Transcript ICDD Release 2009 New Features

ICDD Release 2009
New Features
PDF-4+ Using DDView+ 2009
PDF-2 Using DDView 2009
New Features
• The 2009 release of ICDD databases boasts an
impressive array of new features. This
presentation will demonstrate many of these
new features using DDView+ 2009 and
DDView 2009, ICDD’s own data-mining
software.
New Searches
• Five new searches!
• Molecular Volume/Formula Unit Volume*
• Atomic Environment Type (AET)*
*PDF-4 only
New Searches
• PD3 Pattern*
Germanium Rhodium Samarium
*PDF-4 only
New Searches
• Bibliographic Volume and Page
Intelligent Search Names
• The following names are
interchangeable when searching:
– Caesium or Cesium
– Aluminium or Aluminum
– Sulphur or Sulfur
Images courtesy of Wikimedia Commons
New Display Fields*
• 15 new display fields!
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Author’s Cell Z, Crystal Data Z*
Molecular Volume/Formula Unit Volume*
D4 – D10*
L4 – L10*
*PDF-4 only
Display Field Categories
• 85 display fields require some order!
• Sub-menus in search results
• Trees in search preferences
Cross-reference Atomic Coordinates*
• Black checkmarks contain atomic
coordinates
• Grey checkmarks contain crossreferenced atomic coordinates
125,329 patterns
164,681 patterns
39,352 patterns
*PDF-4 only
PDF-2 Search Preferences
• 16 available display fields
– Custom field sets
– Save field ordering
– Save field size
PDF Card
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Three new display fields!
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Structural Formula: Displays the formula exhibiting the number of atoms of each element
in a molecule and the linkage between atoms or groups of atoms.
Empirical Formula: Displays the chemical formula showing the number of atoms of each
element present in the compound.
Molecular Volume/Formula Unit Volume
PDF Card
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New preference: Show all Space Group Symmetry Operators*
This list is generated by expanding the coordinate triplets of the general position
(used as symmetry operators for a complete crystal cell display) by incorporating
the centering elements for non-primitive systems.
*PDF-4 only
PDF Card
• User-selectable Thermal Displacement
Parameter Type*
*PDF-4 only
Ring Patterns*
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Every entry in the PDF-4+ 2009 database now has a graphical ring pattern. This ring pattern
provides a 2-dimensional simulation of the X-ray pattern for a given phase as it would appear on
a flat 2-dimensional detector such as photographic film, phosphor image plates, or solid state
arrays. The simulation assumes no preferred orientation in the specimen, uniaxial positioning of
the detector (transmission geometry with incident beam centered) and an infinite number of
randomly oriented crystallites. The user is allowed to specify the X-ray wavelength, the sampleto-detector distance, the detector dimensions, and the average crystallite size for the specimen.
*PDF-4 only
Manual Background Subtraction*
• Click points with the mouse to
manually select the background
*PDF-4 only
Manual Peak Finding*
• Click areas on the graph to manually
select the peaks
*PDF-4 only
Kα2 Peak Stripping*
• The individual Kα2 peaks can be
automatically removed
*PDF-4 only
Thank you for viewing our tutorial.
Additional tutorials are available at the ICDD website
(www.icdd.com).
International Centre for Diffraction Data
12 Campus Boulevard
Newtown Square, PA 19073
Phone: 610.325.9814
Toll Free in U.S. & Canada: 866.378.0331
Fax: 610.325.9823