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Computers and biomedical research, 1972-10, Vol.5 (5), p.515-534
1972
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Autor(en) / Beteiligte
Titel
A program for efficient integration of rate equations and least-squares fitting of chemical reaction data
Ist Teil von
  • Computers and biomedical research, 1972-10, Vol.5 (5), p.515-534
Ort / Verlag
United States: Elsevier Inc
Erscheinungsjahr
1972
Quelle
Elsevier Journal Backfiles on ScienceDirect (DFG Nationallizenzen)
Beschreibungen/Notizen
  • A modular FORTRAN computer program which fits data to the numerical solution of a system of ordinary differential equations is described. The algorithm by Treanor integrated our stiffest systems of chemical reaction rate equations considerably faster than other routines which we have tried. This appears to be a consequence of the exponential nature of the solutions to chemical rate equations. Marquardt's method is used to obtain best fit parameters. Several statistics (chi-square probability, Signs and Runs tests, linear error analysis, Monte Carlo simulations, and support plane calculations) are included to judge the adequacy of fit and the accuracy of the parameter estimates. The program is applied to experimental and synthetic, transient state kinetic data from enzyme catalyzed reactions to illustrate the determination of rate constants. Factors affecting the stiffness of chemical rate equations are investigated and other applications of the program are considered.
Sprache
Englisch
Identifikatoren
ISSN: 0010-4809
eISSN: 1090-2368
DOI: 10.1016/0010-4809(72)90058-4
Titel-ID: cdi_proquest_miscellaneous_81662608

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