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ERIC Number: EJ940775
Record Type: Journal
Publication Date: 2011-Jun
Pages: 5
Abstractor: As Provided
ISSN: ISSN-0021-9584
An Advanced Analytical Chemistry Experiment Using Gas Chromatography-Mass Spectrometry, MATLAB, and Chemometrics to Predict Biodiesel Blend Percent Composition
Pierce, Karisa M.; Schale, Stephen P.; Le, Trang M.; Larson, Joel C.
Journal of Chemical Education, v88 n6 p806-810 Jun 2011
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 (GC-TIC) separations of biodiesel blends. Then, we focus on n-way PLS (n-PLS) applied to two-dimensional (2D) gas chromatography-mass spectrometry (GC-MS) separations of biodiesel blends. The purpose of the experiment is to determine the percent composition, by volume, of biodiesel in an unknown blend of biodiesel and conventional diesel. A secondary goal is to compare the prediction results of the PLS model to the n-PLS model to see if there is an advantage to analyzing multiple dimensions. The instructor initially creates a PLS model and an n-PLS model using separations of standard biodiesel blends where the percent compositions are known and vary from 0% to 20%. Then, the student collects the GC-TIC and GC-MS chromatograms of an unknown biodiesel blend to regress onto PLS and n-PLS models and discover the percent composition of the unknown sample. (Contains 4 figures.)
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:; Web site:
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A