Teaching analytical spectroscopy
using online spectroscopic data
Antony Williams
ACS San Francisco
August 2014
Spectroscopy on the Internet
• There are many resources available online:
• Presentations, tutorials and guidance
• Tables...
RSC Spectroscopy Resources
• Presently available:
• LearnChemistry and the LearnChemistry wiki
• ChemSpider
• In Developme...
LearnChemistry
SpectraSchool
SpectraSchool
SpectraSchool
SpectraSchool
SpectraSchool
Identify Mode
LearnChemistry Wiki
LearnChemistry Wiki
LearnChemistry Wiki
LearnChemistry Wiki Substances
LearnChemistry Wiki Substances
LearnChemistry Wiki Substances
LearnChemistry Wiki Substances
Learn Chemistry Wiki Substances
ChemSpider
Cholesterol on ChemSpider
ChemSpider : Spectra Linked
Spectra Linked
Multiple Spectra for One
Structure
ChemSpider ID 24528095 H1 NMR
ChemSpider ID 24528095 C13 NMR
ChemSpider ID 24528095 HHCOSY
ChemSpider ID 24528095 HSQC
ChemSpider ID 24528095 HMBC
Full C13 assignment uploaded
Not Just NMR Data
Work in Progress
Work in Progress
Spectral Uploading
Locate the structure of interest and deposit
spectrum
Spectral Uploading
Various types of NMR spectra supported
Available Spectra
http://www.chemspider.com/spectra.aspx
www.SpectralGame.com
http://www.jcheminf.com/content/1/1/9
Spectral Game
Increasing Complexity
Data Curation
Reversed Spectrum
Download, reprocess,
redeposit
True Curation of Data
Where can SpectralGame Go?
• We are interested in supporting extensions
and enhancements to SpectralGame
• More data requi...
2DNMR Spectral Game
New Data from Text Mining
A typical spectrum in text form
13C NMR (CDCl3, 100 MHz): δ = 14.12 (CH3),
30.11 (CH, benzylic methane), 30.77 (CH,
benzyl...
MestreLabs Mnova NMR Beta
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...
Extracted JCAMP Spectrum
Invitations
• Spectral data are welcomed from associated
syntheses, lab experiments etc
• Upload structures, spectra, anal...
Acknowledgments
• Alexey Pshenichnov - SpectraSchool
• Aileen Day and Martin Walker – Learn
Chemistry Wiki
• Jean-Claude B...
Thank you
Email: williamsa@rsc.org
ORCID: 0000-0002-2668-4821
Twitter: @ChemConnector
Personal Blog: www.chemconnector.com...
Teaching analytical spectroscopy using online spectroscopic data
Teaching analytical spectroscopy using online spectroscopic data
Teaching analytical spectroscopy using online spectroscopic data
Teaching analytical spectroscopy using online spectroscopic data
Teaching analytical spectroscopy using online spectroscopic data
Teaching analytical spectroscopy using online spectroscopic data
Teaching analytical spectroscopy using online spectroscopic data
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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 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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Teaching analytical spectroscopy using online spectroscopic data

  1. 1. Teaching analytical spectroscopy using online spectroscopic data Antony Williams ACS San Francisco August 2014
  2. 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. 3. RSC Spectroscopy Resources • Presently available: • LearnChemistry and the LearnChemistry wiki • ChemSpider • In Development • RSC Data Repository
  4. 4. LearnChemistry
  5. 5. SpectraSchool
  6. 6. SpectraSchool
  7. 7. SpectraSchool
  8. 8. SpectraSchool
  9. 9. SpectraSchool
  10. 10. Identify Mode
  11. 11. LearnChemistry Wiki
  12. 12. LearnChemistry Wiki
  13. 13. LearnChemistry Wiki
  14. 14. LearnChemistry Wiki Substances
  15. 15. LearnChemistry Wiki Substances
  16. 16. LearnChemistry Wiki Substances
  17. 17. LearnChemistry Wiki Substances
  18. 18. Learn Chemistry Wiki Substances
  19. 19. ChemSpider
  20. 20. Cholesterol on ChemSpider
  21. 21. ChemSpider : Spectra Linked
  22. 22. Spectra Linked
  23. 23. Multiple Spectra for One Structure
  24. 24. ChemSpider ID 24528095 H1 NMR
  25. 25. ChemSpider ID 24528095 C13 NMR
  26. 26. ChemSpider ID 24528095 HHCOSY
  27. 27. ChemSpider ID 24528095 HSQC
  28. 28. ChemSpider ID 24528095 HMBC
  29. 29. Full C13 assignment uploaded
  30. 30. Not Just NMR Data
  31. 31. Work in Progress
  32. 32. Work in Progress
  33. 33. Spectral Uploading Locate the structure of interest and deposit spectrum
  34. 34. Spectral Uploading Various types of NMR spectra supported
  35. 35. Available Spectra http://www.chemspider.com/spectra.aspx
  36. 36. www.SpectralGame.com http://www.jcheminf.com/content/1/1/9
  37. 37. Spectral Game
  38. 38. Increasing Complexity
  39. 39. Data Curation
  40. 40. Reversed Spectrum
  41. 41. Download, reprocess, redeposit
  42. 42. True Curation of Data
  43. 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. 44. 2DNMR Spectral Game
  45. 45. New Data from Text Mining
  46. 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. 47. MestreLabs Mnova NMR Beta
  48. 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. 49. Extracted JCAMP Spectrum
  50. 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. 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. 52. Thank you Email: williamsa@rsc.org ORCID: 0000-0002-2668-4821 Twitter: @ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams
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