The equations for nonlinear least‐squares analysis are reformulated in terms of dimensionless vectors and matrices. The diagonal elements of a dimensionless curvature matrix give the relative weights of the fit variables. Eigenvectors and eigenvalues of this matrix are used to describe the correlations between all of the parameters, and bivariant correlation coefficients may be calculated directly from its matrix elements. With the dimensionless formulation it is easy to compare confidence limits, correlations, and predictions based on the curvature matrix with results of Monte Carlo simulations. This provides a direct test of the parabolic approximation. Examples from a linear and biexponential model are presented to demonstrate these ideas. © 1996 American Institute of Physics.
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Research Article|
March 01 1996
A new scheme for calculating weights and describing correlations in nonlinear least‐squares fits Free
Jan P. Hessler;
Jan P. Hessler
Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
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David H. Current;
David H. Current
Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859
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Paul J. Ogren
Paul J. Ogren
Department of Chemistry, Earlham College, Richmond, Indiana 47374
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Jan P. Hessler
Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
David H. Current
Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859
Paul J. Ogren
Department of Chemistry, Earlham College, Richmond, Indiana 47374
Comput. Phys. 10, 186–199 (1996)
Article history
Received:
May 08 1995
Accepted:
December 05 1995
Citation
Jan P. Hessler, David H. Current, Paul J. Ogren; A new scheme for calculating weights and describing correlations in nonlinear least‐squares fits. Comput. Phys. 1 March 1996; 10 (2): 186–199. https://doi.org/10.1063/1.168569
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