Principal Component Analysis of Phenolic Acid Spectra

Phenolic acids are common plant metabolites that exhibit bioactive properties and have applications in functional food and animal feed formulations. The ultraviolet (UV) and infrared (IR) spectra of four closely related phenolic acid structures were evaluated by principal component analysis (PCA) to develop spectral models for their rapid detection. Results demonstrated that UV and IR spectra could discriminate between each of the phenolic acids in overall models. Calculation of model scores and loadings showed that derivative UV spectra accounted for 99% variation with 2 principal components (PC) while derivative IR spectra required 3 PCs. Individual PCA models were developed for ferulic acid and p-coumaric acid using derivative UV spectra for detection and classification by soft independent modeling of class analogy (SIMCA). The application of this spectral technique as a classification model is expected to promote the use of agricultural residues as a source of these phenolic compounds.