Quantification of Jatropha methyl biodiesel in mixtures with diesel using mid-infrared spectrometry and interval variable selection methods

Abstract

The use of mid-infrared spectrometry with horizontal attenuated total reflectance and Fourier transform, along with methods of variable selection by intervals, that is, interval partial least-squares (iPLS), backward interval partial least-squares (biPLS), and synergy interval partial least-squares (siPLS), were evaluated in order to quantify the Jatropha methyl biodiesel content in mixtures with diesel in the range from 0.25 to 30.00% (v/v). The spectral data were obtained in quintuplicate and corrected using the baseline technique. The constructed variable selection models were compared with the global partial least-squares (PLS) model by applying the F test to the root mean square error of prediction (RMSEP) value. The model with the best predictive capacity was iPLS24 (i.e., dividing the full spectrum into 24 equidistant intervals) constructed in the region from 650 to 750 cm−1 with 101 variables. The parameters obtained were the root mean square error of calibration (RMSEC) of 0.22%, the root mean square error of cross-validation (RMSECV) of 0.25%, RMSEP of 0.24%, limit of detection (LD) of 0.40% (v/v) and limit of quantification (LQ) of 0.13% (v/v). Therefore, the interval variable selection method was efficient in obtaining a spectral region that provided better predictive capacity than the global PLS model. In addition, with the selection of a smaller number of variables, it is possible to build portable equipment at a lower cost for use by fuel quality control agencies.