This presentation was given at Duke University to a class of students interested in how chemical information on the internet is proliferating and is linking to enable discoverability.

1. ChemSpider – The Free Chemistry
Database for the Community
Antony Williams
Duke University, September 17th 2012

2. We Have …Too Much Data!!!

3. The World of Online Chemistry
 Property databases
 Compound aggregators
 Screening assay results
 Scientific publications
 Encyclopedic articles (Wikipedia)
 Metabolic pathway databases
 ADME/Tox data – eTOX for example
 Blogs/Wikis and Open Notebook Science
 Contributing Open Source code to projects

4. ChemSpider
 The Free Chemical Database
 A central hub for chemists to source information
 >28 million unique chemical records
 Aggregated from >400 data sources
 Chemicals, spectra, CIF files, movies, images,
podcasts, links to patents, publications,
predictions
 A central hub for chemists to deposit & curate data

5. We Want to Answer Questions
 Questions a chemist might ask…
 What is the melting point of n-heptanol?
 What is the chemical structure of Xanax?
 Chemically, what is phenolphthalein?
 What are the stereocenters of cholesterol?
 Where can I find publications about xylene?
 What are the different trade names for Ketoconazole?
 What is the NMR spectrum of Aspirin?
 What are the safety handling issues for Thymol Blue?

6. I want to know about “Vincristine”

7. Vincristine: Identifiers and Properties

8. Vincristine: Vendors and Sources

9. Vincristine: Patents

10. Vincristine: Articles

11. ChemSpider : Spectra Linked

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

13. Data Uploading – YOU HELP
 Locate the structure of interest and deposit
spectrum

14. Multiple Spectra for One Structure

15. ChemSpider ID 24528095 H1 NMR

16. ChemSpider ID 24528095 C13 NMR

17. ChemSpider ID 24528095 HHCOSY

18. Spectra Linked

19. CURATION Search “Vitamin H”

20. “Curate” Identifiers

21. “Curate” Identifiers

22. “Curate” Identifiers

23. The InChI Identifier

24. Multiple Layers

25. InChIStrings Hash to InChIKeys

26. Vancomycin – Search the Internet

27. Vancomycin
Search Molecular Search Full Molecule
SKELETON

28. Searches: The INTERNET

29. Validated Names for Searching…

30. And InChIs…

31. ChemSpider Interface

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

34. Spectral Game

35. Increasing Complexity

36. Structure Database Lookup

37. ChemSpider SyntheticPages

38. ChemSpider Everywhere : ChemMobi

39. SpectralGame in the hand

40. ChemSpider Resources for Chemistry

41. Conclusions
 ChemSpider is a FREE resource for the community
 Grows daily with new data – do you have any to
share?
 Concerned about data quality! YOU SHOULD BE!
 Crowdsourced and algorithmic curation is working
 API is available to access data – any informatics
people want access??
 If you want hands on training I can come and give it

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