1H NMR and Chemometric Methods to Estimate the Octane Number in Brazilian C Gasolines

Abstract

Brazilian gasoline type C can be purchased with octane number as the main difference. This quality parameter directly affects the price. Intermediate formulations may not be easily distinguished from conform samples due to similarity in visual appearance and physicochemical properties. The use of anhydrous ethanol as an additive also influences the octane values of the product. In this context, the present study describes the use of 1 H nuclear magnetic resonance spectroscopy (1 H NMR) associated with chemometrics in the characterization and distinction of gasolines by different octane number. Conform samples of common, premium and blends of common-premium were used. Models of NMR-PCA (principal component analysis) and NMR-SIMCA (soft independent modelling of class analogies) showed a good correlation with the values determined by the standard method. The octane values predicted by the NMR-PLS (partial least squares) model achieved a good correlation root mean square errors of prediction (RMSEP = 0.50), with the values determined by the standard method as well.