png"><img alt="_images/experimental-geometry.png" src="_images/experimental-geometry.png" style="width: 80%;" /></a>
<p class="caption"><span class="caption-text"><em>Example of the experimental geometry used in NXRefine, with the
Expand Down Expand Up @@ -209,23 +208,24 @@ <h2>Sample Orientation<a class="headerlink" href="#sample-orientation" title="Pe
from the goniometer center to the detector, at the point where the
incident beam would intersect, is <span class="math notranslate nohighlight">\(l_{sd}\)</span>. The incident beam
wavelength is <span class="math notranslate nohighlight">\(\lambda\)</span>.</p>
<p>In the refinement procedure implemented by <em>NXRefine</em>, the orientation
matrix, <span class="math notranslate nohighlight">\(\mathcal{U}\)</span>, is generated by selecting two Bragg peaks,
whose (<em>h</em>, <em>k</em>, <em>l</em>) values are determined using initial estimates of
the instrument angles and the sample <em>d</em>-spacings. θ, ω, χ, and Φ are
initially set to their nominal motor angles, while the position and tilt
angles of the detector are estimated using a powder calibrant. It is
assumed that the space group and approximate lattice parameters are
known in advance, allowing an original estimate of the
<span class="math notranslate nohighlight">\(\mathcal{B}\)</span> matrix to be derived. Once the two peaks have been
<p>In the refinement procedure implemented by <em>NXRefine</em>, it is assumed
that the space group and approximate lattice parameters are known in
advance, allowing an original estimate of the <span class="math notranslate nohighlight">\(\mathcal{B}\)</span> matrix
to be derived. The orientation matrix, <span class="math notranslate nohighlight">\(\mathcal{U}\)</span>, is then
generated by selecting two Bragg peaks, whose (<em>h</em>, <em>k</em>, <em>l</em>) values are
determined using initial estimates of the instrument angles and the
sample <em>d</em>-spacings. θ, ω, χ, and Φ are initially set to their nominal
motor angles, while the position and tilt angles of the detector are
estimated using a powder calibrant. Once the two peaks have been
selected, they are used to produce an initial estimate of
<span class="math notranslate nohighlight">\(\mathcal{U}\)</span>, from which all the other peaks are assigned (<em>h</em>,
<em>k</em>, <em>l</em>) indices. If these assignments are reasonable, then a large
number of peaks are used to refine both the instrumental and sample
parameters in order to minimize discrepancies between the calculated and
measured peak positions, allowing <span class="math notranslate nohighlight">\(\mathcal{U}\)</span> to be optimized.
If few peaks are assigned with reasonable accuracy by the selection of
the initial two peaks, it is necessary to select two different peaks.</p>
If only a few peaks are assigned with reasonable accuracy by the
selection of the initial two peaks, it may be necessary to select two
different peaks.</p>
<p>The refinement process, along with the tools that <em>NXRefine</em> provide to
facilitate peak assignments, are described in a later section.</p>
</div>
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