Environmental applications SIMCA

To illustrate the environmental application of the SIMCA method we examined a set of isomer specific analyses of sediment samples. The data examined were derived from more than 200 sediment samples taken from a study site on the Upper Mississippi River (41). These analytical data were transferred via magnetic tape from the laboratory data base to the Cyber 175 computer where principal component analysis were conducted on the isomer concentration data (ug/g each isomer). 

A principal components multivariate statistical approach (SIMCA) was evaluated and applied to interpretation of isomer specific analysis of polychlorinated biphenyls (PCBs) using both a microcomputer and a main frame computer. Capillary column gas chromatography was employed for separation and detection of 69 individual PCB isomers. Computer programs were written in AMSII MUMPS to provide a laboratory data base for data manipulation. This data base greatly assisted the analysts in calculating isomer concentrations and data management. Applications of SIMCA for quality control, classification, and estimation of the composition of multi-Aroclor mixtures are described for characterization and study of complex environmental residues. 

Geladi, P. and Tosato, M.L. (1990). Multivariate Latent Variable Projection Methods SIMCA and PLS. In Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology (Karcher, W. and Devillers, J., eds.), Kluwer, Dordrecht (The Netherlands), pp. 145-152. 

Geladi P, Tosato ML. Multivariate latent variable projection methods SIMCA and PLS. In Karcher W, Devillers J, editors. Practical applications of quantitative structure-activity relationships (QSAR) in environmental chemistry and toxicology. Dordrecht Kluwer Academic Press, 1990. p. 171-9. 

---