Thursday, February 10, 2011

The Spectral Game with ChemDoodle

In the summer of 2009, we published an article on the Spectral Game. This game is based on spectra uploaded as Open Data (in JCAMP-DX format) on ChemSpider (currently about 2000 H NMRs and a few C NMRs, IRs and NIRs). Students get points by clicking on the molecule associated with the spectrum on display.

Although this has proved to be a useful tool to teach spectroscopy (especially H NMR), there have been some limitations, which are related to the use of Java (JSpecView) to provide an interactive display of the spectra.

1) Spectra do not display properly on Macs - there are problems with the "right-click" options in JSpecView. It took me a really long time to understand why some of my friends were really unimpressed by JSpecView. When I recognized that they were all Mac users I took a look and it became clear.

2) Spectra do not display at all on smartphones because of the Java components

I am very happy to report that these issues have been overcome (for the most part) using ChemDoodle. Through a collaborative effort between Kevin Theisen, Andrew Lang, Antony Williams and myself, we now have a non-Java based version of the Spectral Game at

The game plays well on Mac, iPhone and iPad. However I have seen it fail on 2 Androids so there are still a few kinks to work out. Luckily I happen to be teaching NMR right now in my organic chemistry course so my students will be testing out the ChemDoodle version extensively.

There are some really nice additional features as well. My favorite is the auto-scaling of the integration line when zooming in. In the JSpecView version, integration is problematic because, when zooming into high field peaks, the start of the integration line does not reset to zero and this requires several iterations of changing the integration offset to get a usable measurement.

Another advantage in the ChemDoodle design is the simplicity of the interface. There are no right-click options: everything available is clearly labeled at all times (toggle integration, reset spectrum and view header information). This makes the game easier to learn and play.

I would especially like to thank Kevin Theisen for being so responsive on the ChemDoodle end. I was skeptical that we would have a playable game for this term but he addressed all of our major issues very quickly.

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At 12:29 PM, Blogger ChemSpiderman said...

As usual it's been great to work with you on this and kudos to Kevin and the ChemDoodle team for their willingness to turn around enhancements so quickly based on our feedback. Superior customer service !


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