Research has been carried out to determine the feasibility of chemometric modeling of infrared (IR) and near-infrared (NIR) spectra of crude oils to predict the long residue (LR) and short residue (SR) properties of these samples. A novel method is described to predict short residue properties at different flashing temperatures based on the IR spectrum of a crude oil measured at room temperature. The resulting method is the subject of European patent application number 07251853.3 filed by Shell Internationale Research Maatschappij B.V. The study has been carried out on 47 crude oils and 4 blends, representing a large variety of physical and chemical properties. From this set, 28 representative samples were selected by principle component analysis (PCA) and used for calibration. The remaining 23 samples were used as a test set to validate the obtained partial least squares (PLS) regression models. The results demonstrate that this integrated approach offers a fast and viable alternative for the currently applied elaborate ASTM (American Society for Testing and Materials) and IP (Institute of Petroleum) methods. IR spectra, in particular, were found to be a useful input for the prediction of different LR properties. Root mean square error of prediction values of the same order of magnitude as the reproducibility values of the ASTM methods were obtained for yield long on crude (YLC), density (D<sub>LR</sub>), viscosity (V<sub>LR</sub>), and pour point (PP), while the ability to predict the sulfur contents (S) and the carbon residue (CR) was found to be useful for indicative purposes. The prediction of SR properties is also promising. Modeling of the IR spectra, and to a lesser extent, the NIR spectra as a function of the average flash temperature (AFT) was particularly successful for the prediction of the short residue properties density (D<sub>SR</sub>) and viscosity (V<sub>SR</sub>). Similar results were obtained from the models to predict SR properties as a function of the yield short on crude (YSC) values. Finally, it was concluded that the applied protocol including sample pretreatment and instrumental measurement is highly reproducible and instrument and accessory independent.
Peter de Peinder, Derek D. Petrauskas, Fred Singelenberg, Fabien Salvatori, Tom Visser, Fouad Soulimani, and Bert M. Weckhuysen, "Prediction of Long and Short Residue Properties of Crude Oils from Their Infrared and Near-Infrared Spectra," Appl. Spectrosc. 62, 414-422 (2008)