Abstract
The physicochemical properties of a substance, such as a fuel, can vary significantly with composition. Determining these properties with ASTM standard methods is both expensive and time-consuming, which has led to a desire to use chemometric modeling as an alternative. In this study, we compare the accuracy and robustness of two chemometric models, partial least squares (PLS) regression and support vector machine (SVM) with uncertainty estimation to determine how the physicochemical properties depend on the composition. A set of hydrocarbon mixtures, including crude oil, oil, gasoline, and biofuel/biodiesel, were collected. GC-MS data were taken, and physicochemical properties were measured for these mixtures using ASTM standard methods. PLS and SVM were used to develop predictive models of the physicochemical properties. Uncertainty in the estimated property values was estimated using a bootstrapping technique. With this uncertainty estimate, it is possible to assess the trustworthiness of any prediction, which ensures that the chemometric models can be applied for general purposes. SVM was found to be generally better for predicting the physicochemical properties, although we expect that with a more comprehensive data set the performance of the PLS models can be improved. We show in this work that PLS and SVM can be used to generate a predictive model of physicochemical properties based on GC-MS data. Combined with uncertainty analysis, these models provide robust predictions that can be used for regulatory, economic, and safety purposes.