Critical evaluation of energy dispersive X-ray fluorescence spectrometry for multielemental analysis of coffee samples: Sample preparation, quantification and chemometric approaches

• Published in: Spectrochimica acta. Part B: Atomic spectroscopy 2024-05, Vol.215, p.106898, Article 106898
• Main Authors: Weinberger, M., Queralt, I., Streli, C., Wobrauschek, P., Besalú, E., Jablan, J., Marguí, E.
• Format: Article
• Language: English
• Subjects: Coffee; EDXRF; Multielemental analysis; PCA; PLS-DA
• ISSN: 0584-8547; 1873-3565
• DOI: 10.1016/j.sab.2024.106898

In the present contribution, a critical evaluation of the use of EDXRF (Energy dispersive X-ray fluorescence spectrometry) for elemental composition determination (K, Ca, Mn, Fe, Cu, Zn, Sr and Rb) of coffee samples is presented. Firstly, several sample treatment procedures (pressed pellets and loose powder) and quantification strategies (fundamental parameters and empirical calibration) were evaluated. In addition to quality and nutritional purposes, information of elemental content in coffee samples can be also useful for coffee traceability and provenance studies. In view of that, a comparison of different tools such as explorative principal component analysis (PCA) and classification by partial least square regression (PLS-DA) were also tested as discriminating tools of different types of coffee samples (i.e., pure, instant and coffee with additives). Chemometric analysis was performed using coffee elemental concentrations determined by the developed EDXRF method and, for the first time, using raw EDXRF spectra obtained, without the need of a fitting and quantification procedure. [Display omitted] •Critical evaluation of EDXRF for multielemental analysis of powder coffee•Several sample treatment procedures and quantification strategies are evaluated.•Comparison of PCA and PLS as classification and discriminating chemometric tools•Chemometric analysis on coffee elemental concentrations and using raw EDXRF spectra