Error Estimation Using the Simplex Method in Nonlinear Least Squares Data Analysis.

Abstract

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.

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Document Details

Document Type
Technical Report
Publication Date
Jun 17, 1987
Accession Number
ADA181834

Entities

People

  • Edward M. Eyring
  • Gregory R. Phillips

Organizations

  • University of Utah

Tags

Communities of Interest

  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Algorithms
  • Analytical Chemistry
  • Application Software
  • Applied Mathematics
  • Chemistry
  • Computations
  • Computer Programming
  • Computer Programs
  • Computers
  • Data Analysis
  • Data Sets
  • Equations
  • Error Analysis
  • Information Science
  • Simplex Method
  • Three Dimensional

Fields of Study

  • Chemistry

Readers

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