Error Estimation Using the Simplex Method in Nonlinear Least Squares Data Analysis.
UTAH UNIV SALT LAKE CITY DEPT OF CHEMISTRY
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The simplex method is a widely-used technique in analytical chemistry. Although primarily viewed as a technique for experimental optimization, this method is also used for mathematical modeling, such as nonlinear least squares curve fitting. Acceptable methods of chemical data analysis require estimates of both the parameter values and their errors - something which is not provided by current simplex algorithms. This paper proposes a procedure for obtaining error estimates of the fitted parameters. The proposed method can be easily implemented on a laboratory minicomputer, greatly enhancing the utility of the simplex method to analytical chemists. This procedure is first described for a general function, and then illustrated using a data set from the literature. Keywords Ultrasonic absorption Metal ion complexation kinetics Computations.
- Numerical Mathematics
- Operations Research
- Physical Chemistry