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Introducing Chemometrics to the Analytical Curriculum: Combining Theory and Lab Experience

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Michael K. Gilbert , Robert D. Luttrell , David Stout and Frank Vogt

Department of Chemistry , University of Tennessee, Knoxville, TN 37996

J. Chem. Educ., 2008, 85 (1), p 135

DOI: 10.1021/ed085p135

Publication Date (Web): January 1, 2008

Section:

History, Education, and Documentation

Abstract

Beer's law is an ideal technique that works only in certain situations. A method for dealing with more complex conditions needs to be integrated into the analytical chemistry curriculum. For that reason, the capabilities and limitations of two common chemometric algorithms, classical least squares (CLS) and principal component regression (PCR), are explored and a method for introducing these techniques into an analytical chemistry curriculum is described. Students find that while both algorithms are a better approach to real-world situations than Beer's law, PCR is superior to CLS because fewer restrictions are imposed. In addition to learning the important role that chemometrics is able to play in analytical chemistry, students gain hands-on practice with sample preparation and experience with FTIR spectroscopic measurement techniques. Also, this exercise can be completed in one four hour laboratory period.

Keywords (Audience):

Graduate Education / Research

Keywords (Domain):

Analytical Chemistry

Keywords (Pedagogy):

Hands-On Learning / Manipulatives

Keywords (Subject):

Calibration

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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

An Advanced Analytical Chemistry Experiment Using Gas Chromatography−Mass Spectrometry, MATLAB, and Chemometrics To Predict Biodiesel Blend Percent Composition
Karisa M. Pierce, Stephen P. Schale, Trang M. Le, and Joel C. Larson
Journal of Chemical Education2011 88 (6), 806-810
- An Advanced Analytical Chemistry Experiment Using Gas Chromatography−Mass Spectrometry, MATLAB, and Chemometrics To Predict Biodiesel Blend Percent Composition
  Karisa M. Pierce, Stephen P. Schale, Trang M. Le, and Joel C. Larson
  Journal of Chemical Education2011 88 (6), 806-810
  We present a laboratory experiment for an advanced analytical chemistry course where we first focus on the chemometric technique partial least-squares (PLS) analysis applied to one-dimensional (1D) total-ion-current gas chromatography−mass spectrometry (...
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