Total Acid Number Determination in Residues of Crude Oil Distillation Using ATR-FTIR and Variable Selection by Chemometric Methods

Abstract

The total acid number (TAN) was determined in the atmospheric residue (AR) and vacuum residue (VR) of the petroleum distillation process using mid-infrared spectroscopy with attenuated total reflection in association with chemometric methods. Calibration and prediction sets consisted of 44 and 13 samples, respectively (16 AR samples and 41 VR samples). Calibration models were developed using three variableselection models: interval partial least squares (iPLS), synergy interval partial least squares (siPLS), and backward interval partial least squares (biPLS). Different treatments and preprocessing steps were also evaluated for development of the models. The treatment based on the first derivative with a SavitzkyGolay filter and the mean centered was selected for model construction. A root-mean-square error of prediction of 0.164 mg g -1 of KOH was achieved using the biPLS algorithm with spectra divided into 20 intervals and combinations of

Determination of enantiomeric composition of tryptophan by using fluorescence spectroscopy combined with backward interval partial least squares

“…14 This method has been successfully applied to Vis, IR (including MIR and NIR), Raman and Terahertz spectroscopy analysis. Since its algorithm has been described in a large number of articles, 14,[20][21][22][23][24][25][26][27][28][29][30][31][32][33] only a brief introduction of the algorithm is presented here for the sake of brevity.…”

“…[14][15][16] Thus, spectral region selection is oen needed in multicomponent spectroscopy analysis in order to build a well-tted model and avoid non-modeled interference. [17][18][19] It has been shown by a lot of researchers 14,[20][21][22][23][24][25][26][27] that spectral region selection could improve the prediction accuracy of the calibration model in spectroscopy analysis.…”

“…Backward interval partial least squares (BiPLS) is a local multivariable calibration method, which has been successfully applied to Vis, IR (including MIR and NIR), Raman and Terahertz spectroscopy analysis. 14,16,[20][21][22][23][24][25][26][27][28][29][30][31][32][33] This method can effectively nd the spectral regions (or the combination of spectral regions) that are suitable and signicant for establishing the calibration model. Consequently, the application of BiPLS to uorescence spectroscopy was investigated in this work.…”

Simultaneous determination of acesulfame-K, aspartame and stevioside in sweetener blends by ultraviolet spectroscopy with variable selection by sipls algorithm

“…It has been demonstrated that wavelength selection is potentially able to improve the prediction ability by finding out an optimized combination of the informative regions. In this work, the optimization of spectral informative regions was accomplished by the iPLS and si-PLS methods [45].…”

Application of ATR-FTIR spectroscopy and chemometrics for the discrimination of furnace oil, gas oil and mazut oil

“…It is noteworthy that the combination of chemometrics and IR spectroscopy is one of the most active spectroscopic elds for the investigation of fuel/petroleum products. 16 Some examples of applications are real-time classication of petroleum products, 17 recognition of gasoline adulteration, 7 classication of source and type of gasoline, 18,19 predicting the long and short residue properties of crude oils, 20 identication of the geographical source of crude oil, 21 determination of the total acid number of crude oil and used gas engine oils, 22,23 identi-cation of motor oil adulteration, 24 and monitoring of diesel fuel quality. 25 In this work, ATR-FTIR assisted by chemometrics was utilized for the discrimination of furnace oil (FO), gas oil (GO) and mazut oil (MO) as three quality grades of fuel oils.…”