The information contained in vibrational spectra is highly specific to molecule structure. By measuring a series of different oils of known structure we can construct a library. Then oils of unknown origin can be compared to the library and identified. In this project we can use the methods of singular value decomposition (SVD) and principal component analysis (PCA) to construct the library for comparison.

The spectroscopic method will be attenuated total reflection (ATR) FTIR which permits rapid measurement of the FTIR spectra of liquids. Please see reference 1 for an example of how to construct a library from a number of known vegetable oils.

1. Determine a range of high quality spectra of known vegetable oils. Baseline correct these spectra and limit the range to an appropriate set of wave numbers that are relevant for the vibrations that can be used to identify various different oils.
2. Create a data matrix with the spectra of known oils and submit this matrix for analysis using SVD and/or PCA in order to create a library.
3. Determine spectra of unknown oils and attempt to find similarities or even identify the oils based on the library. Expand the library as new oils are studied.
4. Analyze the spectra using computational methods such as density functional theory (DFT).

References and data

Reference 1

Reference 2

Wikipedia PCA