title: Infrared attenuated total reflectance spectroscopy: an innovative strategy for analyzing mineral components in energy relevant systems.
abstract: The direct qualitative and quantitative determination of mineral components in shale rocks is a problem that has not been satisfactorily resolved to date. Infrared spectroscopy (IR) is a non-destructive method frequently used in mineral identification, yet challenging due to the similarity of spectral features resulting from quartz, clay, and feldspar minerals. This study reports on a significant improvement of this methodology by combining infrared attenuated total reflection spectroscopy (IR-ATR) with partial least squares (PLS) regression techniques for classifying and quantifying various mineral components present in a number of different shale rocks. The developed multivariate classification model was calibrated using pure component mixtures of the most common shale minerals (i.e., kaolinite, illite, montmorillonite, calcite, and quartz). Using this model, the IR spectra of 11 real-world shale samples were analyzed and evaluated. Finally, the performance of the developed IR-ATR method was compared with results obtained via X-ray diffraction (XRD) analysis.
authors.affiliation: 1] CSIRO, Energy Flagship, 26 Dick Perry Ave, Kensington, WA, Australia, 6151 [2] University of Ulm, Institute of Analytical and Bioanalytical Chemistry, Albert-Einstein-Allee 11, 89081 Ulm, Germany.
authors.forename: Christian Menno
authors.initials: CM
authors.lastname: Müller
authors.affiliation: CSIRO, Energy Flagship, 26 Dick Perry Ave, Kensington, WA, Australia, 6151.
authors.forename: Bobby
authors.initials: B
authors.lastname: Pejcic
authors.affiliation: CSIRO, Energy Flagship, 26 Dick Perry Ave, Kensington, WA, Australia, 6151.
authors.forename: Lionel
authors.initials: L
authors.lastname: Esteban
authors.affiliation: CSIRO, Energy Flagship, 26 Dick Perry Ave, Kensington, WA, Australia, 6151.
authors.forename: Claudio
authors.initials: C
authors.lastname: Delle Piane
authors.affiliation: CSIRO, Land and Water, Waite Campus, Glen Osmond, SA, 5064 Australia.
authors.forename: Mark
authors.initials: M
authors.lastname: Raven
authors.affiliation: University of Ulm, Institute of Analytical and Bioanalytical Chemistry, Albert-Einstein-Allee 11, 89081 Ulm, Germany.
authors.forename: Boris
authors.initials: B
authors.lastname: Mizaikoff