The use of simplex optimiztion in evaluating complex chromatograms of mixtures

The application of simplex optimization to the qualitative and quantitative evaluation of chromatograms of complex mixtures is outlined. The chromatogram is considered as a linear combination of pure component chromatograms (assuming no interactions are present); if suitable components are selected and the coefficients of the linear combination are properly evaluated, the experimental chromatogram can be reproduced numerically. The simplex method is then used to evaluate the solution with minimal error. The quantitation of polychlorobiphenyls from Aroclor mixtures in marine sediments and fish, and the identification of essential oils in a perfume base extract are outlined. Errors of ≤19% (25% in environmental samples) between the experimental and reconstructed chromatograms were achieved.