The Spectral Game Teaching Nmr Spectroscopy Via A Web Browser

The Spectral Game – Teaching NMR Spectroscopy Via a Web Browser Antony Williams 1 ; Jean-Claude Bradley 2 ; Robert Lancashire 3 ; Andrew Lang 4 1 Royal Society of Chemistry, Wake Forest, NC; 2 Drexel University, Department of Chemistry, Philadelphia, PA.; 3 The University of the West Indies, Kingston, Jamaica; 4 Oral Roberts University, Tulsa, OK Introduction We report on the implementation of the Spectral Game, a web-based game where players try to match molecules to various forms of interactive spectra including 1D/2D NMR. Each correct selection earns the player one point and play continues until the player supplies an incorrect answer. The game is played using a web browser interface using spectra from the free-access online ChemSpider database for the problem sets together with structures extracted from the website. Spectra are displayed using JSpecView, an Open Source spectrum viewing applet which affords zooming and integration of JCAMP-DX spectra. Players of the game provide both active and passive feedback regarding the quality of the spectral data resulting in crowd sourced curation and validation of the data. The Spectral Game We have set up an online game to learn how to interpret NMR spectra [1]. The game is at www.spectralgame.com and has been played by thousands of students around the world. The game uses a web service supplied by the ChemSpider database to serve up spectral data and associated chemical structures. The database has almost 3000 spectra of various types. Figure 1 : The Spectral Game Playing the Spectral Game Users log in to the game to keep track of their scores. At the beginning of the game two structures, one correct and one incorrect are shown below the spectrum, see Figure 2, and the user is asked to click on that structure that is the best match for the spectrum displayed. Figure 2 : An early round of the game The player needs to examine the spectrum to compare various features to confirm or reject each of the structures. These include shifts, multiplicities, peak intensity, functional groups and so on. In NMR users should be able to quickly distinguish aromatic protons from alkyl protons, aldehydic resonances from exchangeable carboxylic acid protons and methoxy singlets from methylene groups within a chain. Figure 3 : Increasing complexity Spectral Visualization 1D NMR data are viewed inside the JSpecView spectral display applet. Zooming, scrolling and integration of the data are possible. 2D NMR spectra are viewed as images only at present. The game becomes increasingly difficult with the number of associated structures increasing, to a maximum of five per spectrum. As the number of structures increase they also become more structurally similar. When a player reaches a score of forty, rounds also become timed, see Figure 3, and the player must select an answer before the countdown expires. The amount of time a player gets decreases as rounds progress to a minimum of ten seconds. Crowdsourced Data Curation One of the side benefits of the Spectral Game is the examination of the data and reporting of potential issues to the hosts of the game. As players progress through the game they can flag spectra initially displayed in reverse and leave comments associated with each of the spectra and curators on ChemSpider can review the data and take the appropriate actions. The percentage of time that a spectrum is matched correctly is also recorded giving a measure of how "difficult" the spectrum is to interpret. In the year since it has been online the game has had >8000 unique visitors from >80 countries and over there have been well over 100,000 spectral views during that time. Figure 4: The curation interface Sources of Spectral Data The NMR data within the game have been harvested from various websites and deposited by users of ChemSpider. In order to deposit a spectrum a user simply searches ChemSpider for the associated structure and uploads the JCAMP-DX spectrum and it is available to the community immediately. The data base grows only as a result of participation by the community. We encourage you to deposit and share your non-proprietary spectral data with the community to benefit chemists and spectroscopists everywhere. Feel free to contact us at [email_address] to assist you in depositing data. Whether it is an individual spectrum or many hundreds we are interested in hosting your Future Directions A 2D NMR Spectral Game is available as a proof of concept at http://spectralgame.com/2d/ . Conclusions ChemSpider is an online structure database allowing the community to participate in the deposition of additional data. A growing NMR spectral curve data collection is available to download and use but users are encouraged to contribute back to the database and share their own data with the community. In this way a major reference source of Open NMR data can be provided. References 1) The Spectral Game : leveraging Open Data and crowdsourcing for education, J.C. Bradley et al., http://www.jcheminf.com/content/1/1/9 www.chemspider.com

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The Spectral Game Teaching Nmr Spectroscopy Via A Web Browser

by Antony Williams, ChemConnector

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