Quantitative and qualitative prediction of sulfur content in diesel by near infrared spectroscopy

Abstract

This study explored the application of near infrared spectroscopy for quantitative and qualitative prediction of sulfur content in diesel fuel in the range of 10.3–1038.0 mg kg−1. The original spectra were preprocessed through various methods such as decentralization, normalization, multivariate scattering correction, and a smoothing (15-point window with second order polynomial fit). The performances of models based on partial least squares (PLS) regression, the bootstrapping soft shrinkage (BOSS), competitive adaptive reweighted sampling and Monte Carlo uninformative variable elimination algorithms in quantitative analysis of diesel samples were compared. The model for quantitative prediction of sulfur content in diesel samples using the BOSS-PLS algorithm had the highest performance and accuracy with a RMSEP of 36.20 mg kg−1 and r2 of 0.98 using a Savitzky-Golay second derivative. Diesel fuel samples were classified into five groups according to the sulfur content for qualitative analysis. The interval PLS method was then used to determine the characteristic spectra of the diesel samples. The experimental results indicated that the discriminant partial least squares qualitative analysis model had the highest performance with the characteristic spectrum from 12,493 to 10,892 cm−1, with 92.04% accuracy.