Use ChemoSpec’s c_pca function. Visualize scores colored by oil type. Export loading plots to identify discriminant wavenumbers (~1745 cm⁻¹ for esters, ~3009 cm⁻¹ for cis double bonds).
Load .0 (Bruker OPUS) files in SpectroChemPy. Apply Blackman-Harris apodization and Mertz phase correction. Export to absorbance spectra as .csv.
Build a PLS-DA model using R’s caret package. Validate via leave-one-out cross-validation. Achieve 98% correct classification.
