Teaching NMR spectroscopy using online resources from rsc

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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.

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Teaching NMR spectroscopy using online resources from rsc

  1. 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. 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. 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. 4. ChemSpider 27 million chemicals with associated data…
  5. 5. Cholesterol on ChemSpider
  6. 6. ChemSpider : Spectra Linked
  7. 7. Spectra Linked
  8. 8. Spectra Linked
  9. 9. Sources of Spectra Sourced from online sources with permission Private collections The MAJORITY deposited by ChemSpider users
  10. 10. Spectral Uploading Locate the structure of interest and deposit spectrum
  11. 11. Spectral Uploading Various types of NMR spectra supported
  12. 12. Regular Updates
  13. 13. Multiple Spectra for One Structure
  14. 14. ChemSpider ID 24528095 H1 NMR
  15. 15. ChemSpider ID 24528095 C13 NMR
  16. 16. ChemSpider ID 24528095 HHCOSY
  17. 17. ChemSpider ID 24528095 HSQC
  18. 18. ChemSpider ID 24528095 HMBC
  19. 19. Full C13 assignment uploaded
  20. 20. Available Spectrahttp://www.chemspider.com/spectra.aspx
  21. 21. Embedding Data
  22. 22. Learn Chemistry Wiki
  23. 23. Learn Chemistry Wiki Substances
  24. 24. Learn Chemistry Wiki Substances
  25. 25. Learn Chemistry Wiki Substances
  26. 26. Learn Chemistry Wiki Substances
  27. 27. Learn Chemistry Wiki Substances
  28. 28. NMRShiftDB: http://www.ebi.ac.uk/nmrshiftdb/
  29. 29. Learn Chemistry Wiki Substances
  30. 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. 31. Web Services
  32. 32. www.SpectralGame.comhttp://www.jcheminf.com/content/1/1/9
  33. 33. Spectral Game
  34. 34. Increasing Complexity
  35. 35. SpectralGame in the hand
  36. 36. ChemDoodle Web Components An open-source and free HTML5 toolkit. For desktop and mobile browsers.
  37. 37. SpectraSchool http://spectraschool.rsc.org/
  38. 38. SpectraSchool Videos
  39. 39. SpectraSchool
  40. 40. SpectraSchool
  41. 41. Identify Mode
  42. 42. Spectroscopy in a Suitcase
  43. 43. 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
  44. 44. Coming Soon Storage and display of ASSIGNED spectra
  45. 45. 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!
  46. 46. Thank youEmail: williamsa@rsc.orgTwitter: ChemConnectorPersonal Blog: www.chemconnector.comSLIDES: www.slideshare.net/AntonyWilliams

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