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Simultaneous refinements with complex compositional constraints - examples of singular value decomposition to diagnose poor matrix conditioning

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Affiliation
  1. National Research Council of Canada. NRC Institute for Chemical Process and Environmental Technology
  2. National Research Council of Canada. NRC Institute for Research in Construction
  3. National Research Council of Canada. NRC Canadian Neutron Beam Centre
FormatText, Article
Conference55th Annual Conference on Applications of X-ray Analysis (Denver X-ray Conference), 7-11 August 2006, Denver, Colorado, USA
Abstract
A complex refinement of the structure of the battery cathode material, Li1.2Mn0.4Ni0.3Co0.1O2, using neutron and resonant diffraction data is used to demonstrate SVDdiagnostic as a useful tool to diagnose problems in the least squares normal matrix. SVDdiagnostic examines both the unprocessed and pre-conditioned matrices and outputs a 'condition' number as well as combinations of variables causing pseudo-singularity. Shrewd use of this diagnostic tool allowed structural details to be extracted that would otherwise be obliterated by large parameter correlations in such a complex simultaneous refinement.
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  • Advances in x-ray analysis: proceedings of the 55th Annual Conference on Applications of X-ray Analysis (2007): 133–138.
  • Advances in x-ray analysis 50.
LanguageEnglish
Peer reviewedYes
NRC numberNRCC 50571
NRC-IRC-19765
NPARC number20377611
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Record identifier599a59e4-c73d-40e8-af3e-5aedefc4cfd4
Record created2012-07-24
Record modified2020-05-10
Date modified: