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

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TypeArticle
Proceedings titleAdvances in x-ray analysis: proceedings of the 55th Annual Conference on Applications of X-ray Analysis
Advances in x-ray analysis
Conference55th Annual Conference on Applications of X-ray Analysis (Denver X-ray Conference), 7-11 August 2006, Denver, Colorado, USA
Volume50
Pages133138; # of pages: 6
AbstractA 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.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Institute for Chemical Process and Environmental Technology; NRC Institute for Research in Construction; NRC Canadian Neutron Beam Centre
Peer reviewedYes
NRC number50571
19765
NPARC number20377611
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Record identifier599a59e4-c73d-40e8-af3e-5aedefc4cfd4
Record created2012-07-24
Record modified2016-05-09
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