
Accession Number : ADA139080
Title : Nonlinear LeastSquares Fitting of FirstOrder Rate Coefficients Comparison between the GaussSeidel Method and Swain's Kore Program.
Descriptive Note : Technical rept.,
Corporate Author : ARMY ARMAMENT RESEARCH AND DEVELOPMENT COMMAND ABERDEEN PROVING GROUND MD CHEMICAL SYSTEMS LAB
Personal Author(s) : Hovanec,J W ; Ward,J R
PDF Url : ADA139080
Report Date : Jun 1983
Pagination or Media Count : 13
Abstract : Swain and coworkers at MIT recently composed a 92statement Fortran computer program to evaluate firstorder rate coefficients from kinetic data. The program is called KORE (kinetic analysis using overrelaxation); the use of the overrelaxation factor accelerates the convergence of the calculation which Swain feels would be of advantage for any question fit with a leastsquares method. To show the utility of the overrelaxation factor, Swain purposely used poor data to show that the KORE program converged while a much longer program by DeTar (LSKIN 1) did not converge. The authors have a general leastsquares program based on the GaussSeidel method that was written in 1960 at Los Alamos Scientific Laboratory, and has been widely used in other Laboratories based on the number of citations in the Science Citation Index. It was thought that it might prove useful to see how this program handled the purposedly poor data Swain used to show the merit of the overrelaxation method. It was found that the GaussSeidel program converged unlike DeTar's program, so it is uncertain what advantage the overrelaxation factor contributes for the general leastsquares method. Nevertheless, Swain's short program is still extremely useful for fitting firstorder kinetic data which microcomputers, and Hovanec has adapted Swain's program in BASIC for the HP85 and APPLE II Plus computers.
Descriptors : *Computer programs, *Kinetics, *Computations, Least squares method, Fitting functions(Mathematics), Coefficients, FORTRAN, Methodology, Comparison, Experimental data
Subject Categories : Statistics and Probability
Computer Programming and Software
Mechanics
Distribution Statement : APPROVED FOR PUBLIC RELEASE