Application Note

PreDICT: A graphical interface for DICVOL
PreDICT is a graphical user interface for the powder diffraction pattern indexing program DICVOL14, an updated version of DICVOL04.

PreDict - application article

Case Study

Phase Identification and Diffraction Pattern Indexation for Catalytic Nanostructures
Electron diffraction analysis of a AuPd model catalyst exhibiting local super-lattice ordering effects triggered by galvanic replacement at the nanoscale level.

Case Study of ICDD Database Use

Application Articles

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Product References

The following are publications related to the technology and applications of the Powder Diffraction File

The articles available for download in this compilation are of two types. Many can be directly downloaded while others can be downloaded from a publishers site.

The articles available for direct download were assembled and compiled through the generous contributions of the authors and several publishers. They gave permission to the ICDD to post this information with the understanding that these publications would be distributed free of charge to enhance education in X-ray analysis.

These publications are copyright protected and are not to be further distributed reproduced or transmitted in any form without permission in writing from the ICDD. The information contained herein is the copyright of the original source and/or the ICDD.

PDf-4+ Database

PDF-4+ – Product References

“Simulation Tools and References for the Analysis of Nanomaterials”” – Fawcett, T.G., Kabbekodu, S. N., Blanton, J. R., Crowder, C. E., Blanton, T. N., (2015) Vol 58, 108-120.

“A new “chain” of events: polymers in the Powder Diffraction File™ (PDF®)” – S. D. Gates, T. N. Blanton, and T. G. Fawcett (2014)

“Advanced Materials Analysis Using the Powder Diffraction File”, Fawcett, T.G., Needham, F., Crowder, C. E., Kabekkodu, S., Proceedings of the 10th National Conference on X-ray Diffraction and ICDD Workshop, Shanghai, China, 1-3 October (2009)

“PDF-4+, the material identification database” – Rafaja, D., Fawcett, T.G., Faber, J., Kabbekodu, S. N., McClune, F., Microstructure Analysis in Material Science, June 15-17, 2005

“New Powder Diffraction File (PDF-4) in relational database format: advantages and data-mining capabilities”– Kabekkodu, S. N. , Faber, J., Fawcett, T., (2002) Acta Cryst., B58, 333-337.

“The Powder Diffraction File: present and future” – Faber, J., Fawcett, T., (2002). Acta Cryst., B58, 325-332.

PDF-4/Organics ICDD Product Icon

PDF-4/Organics – Product References

“Reference materials for the study of polymorphism and crystallinity in cellulosics” – Fawcett, T.G., Crowder, C.E., S.N. Kabekkodu, Needham, F. , Kaduk, J.A., Blanton, T.N., Petkov, V., Bucher, E., Shpanchenko, R., (2013). Powder Diffraction, 28(2) 169-170.

“International Centre for Diffraction Data round robin on quantitative Rietveld phase Analysis of pharmaceuticals” – Fawcett, T. G., Needham, F., Faber, J., Crowder, C. E., (2010). Powder Diffraction, 25(1), 60-67.

“Formulation analysis of off-the shelf pharmaceuticals” – Fawcett, T. G., Faber, J., Hubbard, C. R., Commission on Powder Diffraction, Newsletter No 30, June 2005

“Formulation analyses of off the shelf pharmaceuticals” – Fawcett, T. G., Faber, J., and Hubbard, C. R (2004). American Pharmaceutical Review 7(3), 80–83.
*Note: The two references above have the same subject matter but use different examples

“Total Pattern Analysis Using the New Organic Powder Diffraction File: PDF-4/Organics” – Needham, F., Faber, J., (2002). American Pharmaceutical Review, Vol 5, Issue 270-75.

“ICDD’s New PDF-4 Organic Database: Search Indexes, Full Pattern Analysis and Data Mining” – Faber, J., (2004). Crystallography Reviews, 10(1), 97-107.

“X-ray Diffraction analysis of tegafur” – Needham, F., Faber, J., Fawcett, T. G., Olson, D.H., (2006).
Powder Diffraction, 21(3), 245-247.

“Mapping Drug Chemistry for AZT and Carbamazepine by Combining Cluster Analysis and Diffraction Databases” – abstract only – Fawcett, T. G., Kabekkodu, S. N., PPXRD-4, Barcelona, Spain, 2004

“Mapping Polymorphs by Combining Cluster Analyses and Diffraction Databases” – abstract only – Fawcett, T. G., Kabekkodu, S. N., ICDD Spring Meeting, Newtown Square, PA, 2005

“PDF-4/Organics – A New Relational Database Format for Powder Diffraction, Data Mining and Materials Characterization” – Faber, J., (2004). Journal of the Ceramic Society of Japan, Supplement 112-1, PACRIM-5 Special Issue, S1434-S1438

Software and Database Features
– Product References

“Tools for Electron Diffraction Pattern Simulation for the Powder Diffraction File” – Reid, J., Crane, D., Blanton, J., Crowder, C., Kabekkodu, S., & Fawcett, T., (2011). Microscopy Today, 19(1), 32-37.

“Coupling the PDF-4/Organics Relational Database to Sieve+, a Hanawalt and Fink Indexing Plug-In” – Faber, J., Blanton, J., Weth, C. A., Commision on Powder Diffraction, Newsletter No 30, June 2005

“A Plug-In Program to Perform Hanawalt or Fink Search-Indexing Using Organic entries in the ICDD PDF-4/Organics 2003 Database” – Faber, J., Weth, C. A., Bridge, J., (2004). Powder Diffraction, 19(1), 26-30.

“Evaluating Experimental Methods and Techniques in X-ray Diffraction Using the 280,000 Data Sets in the Powder Diffraction File” – Fawcett, T. G., Kabekkodu, S. N., Faber, J., Needham, F., McClune, F., (2004). Powder Diffraction, 19(1), 20-25.

“Implementation of Calculated Quality Marks in the Powder Diffraction File” – Kabekkodu, S., (2005). Acta Cryst., A61, C482 (presented at the IUCr meeting in Florence, Italy)

– Product References

“Ceramic Materials Characterization Using X-Ray Diffraction” – Blanton, Thomas N., Ceramic Industry Magazine, May 2017.

“Tools for Electron Diffraction Pattern Simulation for the Powder Diffraction File” – Reid, J., Crane, D., Blanton, J., Crowder, C., Kabekkodu, S., & Fawcett, T., (2011). Microscopy Today, 19(1), 32-37.

“New Neutron Diffraction Data Capability in the ICDD PDF-4+ 2014 Relational Database” – Faber, J., Crowder, C. E., Blanton, J., Kabekkodu, S. N., Blanton, T. N., Fawcett, T. G., Gourdon, O., (2015). Advances in X-ray Analysis, 58, 77-89.

“Improved Material Identification Methods Through Targeted Data Mining” – T. G. Fawcett, C. E. Crowder, S. N. Kabekkodu, J. A. Kaduk, (2011). Advances In X-ray Analysis 54, 149-161.

“Developments in Formulation Analysis by Powder Diffraction Analyses” – Fawcett, T. G., J. Faber, F. Needham, S. N. Kabekkodu, C. R. Hubbard, and J. A. Kaduk., (2006) Powder Diffraction 21(2), 105-110.

“Data Mining the Powder Diffraction File, Present and Future Applications”
Presented at the MSU-HTSC VII International Workshop on High-Temperature Superconductors and Novel Inorganic Materials Engineering June 20-25, 2004 Moscow

“The Powder Diffraction File (PDF): A Relational Database For Electron Diffraction” – Faber, J., Fawcett, T., & Goehner, R. (2005). Microscopy and Microanalysis, 11(S02), 778-779.

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