The Royal Society of Chemistry hosts an online resource, ChemSpider, as a structure centric database for chemists linking over 25 million chemicals to 400 internet sites. As a crowdsourced environment members of the chemistry community can deposit spectral data to the database. Almost 2000 NMR spectra have been submitted to the database and these are the basis of both a gaming environment for learning NMR spectroscopy, the SpectralGame, as well as a new teaching environment known as SpectraSchool. This presentation will provide an overview of these two online resources and how they may be utilized for the purpose of teaching NMR spectroscopy in an Undergraduate Curriculum.

1. Teaching NMR spectroscopy using
online resources from the
Royal Society of Chemistry
Antony J Williams, Alexey Pshenichnov,
Valery Tkachenko and Richard Oakley
ACS San Diego March 2012

2. NMR Spectroscopy on the Internet
 Presentations, tutorials and guidance
 Tables of information
 Spectral data for download
 Assigned NMR spectra – tables
 NMR prediction algorithms – free and commercial
 RSC is working hard on Spectroscopy….

3. RSC Spectroscopy Resources
 ChemSpider for storing spectral data > 2000
spectra (www.chemspider.com)
 ChemSpider serving up data for the SpectralGame
(www.spectralgame.com)
 SpectraSchool for learning about interpreting
spectra. Not just NMR (http://spectraschool.rsc.org/
)
 MORE planned…

4. ChemSpider
 27 million chemicals with associated data…

5. Cholesterol on ChemSpider

6. ChemSpider : Spectra Linked

7. Spectra Linked

8. Spectra Linked

9. Sources of Spectra
 Sourced from online sources with permission
 Private collections
 The MAJORITY deposited by ChemSpider users

10. Spectral Uploading
 Locate the structure of interest and deposit
spectrum

11. Spectral Uploading
 Various types of NMR spectra supported

12. Regular Updates

13. Multiple Spectra for One Structure

14. ChemSpider ID 24528095 H1 NMR

15. ChemSpider ID 24528095 C13 NMR

16. ChemSpider ID 24528095 HHCOSY

17. ChemSpider ID 24528095 HSQC

18. ChemSpider ID 24528095 HMBC

19. Full C13 assignment uploaded

20. Available Spectra
http://www.chemspider.com/spectra.aspx

21. Embedding Data

22. Learn Chemistry Wiki

23. Learn Chemistry Wiki Substances

24. Learn Chemistry Wiki Substances

25. Learn Chemistry Wiki Substances

26. Learn Chemistry Wiki Substances

27. Learn Chemistry Wiki Substances

28. NMRShiftDB: http://www.ebi.ac.uk/nmrshiftdb/

29. Learn Chemistry Wiki Substances

30. Where do data come from?
 ChemSpider users deposit data
 Some contributions from NIST
 Chemical vendors are starting to provide data.
Synthonix are one of our major contributors
(www.synthonix.com)

31. Web Services

32. www.SpectralGame.com
http://www.jcheminf.com/content/1/1/9

33. Spectral Game

34. Increasing Complexity

35. SpectralGame in the hand

36. ChemDoodle Web Components
 An open-source and free HTML5 toolkit.
 For desktop and mobile browsers.

37. SpectraSchool http://spectraschool.rsc.org/

38. SpectraSchool Videos

39. SpectraSchool

40. SpectraSchool

43. Identify Mode

46. Spectroscopy in a Suitcase

47. Invitations
 Spectral data are welcomed from associated
syntheses, lab experiments etc
 Upload structures, spectra, analyses etc to
ChemSpider to share with the community
 Use www.SpectralGame.com and encourage your
students

48. Coming Soon
 Storage and display of ASSIGNED spectra

49. Acknowledgments
 Alexey Pshenichnov, University of Leicester and Richard
Oakley – SpectraSchool
 Aileen Day and Martin Walker – Learn Chemistry Wiki
 Jean-Claude Bradley, Andrew Lang, Robert Lancashire,
Kevin Thiesen (ChemDoodle) – SpectralGame
 Gary Allred and Chi Wang – Synthonix Data
 Ryan Sasaki, Sergey Golotvin, Pranas Japertas ACD/Labs
–Bulk data processing and Display Widget
 Depositors of data – there are many!

50. Thank you
Email: williamsa@rsc.org
Twitter: ChemConnector
Personal Blog: www.chemconnector.com
SLIDES: www.slideshare.net/AntonyWilliams