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Teaching Chemistry Students Data Analysis and Graphing Skills

Using Origin to Teach Instrumental Methods of Analysis Course in Chemistry at City University of New York

Dr. Jay Deiner uses Origin in his research at the City University of New York in the area of materials development and digital fabrication of electrocatalytic devices such as batteries and fuel cells.

“Because of the many options for graphing in Origin, I use it to prepare any graph that will be used for publication. I first began using Origin as a graduate student. I have stayed with it because it has met all of my data analysis needs.”

In addition, Dr. Deiner teaches several undergraduate chemistry courses including CHEM 3412, Instrumental Methods of Analysis. He uses Origin to teach data analysis concepts and skills:

“We begin using Origin for graphing of spectroscopic data (UV-Vis and infrared). In this context, we use graphing, baseline subtraction, simple spectral math (multiplication, division), and measurement of peak heights. Later in the course, we use Origin to process chromatographic data. In that context, we use graphing, measurement of peak heights, and integration of peak areas. Finally, when the students are learning Gas Chromatography – Mass Spectrometry (GC-MS), they use Origin to recreate fragmentation patterns from the mass/intensity table that is outputted from the GC-MS. This enables them to visually match their patterns with the NIST patterns. … Up until this course, students have typically only used Excel for graphing, and Excel is not adequate for spectroscopic or chromatographic data.”

Dr. Deiner notes that Origin is a great teaching tool because it allows students to perform detailed analyses of their data:

“One of the most important skills … is learning how to process the data that come from scientific instruments -- and in fact appreciating that you must process data in detail to gain maximum information.”

Organization

Chemistry Department
NYC College of Technology
City University of New York

Problem

To teach students not only to gather data but how to analyze and present it in a way that increases their understanding and appreciation for scientific methods.

Solution

Integrate Origin into a chemistry course that teaches students to analyze data generated by scientific instruments.

Key Features
  • Importing instrument-generated data into Origin for analysis and graphing.
  • Creating multi-plot graphs.
  • Spectral analysis by finding peak heights and integrating peak areas.
  • Creating graphs whose visual presentation deepens students’ understanding and conveys that understanding to the readers of their lab reports.

For example, in one of the labs in CHEM 3412, the students perform infrared spectroscopy on mixtures of trielaidin (a trans fat) and glycerol triolate (its non-trans analog) to create a standard curve that can be used to quantify the amount of trans fat in an unknown sample (like Crisco). The idea for this lab comes from an article in the Journal of Chemical Education1.

Raw Data

Processed Data

 

Both the raw and processed data contain the infrared spectra of mixtures that are 0% trielaidin, 2.5% trielaidin, 10% trielaidin, 15% trielaidin, and 20% trielaidin (the balance in all mixtures is glycerol trioleate).

In the Raw Data graph, it is very difficult to understand the data.

    What is the difference between the spectra?
    Are all the peak intensities and areas the same?
    Which peaks are characteristic of trans fats?

To make the processed data graph, the students perform simple manipulations of the data to increase their understanding and convey that understanding to others. These manipulations include formatting changes, zooming into the relevant area (966 cm-1, out of plane wag mode for trans fat only), and vertically moving spectra so that they line up at the low wavenumber end of the peak. To make the calibration curve, students can then apply baseline corrections and take the integrated areas of the peak at 966 cm-1.

Dr. Deiner identifies these reasons for selecting Origin for his course:

  • “I work with it for research and have found it to be powerful and user-friendly.
  • Origin is a software tool that is very common in research labs. It is important for students to be familiar with it.
  • Origin offers a very large variety of options for graphing complicated data in a way that makes it straightforward for the reader/audience to understand.
  • The academic 10-pack lease was affordable.”

“I believe that using Origin benefits the students because they learn how to use a sophisticated data analysis program that they may encounter in future work in academic research or in industry. It also enables them to extract much more information from the data they generate. Finally, it helps students understand that much of science is thinking and data analysis.”

1Walker, E. B.; Davies, D. R.; Campbell, M. Quantitative Measurement of Trans-Fats by Infrared Spectroscopy J. Chem. Educ. 2007, 84 (7), 1162 – 1164


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