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The method of predicate least squares refinement

Mills, I. (1998) The method of predicate least squares refinement. In: Ernesti, A., Hutson, J. M. and Wright, N. J. (eds.) Fashioning a model: optimization methods in chemical physics. Daresbury Laboratories, Warrington, UK. ISBN 0952273640

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Abstract/Summary

Parameters to be determined in a least squares refinement calculation to fit a set of observed data may sometimes usefully be `predicated' to values obtained from some independent source, such as a theoretical calculation. An algorithm for achieving this in a least squares refinement calculation is described, which leaves the operator in full control of the weight that he may wish to attach to the predicate values of the parameters.

Item Type:Book or Report Section
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:7622
Publisher:Daresbury Laboratories

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