Computer-assisted optimization in analytical chemistry



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Optimization of a response from an experimental chemical system is shown to be an important tool in analytical chemistry. Both the improvement of the response (through the use of the sequential simplex algorithm) and the understanding of how the factors or input variables affect that response (through the use of multivariate and univariate mapping designs and regression analysis) are important parts of the optimization. Three studies are included: the optimization of resolution in a gas chromatographic system (within a given time constraint); the optimization of sensitivity in a colorimetric continuous-flow method for calcium (while maintaining other responses within certain limits); and the investigation into a method for analysis of phenylephrine, a pharmaceutical compound. Automation and computer control of experimental systems are shown to be useful in optimization procedures. The interface built to allow computer control of laboratory instruments is described, and BASIC programs illustrating the use of the computer and interface in the three studies are included as Appendices.