Chemometrics for Quantitative Determination of Terpenes Using Attenuated Total Reflectance–Fourier Transform Infrared Spectroscopy: A Pedagogical Laboratory Exercise for Undergraduate Instrumental Analysis Students

Chemometric techniques such as partial least-squares (PLS) regression have been applied with huge success to a wide array of chemical problems including multicomponent analysis analytes in complex mixtures. Despite this, there are few examples laboratory pedagogical exercises that involve students the acquisition data from infrared spectroscopic-based instrumentation, followed by quantitative chemometric using PLS. In this article, we present computational activity introduces undergraduate an instrumental setting attenuated total reflectance-Fourier transform (ATR-FTIR) spectroscopy The first part involved creating mixture designs binary terpene components consisting p-cymene and limonene. These mixtures were then analyzed ATR-FTIR spectrometer, where became familiarized instrument shown how characterize differentiate aforementioned terpenes their generated FTIR spectra. second preprocessing acquired spectral simultaneous determination prepared On basis student surveys, it can be concluded convenient inexpensive was ultimately successful introducing use chemometrics for ATR-FTIR. This easy-to-do two-week used standalone classes even integrated advanced courses chemometrics.