Implementation and use of Robust Refinement in Powder Diffraction in the Presence of Impurities
Journal Article
·
· Journal of Applied Crystallography
A modification to the usual least-squares analysis is implemented for the robust refinement of structural parameters from powder diffraction data in the presence of unmodeled impurities. This is accomplished in the program TOPAS-Academic by an iterative reweighting of the data as the model is refined. The method is tested and characterized using mixtures of known materials, acetaminophen and ibuprofen. The technique is also used to refine two previously unknown structures.
- Research Organization:
- Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source
- Sponsoring Organization:
- Doe - Office Of Science
- DOE Contract Number:
- DE-AC02-98CH10886
- OSTI ID:
- 980252
- Report Number(s):
- BNL-93170-2010-JA; JACGAR; TRN: US201015%%1637
- Journal Information:
- Journal of Applied Crystallography, Vol. 42; ISSN 0021-8898
- Country of Publication:
- United States
- Language:
- English
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