Rapid Classification of Petroleum Waxes: A Vis-NIR Spectroscopy and Machine Learning Approach.

Petroleum-derived waxes are used in the food industry as additives to provide texture and as coatings for foodstuffs such as fruits and cheeses. Therefore, food waxes are subject to strict quality controls to comply with regulations. In this research, a combination of visible and near-infrared (Vis-NIR) spectroscopy with machine learning was employed to effectively characterize two commonly marketed petroleum waxes of food interest: macrocrystalline and microcrystalline. The present study employed unsupervised machine learning algorithms like hierarchical cluster analysis (HCA) and principal component analysis (PCA) to differentiate the wax samples based on their chemical composition. Furthermore, nonparametric supervised machine learning algorithms, such as support vector machines (SVMs) and random forest (RF), were applied to the spectroscopic data for precise classification. Results from the HCA and PCA demonstrated a clear trend of grouping the wax samples according to their chemical composition. In combination with five-fold cross-validation (CV), the SVM models accurately classified all samples as either macrocrystalline or microcrystalline wax during the test phase. Similar high-performance outcomes were observed with RF models along with five-fold CV, enabling the identification of specific wavelengths that facilitate discrimination between the wax types, which also made it possible to select the wavelengths that allow discrimination of the samples to build the characteristic