title: Non-invasive identification of chemical compounds by energy dispersive X-ray fluorescence spectrometry, combined with chemometric methods of data evaluation.
abstract: Chemicals from customers' returns have to be analyzed before they can be reused as raw materials in production. A procedure for non-invasive qualitative analysis of compounds in a closed container based on energy dispersive X-ray fluorescence (EDXRF) spectrometry is described. EDXRF was chosen as method for noninvasive analysis of chemicals through PE bottle walls without opening the bottle. This analysis aims for a quick proof of correspondence between the declaration of a reagent on the label of the bottle and its content. This analytical result cannot be achieved by a mere evaluation of characteristic element lines in EDXRF-spectra in combination with the method of matrix correction or the method of mean atomic number. These methods take into account only a small part of the total information available in an X-ray spectrum. It is shown here that valuable additional information is extractable from the spectral ranges of the Compton-scattering and Rayleigh-scattering areas by the use of methods of multivariate data analysis, especially by principle component analysis (PCA). Regularized discriminant analysis (RDA) was employed to establish a classification scheme for unknown samples.
authors.affiliation: Department of Chemical Analytics, Faculty of Material Science, Darmstadt University of Technology, Germany.
authors.forename: A
authors.initials: A
authors.lastname: Henrich
authors.forename: P
authors.initials: P
authors.lastname: Hoffmann
authors.forename: H M
authors.initials: HM
authors.lastname: Ortner
authors.forename: T
authors.initials: T
authors.lastname: Greve
authors.forename: H
authors.initials: H
authors.lastname: Itzel