Teaching analytical spectroscopy using online spectroscopic data

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The teaching of spectroscopy can be a complex and challenging task. The Royal Society of Chemistry has been developing online resources for a number of years that provide access to analytical data as …

The teaching of spectroscopy can be a complex and challenging task. The Royal Society of Chemistry has been developing online resources for a number of years that provide access to analytical data as well as interactive quizzes and challenge sets. The RSC data repository houses over 250,000 spectra at this time including mass spectrometry, NMR and IR data and these are utilized to provide online games to test students capabilities, to underpin the SpectraSchool training website and to produce source data for students and teachers alike to use in their teaching and self-training efforts. This presentation will provide an overview of RSC resources that can be used to teach spectroscopy using our online data and tools.

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  • 1. Teaching analytical spectroscopy using online spectroscopic data Antony Williams ACS San Francisco August 2014
  • 2. Spectroscopy on the Internet • There are many resources available online: • Presentations, tutorials and guidance • Tables of information • Spectral data for download • RSC is working hard on Spectroscopy data, platforms and tools to support teaching and provide data
  • 3. RSC Spectroscopy Resources • Presently available: • LearnChemistry and the LearnChemistry wiki • ChemSpider • In Development • RSC Data Repository
  • 4. LearnChemistry
  • 5. SpectraSchool
  • 6. SpectraSchool
  • 7. SpectraSchool
  • 8. SpectraSchool
  • 9. SpectraSchool
  • 10. Identify Mode
  • 11. LearnChemistry Wiki
  • 12. LearnChemistry Wiki
  • 13. LearnChemistry Wiki
  • 14. LearnChemistry Wiki Substances
  • 15. LearnChemistry Wiki Substances
  • 16. LearnChemistry Wiki Substances
  • 17. LearnChemistry Wiki Substances
  • 18. Learn Chemistry Wiki Substances
  • 19. ChemSpider
  • 20. Cholesterol on ChemSpider
  • 21. ChemSpider : Spectra Linked
  • 22. Spectra Linked
  • 23. Multiple Spectra for One Structure
  • 24. ChemSpider ID 24528095 H1 NMR
  • 25. ChemSpider ID 24528095 C13 NMR
  • 26. ChemSpider ID 24528095 HHCOSY
  • 27. ChemSpider ID 24528095 HSQC
  • 28. ChemSpider ID 24528095 HMBC
  • 29. Full C13 assignment uploaded
  • 30. Not Just NMR Data
  • 31. Work in Progress
  • 32. Work in Progress
  • 33. Spectral Uploading Locate the structure of interest and deposit spectrum
  • 34. Spectral Uploading Various types of NMR spectra supported
  • 35. Available Spectra http://www.chemspider.com/spectra.aspx
  • 36. www.SpectralGame.com http://www.jcheminf.com/content/1/1/9
  • 37. Spectral Game
  • 38. Increasing Complexity
  • 39. Data Curation
  • 40. Reversed Spectrum
  • 41. Download, reprocess, redeposit
  • 42. True Curation of Data
  • 43. Where can SpectralGame Go? • We are interested in supporting extensions and enhancements to SpectralGame • More data required….our spectral data repository can host it • Hosting assigned spectral data and using in SpectralGame makes sense! • And what about educating/testing students as they do real time assignments?
  • 44. 2DNMR Spectral Game
  • 45. New Data from Text Mining
  • 46. A typical spectrum in text form 13C NMR (CDCl3, 100 MHz): δ = 14.12 (CH3), 30.11 (CH, benzylic methane), 30.77 (CH, benzylic methane), 66.12 (CH2), 68.49 (CH2), 117.72, 118.19, 120.29, 122.67, 123.37, 125.69, 125.84, 129.03, 130.00, 130.53 (ArCH), 99.42, 123.60, 134.69, 139.23, 147.21, 147.61, 149.41, 152.62, 154.88 (ArC)
  • 47. MestreLabs Mnova NMR Beta
  • 48. 1H NMR (CDCl3, 400 MHz): δ = 2.57 (m, 4H, Me, C(5a)H), 4.24 (d, 1H, J = 4.8 Hz, C(11b)H), 4.35 (t, 1H, Jb = 10.8 Hz, C(6)H), 4.47 (m, 2H, C(5)H), 4.57 (dd, 1H, J = 2.8 Hz, C(6)H), 6.95 (d, 1H, J = 8.4 Hz, ArH), 7.18–7.94 (m, 11H, ArH)
  • 49. Extracted JCAMP Spectrum
  • 50. 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
  • 51. Acknowledgments • Alexey Pshenichnov - SpectraSchool • Aileen Day and Martin Walker – Learn Chemistry Wiki • Jean-Claude Bradley, Andrew Lang, Robert Lancashire, Kevin Thiesen (ChemDoodle) – SpectralGame • Depositors of data – there are many!
  • 52. Thank you Email: williamsa@rsc.org ORCID: 0000-0002-2668-4821 Twitter: @ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams