This is a twofold project: building calibration models, which are robust to sample variation, and building classification models, which are immune to contamination. The calibration models utilize various spectroscopic techniques (IR and Raman) and partial least square analysis to predict the peroxide value of edible oils. However, this could be extended to other edible oil properties. The peroxide value of an oil is a measure of the oils oxidation, representing rancidity. Traditionally, the peroxide value of an oil is determined by taking a small aliquot and preforming a titration. The disadvantage is a bottle of oil must be opened for sampling to be done. Our goal in the Booksh group is to develop chemometric models so sampling can be done directly from the bottle on the shelf. This goal forces us to account for bottle to bottle and brand to brand variation within the model, presenting a unique chemometric problem.
Additionally, our aim is to build a chemometric model to determine the identity of edible oils in the presence of contaminates. By combining spectroscopic techniques with chemometrics, such as linear discriminant analysis, models can be built to distinguished between oil A and oil B. However, if oil A is contaminated by oil C the model is likely to fail. Our hope is to conquer this problem by developing novel algorithms that can identify a contaminated sample and remove the contribution of the contaminate before introducing it to our model. While these approaches are developed using edible oils as the data set, they are generic and can be applied to any type of sample.
This project is a great opportunity for undergraduate and high school students to gain laboratory experience. Students can gain experience using chemicals that are non-hazardous and collecting data, while also relating chemical concepts to everyday substances. Over the years, many young students have participated on this project. Recently, the project is being expanded and adapted for laboratory course material. This research is being used to improve the instruction of laboratory and instrumental techniques to undergraduate students.