000			02808nam a22002657a 4500
005			20231116105641.0
008			231020b ||||| |||| 00| 0 eng d
022			_a0021-9584
037			_bRIEBPL Library
082			_a540.7
100			_aGerard G. Dumancas et al...
245			_a Chemometrics for Quantitative Determination of Terpenes Using Attenuated Total Reflectance–Fourier Transform Infrared Spectroscopy: A Pedagogical Laboratory Exercise for Undergraduate Instrumental Analysis Students _b (Journal Article)
260			_aUSA _b:American Chemical Society _cAugust 2023
300			_a3050-3060 P.
490			_aAmerican Chemical Society, Volume 100, Issue 8
505			_a***______{For Hard Copy, Please visit Library.}________***
520			_aAbstract 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 of analytes in complex mixtures. Despite this, there are few examples of laboratory pedagogical exercises that involve students in the acquisition of chemical data from infrared spectroscopic-based instrumentation, followed by quantitative chemometric analysis using PLS. In this article, we present a computational activity that introduces undergraduate students in an instrumental analysis laboratory setting to data acquisition using attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy followed by data analysis using PLS. The first part of the activity involved students creating mixture designs of binary terpene components consisting of p-cymene and limonene. These mixtures were then analyzed using an ATR-FTIR spectrometer, where students became familiarized with the instrument and were shown how to characterize and differentiate the aforementioned terpenes using their generated FTIR spectra. The second part of the activity involved preprocessing the acquired FTIR spectral data from the first part followed by the simultaneous quantitative determination of the prepared terpenes using PLS. On the basis of student surveys, it can be concluded that this convenient and inexpensive activity was ultimately successful in introducing students to the use of chemometrics for quantitative analysis of terpenes using an ATR-FTIR. This easy-to-do two-week activity can be used as a standalone for instrumental analysis laboratory classes and can even be integrated in advanced courses in applied spectroscopy and chemometrics.
650			_aupper-division undergraduate
650			_aanalytical chemistry
650			_acomputer-based learning
650			_achemometrics IR
650			_aspectroscopy spectroscopy
856			_uhttps://pubs.acs.org/doi/epdf/10.1021/acs.jchemed.3c00358
942			_cPER
999			_c44885 _d44884