XRF and XRPD data sets in ternary mixtures with high level micro-absorption and/or preferred orientations problems for phase quantification analysis

摘要

Micro-absorption (MA) and/or preferred orientations (PO) are two among the major problems affecting quantitative phase analysis (QPA) by X-ray Powder Diffraction Data (XRPD) in industrial samples such as minerals and ores, additives, cements, friction materials, coal combustion by-products. Typically XRPD data are coupled to elemental analysis by X-ray Fluorescence (XRF) to facilitate phase recognition and quantification when elements heavier than sodium are present. Graphite and urea are typical examples of large production industrial commodities showing such analytical problems. The present article provides a recipe to produce sets of data of increasing difficulty to test the performances of different approaches and/or software’s for QPA by XRPD in graphite, zinc acetate and urea containing samples. Graphite, due to its platelet morphology, can exhibit orientation and was chosen because it is possible to control its PO degree by sieving. Simplex-centroid design augmented was used for the design of the experiments to select the mixtures with the more possible homogeneous exploration of the ternary experimental domains, from pure phase to equal-weighted mixtures. The different data sets collected on the four experimental domains by XRF and XRPD are provided and stored as a repository on Mendeley Data. Using the same approach, additional data sets sets with different composition and/or experimental setup can be added by us or any other contributor with the same DoE approach to create a wide open access data set of standardized X-ray powder diffraction and X-ray fluorescence data.