Developments in Forumlation Analyses by Powder Diffraction Analysis
- ORNL
- International Centre for Diffraction Data
Diffraction analyses have been used for decades to analyze solid state formulations in both powder and tablet form. The ability to perform a nondestructive analysis is often combined with the capability of Search/Match algorithms to successively identify phases and reanalyze the residual pattern until multiple phases have been identified. One of the strengths of the diffraction technique has been to routinely identify multi-component materials from a single analysis, without pretreatment to physically or chemically separate out the components, thus minimizing the possibility that the specimen has been altered by the preparation method. However this method depends on having a database that can correctly analyze each successive phase in the multi-component analysis. Developments in X-ray analysis hardware and software have combined to dramatically improve the throughput, speed and accuracy of formulation analyses. In this paper, we will focus on a complimentary development, the growth and application of a comprehensive database based on the Powder Diffraction File{trademark} (PDF(reg. sign)). The PDF(reg. sign) is an edited and standardized combination of several crystallographic databases with {approx} 497,000 published entries. The comprehensive nature of this database, combined with phase identification and digital pattern simulations, was used to identify complex formulations with crystalline and non-crystalline ingredients. We will show how these parallel developments enhance the ability to correctly identify complex formularies.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1003601
- Journal Information:
- Powder Diffraction, Vol. 21, Issue 2; ISSN 0885-7156
- Country of Publication:
- United States
- Language:
- English
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