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Issue 2, 1978
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A damped non-linear least-squares computer program (DALSFEK) for the evaluation of equilibrium constants from spectrophotometric and potentiometric data

Abstract

A computer program (DALSFEK) has been developed which uses a damped non-linear least-squares iterative method to fit equilibrium constants to spectrophotometric and potentiometric data. The program has been designed in such a way that subroutines that can deal with other types of response variable can easily be added, and the program can utilise several types of observed data simultaneously. An efficient least-squares algorithm due to Marquardt, which combines the method of steepest descent with methods based on the Taylor series in such a way as to exploit the advantages of each, ensures smooth convergence to minimum-variance estimates of the parameters. Facilities are incorporated which allow adjustments to be made to allow for possible sources of systematic errors. The program has been tested on a number of systems and found to be very convenient to use as well as giving satisfactory results.

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Article information


J. Chem. Soc., Dalton Trans., 1978, 115-123
Article type
Paper

A damped non-linear least-squares computer program (DALSFEK) for the evaluation of equilibrium constants from spectrophotometric and potentiometric data

R. M. Alcock, F. R. Hartley and D. E. Rogers, J. Chem. Soc., Dalton Trans., 1978, 115
DOI: 10.1039/DT9780000115

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