NSF workshop on sharing data in chemistry in Washington, DC on Oct 23, 2008.

1. Open Notebook Science Jean-Claude Bradley Oct 23, 2008 NSF eChemistry Workshop Associate Professor of Chemistry Drexel University

2. Motivation: Faster Science, Better Science

3. There are NO FACTS, only measurements embedded within assumptions Open Notebook Science maintains the integrity of data provenance by making assumptions explicit

4. Measuring Solubilities in Southampton with Cameron Neylon Sept 3, 2008 usefulchem.wikispaces.com/exp207

5. Investigating solubilities in organic solvents Boc-glycine vanillin glucose NaCl

6. The Results in a GoogleDoc reliable unreliable

7. The solubility of 4-chlorobenzaldehyde

8. Open Chemistry Crowdsourcing

9. UsefulChem Project: Open Primary Research in Drug Design using Web2.0 tools Docking Synthesis Testing Rajarshi Guha Indiana U JC Bradley Drexel U Phil Rosenthal UCSF (malaria) Dan Zaharevitz NCI (tumors) Tsu-Soo Tan Nanyang Inst.

10. Malaria Target: falcipain-2 involved in hemoglobin metabolism Dana.org

11. BLOG WIKI Mailing List GoogleDocs Architecture: Distributed, Interlinked and Redundant ChemSpider CDD FriendFeed Nature Precedings JoVE

12. Where’s the Beef?

13. Link to Lab Notebook Page in Wiki

14. Link to Molecules

15. Link to Docking Procedure (Rajarshi Guha)

16. Link to Docking Results: Lists of SMILES in GoogleDocs (Rajarshi Guha)

17. Link to Raw Data with JSpecView (data in JCAMP-DX format) (by Robert Lancashire)

18. Conclusion is Fully Supported

19. How did this experiment evolve? Third party timestamp

20. Comparing wiki page versions

21. Comparing Experiments Ugi Master Table

23. Mettler-Toledo MiniBlock System

24. Mettler-Toledo MiniMapper

25. XML reports from MiniMapper robot

26. GoogleDoc to program and report

27. Paper written on Wiki

28. References to papers, blog posts, lab notebook pages, raw data

29. Paper on Journal of Visualized Experiments (JoVE)

30. Pre-print on Nature Precedings

31. Outcome of Guha-Bradley-Rosenthal collboration