CrystalMaker CrystalDiffract 1.3.2

File Size: 9.61 MB

CrystalMaker CrystalDiffract 1.3.2

CrystalDiffract is designed to make the world of
X-ray (or neutron) powder diffraction intuitive,
interactive, and fun!

CrystalDiffract reads from saved crystal files, to
simulate x-ray or neutron powder diffraction
patterns on screen, with easy manipulation and
measurement tools.

Real-time parameter controls let you experiment with
diffraction and sample settings, with instant
feedback. Combine these with instant mixture
creation - and the ability to load observed data in
the same window - and you have a powerful workbench
application for researchers, teachers and students
alike.


* The New Diffraction
CrystalDiffract goes beyond traditional laboratory
x-ray diffraction, with the ability to simulate
diffraction from the latest synchrotron x-ray
sources (white-radiation energy-dispersive
diffraction) as well as ultra-high resolution
neutron spallation sources (time-of-flight
diffraction).

Of course, traditional laboratory diffractometer
techniques are also covered, and you present your
resuls as a diffractometer "trace", or a simulated
diffraction film.


* Simulating Mixtures
CrystalDiffract can simulate diffraction patterns
from multi-phase mixtures. You can add new phases to
a mixture simply by dragging and dropping files into
a diffraction window and then clicking the Toolbar's
"Mix" button.

You can have virtually unlimited numbers of
components, adjust individual phase proportions in
real time, and turn phases "on" or "off" using
checkboxes in the Structures List. You can toggle
between display of separate diffraction patterns
(perhaps stacked, for greater clarify), and combined
in "mixture mode".


* Analyse Experimental Data
CrystalDiffract lets you import multiple
experimental (xy) datasets for comparison with
simulated data: just drag-and-drop text files into
your diffraction window.

You can check your experimental data for impurity
phases or other anomalies - or even attempt to
identify an unknown phase using a match of observed
and calculated data (the Structures list allows you
to quickly scan through a list of ideal phases,
relative to the observed data).

When the observed data have been characterized,
baseline and zero-error corrections can be applied
interactively, and a residual graph/film displayed
on screen (together with a sum-of-squares difference
calculation).


* Plot Control
CrystalDiffract offers extensive plot control. You
can select a pattern and choose from a wide range of
plot styles. You can specify a precise plot range,
or search for specific peaks. Scaling controls are
provided for x and y axes, with a Magnify tool and
auto-scaling option. You can also adjust the
front-to-back ordering of multiple diffraction
patterns, and automatically stack- or collapse the
display.

CrystalDiffract offers high-resolution printing,
re-sampling simulated diffraction profiles to match
your printer's resolution. As an alternative to
printing, you can export diffraction traces as text
files, in xy format, with your chosen x-axis
resolution.


* Saving/Exporting Data
CrystalDiffract lets you save your work as a
self-contained "session" file, for quick and
convenient access next time you use the program. You
can also export data files containing structural
data, listings of custom-sorted diffraction data,
structure factors, or diffraction profiles (e.g.,
for plotting in a spreadsheet or graphing program).


http://www.crystalmaker.com/crystaldiffract/

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