Prediction of Source Rock Origin by Chemometric Analysis of Fourier Transform Infrared—Attenuated Total Reflectance Spectra of Oil Petroleum: Evaluation of Aliphatic and Aromatic Fractions by Self-Modeling Mixture Analysis

Abstract

This study describes a new methodology for the interpretation of Fourier transform infrared (FT-IR) attenuated total reflectance (ATR) spectra of Algerian, Brazilian, and Venezuelan crude oils. It is based on a comparative study between a chemometric treatment and the classical one, which refers to indices calculation. In fact, the combined use of FT-IR indices and principal component analysis (PCA) has led to the classification of the studied samples in terms of geographic distribution. Quantitative analysis has been successfully realized by the supervised method partial least squares (PLS), which has permitted the prediction of the locations of oils. We have also applied another mathematical processing method, simple-to-use interactive self-modeling mixture analysis (SIMPLISMA), to evaluate the aromatic and aliphatic composition of the oils by extracting pure spectra representative of the different fractions.

Keywords

Spectroscopy Fourier transform infrared spectroscopy FT-IR Attenuated total reflectance ATR Chemometrics Oils Principal component analysis PCA Partial least squares PLS Simple-to-use interactive self-modeling mixture analysis SIMPLISMA

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