Chemo-metric and computer-intensive techniques for speciation

Modern computer-assisted spectroscopic methods are able to collect large data sets from a chemical system under study in comparatively short time. An analysis of these data sets cannot be achieved in a satisfactory way by heuristic analysis but requires suitable numerical data treatment tools. Such tools, e.g. factor analysis, canonical correlation and computer-intensive Monte Carlo re-sampling techniques, provide detailed statistical informations on the distribution of information in the data set. Application of such techniques also implies that the limitations of each technique are kept in mind. Modern requirements of traceability and comparability in analytical chemistry have given rise to detailed criteria on how analytical data have to be reported. For nuclear science, compliance with these criteria ensures wider public acceptance of nuclear fuel cycle related results outside its own community. (authors)