A Flow System for Generation of Concentration Perturbation in Two-Dimensional Correlation Near-Infrared Spectroscopy: Application to Variable Selection in Multivariate Calibration

Abstract

A flow system is proposed to produce a concentration perturbation in liquid samples, aiming at the generation of two-dimensional correlation near-infrared spectra. The system presents advantages in relation to batch systems employed for the same purpose: the experiments are accomplished in a closed system; application of perturbation is rapid and easy; and the experiments can be carried out with micro-scale volumes. The perturbation system has been evaluated in the investigation and selection of relevant variables for multivariate calibration models for the determination of quality parameters of gasoline, including ethanol content, MON (motor octane number), and RON (research octane number). The main advantage of this variable selection approach is the direct association between spectral features and chemical composition, allowing easy interpretation of the regression models.

Keywords

Flow system perturbation Two-dimensional correlation spectra 2D-COS Near-infrared spectroscopy Gasoline Variable selection Multivariate calibration

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