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

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Title: Chemometrics for Quantitative Determination of Terpenes Using Attenuated Total Reflectance--Fourier Transform Infrared Spectroscopy: A Pedagogical Laboratory Exercise for Undergraduate Instrumental Analysis Students
Language: English
Authors: Gerard G. Dumancas (ORCID 0000-0002-8161-4148), Noemi Carreto, Oliver Generalao, Guoyi Ke, Ghalib Bello, Arnold Lubguban, Roberto Malaluan
Source: Journal of Chemical Education. 2023 100(8):3050-3060.
Availability: Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Peer Reviewed: Y
Page Count: 11
Publication Date: 2023
Document Type: Journal Articles
Reports - Research
Education Level: Higher Education
Postsecondary Education
Descriptors: Undergraduate Students, College Science, Chemistry, Science Laboratories, Laboratory Training, Computer Assisted Instruction, Spectroscopy, Science Activities, Computation, Science Process Skills, Laboratory Experiments, Laboratory Procedures, Scientific Concepts, Laboratory Safety
DOI: 10.1021/acs.jchemed.3c00358
ISSN: 0021-9584
1938-1328
Abstract: 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.
Abstractor: As Provided
Entry Date: 2024
Accession Number: EJ1445561
Database: ERIC
FullText Text:
  Availability: 0
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  Data: Chemometrics for Quantitative Determination of Terpenes Using Attenuated Total Reflectance--Fourier Transform Infrared Spectroscopy: A Pedagogical Laboratory Exercise for Undergraduate Instrumental Analysis Students
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  Data: <searchLink fieldCode="AR" term="%22Gerard+G%2E+Dumancas%22">Gerard G. Dumancas</searchLink> (ORCID <externalLink term="https://orcid.org/0000-0002-8161-4148">0000-0002-8161-4148</externalLink>)<br /><searchLink fieldCode="AR" term="%22Noemi+Carreto%22">Noemi Carreto</searchLink><br /><searchLink fieldCode="AR" term="%22Oliver+Generalao%22">Oliver Generalao</searchLink><br /><searchLink fieldCode="AR" term="%22Guoyi+Ke%22">Guoyi Ke</searchLink><br /><searchLink fieldCode="AR" term="%22Ghalib+Bello%22">Ghalib Bello</searchLink><br /><searchLink fieldCode="AR" term="%22Arnold+Lubguban%22">Arnold Lubguban</searchLink><br /><searchLink fieldCode="AR" term="%22Roberto+Malaluan%22">Roberto Malaluan</searchLink>
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  Data: <searchLink fieldCode="SO" term="%22Journal+of+Chemical+Education%22"><i>Journal of Chemical Education</i></searchLink>. 2023 100(8):3050-3060.
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  Data: Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
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  Data: 10.1021/acs.jchemed.3c00358
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  Data: 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.
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      – TitleFull: Chemometrics for Quantitative Determination of Terpenes Using Attenuated Total Reflectance--Fourier Transform Infrared Spectroscopy: A Pedagogical Laboratory Exercise for Undergraduate Instrumental Analysis Students
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