This simulated lab activity was developed by Dr. Mark Perri from the Department of Chemistry at Sonoma State University. Use of this activity in a remote learning environment was published in a Journal of Chemical Education Special Issue.
The material is designed for an undergraduate quantitative analysis class and can be used to replace an in-person HPLC experiment or to augment teaching the subject of chromatography.
The web simulation is written in Python and hosted on chemcompute.org. It simulates the separation and quantitation of aspirin, acetaminophen, and caffeine in Excedrin. Students enter concentrations of each component and the simulator will calculate and display a chromatogram. Students alter mobile phase composition, flow rate, and run time to optimize the separation of the three components. After developing their method students will simulate various concentrations to generate a calibration curve. Finally, students will simulate the separation of an Excedrin sample. Using their calibration curve students can calculate the composition of each component in the sample.
The simulation models the separation in the column and displays a video of the analytes during the separation. Students can “see” the separation due to the retention of compounds in the column, giving them a unique perspective that isn’t available in the lab. Instructions for the online experiment are provided on the website to the left of the simulation.
The web simulation is free to use on ChemCompute (chemcompute.org), a website dedicated to providing free computational chemistry resources to undergraduates. Students can run jobs from multiple computational chemistry packages on XSEDE supercomputer resources around the US, including Jupyter Notebooks. The web simulation is also available in a Jupyter Notebook on the site, providing options for customization and improvement.
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