Dr. Iain B.C. Matheson
Programmer, Algorithm Development

Start Date: January 1, 1986

I have been employed by OLIS since 1984. My interests are the development of mathematics to analyze problems arising from new OLIS instruments. The problems addressed include kinetic, equilibrium, and results from integrating optical cavities.

Kinetics highlights include Successive Integration and the use of the Downhill Simplex algorithms for kinetic fitting. Successive integration is a method of numerical integration which is used to obtain starting values for kinetic fits, applicable for reactions possessing up to three first order rate constants. The advantage of Successive Integration is that the user is relieved of the burden of knowing and entering starting value, a great advantage available to all users of the OLIS software. The Simplex fitting routine was adopted since it has better convergence properties for multi-wavelength fits than the older Gauss-Newton and Levenberg-Marquardt methods. We have developed a new algorithm to estimate parameter errors.

Equilibrium fits include many cases, the most important of which is thermal protein unfolding. The more common of these have automatic starting values for user convenience.

Current work includes producing equations and fits for getting useful parameters from integrating cavity absorption meters incorporated in the Clarity line of Olis spectrophotometers.