Spectral range optimization for the near-infrared quantitative analysis of petrochemical and petroleum products: Naphtha and gasoline

Abstract

The proper selection of the spectral range in partial least squares (PLS) calibration is critical when highly overlapping spectra from compositionally complex samples are used, such as naphtha and gasoline. In particular, the relevant spectral information related to a given property is frequently localized in a narrow range, and the most selective region may be difficult to locate. We have presented the importance of range optimization in near-infrared (NIR) spectroscopy for the analyses of petrochemical and petroleum products that are generally highly complex in composition. For this purpose, the determination of a detailed compositional analysis (so called PIONA) and the distillation temperature of naphtha were evaluated. In the same fashion, the research octane number (RON) and Reid vapor pressure (RVP) were selected for gasoline. By optimizing the range using moving window (MW) PLS, the overall calibration performance was improved by finding the optimal spectral range for each property. In particular, for a detailed compositional analysis of naphtha, it was effective to search for localized spectral information in a relatively narrow range with fewer factors.