Using a Spreadsheet-Based Simulation to Practice and Evaluate Iterative Column Selection and Experimental Design in Chemical Fingerprinting with GC–MS

Abstract

Optimization of experimental conditions in chromatography is recognized as a wear-and-tear process involving hundreds of experiments in order to maximize the number of separated compounds for each sample. The critical thinking skills and practices entailed cannot be achieved with students in a conventional lecture class. This report provides a Microsoft Excel-based spreadsheet allowing the fast simulation of fingerprinting results and the number of separated peaks for a given sample analyzed using gas chromatography–mass spectrometry. The applications were demonstrated for the simulation of extracted ion chromatograms in order to find a peak for the target compound in a model kerosene sample containing 254 volatile compounds with the optimization of the separation of fatty acid methyl esters. Using the simulation applications, students are able to perform experimental design in a lecture class. Test score results reveal the selectivity of the approach toward students with laboratory practical experience and experimental skills. This approach is expected to be useful to all higher education students in chemistry.