Quantification of C, H, N and O in polymers using WDXRF scattering spectra and PLS regression depending on the spectral resolution

Abstract

A new approach to determine the elements carbon, hydrogen, nitrogen and oxygen (CHNO) in polymers by wavelength-dispersive X-ray fluorescence analysis (WDXRF) in combination with partial least squares (PLS) regression was explored. The quantification of CHNO was achieved by using the Rayleigh and Compton scattering spectra of an Rh X-ray tube from 84 different polymers. Concealed differences of the corresponding scattering spectra could be utilized to quantify CHNO in a multivariate manner. It was shown that the developed model was capable of determining these commonly non-measurable matrix elements in polymers using WDXRF. Furthermore, the influence of spectral resolution, which is given by the collimator and the crystal, on the prediction of CHNO was explored in this study. It was found that minimal spectral resolution led to the most accurate CHNO predictions. Information about matrix composition could be used to improve so-called semi-quantitative XRF methods based on fundamental parameters (FP) for the analysis of plastics, soil or other samples with high organic content.