Jean-Claude Bradley presents on March 30, 2011 at the American Chemical Society on Rapid Dissemination of Chemical Information for people and machines using Open Notebook Science.

1. Rapid dissemination of chemical information for people and machines using Open Notebook Science American Chemical Society Meeting Jean-Claude Bradley Andrew Lang Department of Chemistry Drexel University Department of Mathematics Oral Roberts University March 30, 2011

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. TRUST PROOF

5. Strategy for an Open Notebook: First record then abstract structure In order to be discoverable use Google friendly formats (simple HTML, no login) In order to be replicable use free hosted tools (Wikispaces, Google Spreadsheets)

6. Crowdsourcing Solubility Data

7. ONS Challenge Judges

8. ONS Challenge Award Winners

9. Data provenance: From Wikipedia to…

10. …the lab notebook and raw data

11. Calculations Made Public on Google Spreadsheets

12. Interactive NMR spectra using JSpecView and JCAMP-DX

13. Raw Data As Images Splatter? Some liquid

14. YouTube for demonstrating experimental set-up

15. The importance of raw data availability Missed in a prior publication on solubility for this compound

16. Solubilities collected in a Google Spreadsheet

17. Rajarshi Guha’s Live Web Query using Google Viz API

18. Web services for summary data (Andrew Lang)

19. Web service calls from within a Google Spreadsheet for solubility measurement and prediction (Andrew Lang)

20. Integration of Multiple Web Services to Recommend Solvents for Reactions (Andrew Lang)

24. Reaction Attempts Book

25. Reaction Attempts Book: Reactants listed Alphabetically

26. ONS Challenge Solubility Book cited for nanotechnology application

27. Lulu.com Data Disks

28. Visualizing molecule-researcher connection maps reveals link between 2 Open Notebooks (Todd and Bradley) (Don Pellegrino)

29. The Intersection of Open Notebooks (Bradley/Todd) and IP implications Open Notebook could have blocked patent if done earlier

30. The Chemical Information Validation Sheet 567 curated and referenced measurements from Fall 2010 Chemical Information Retrieval course

31. The Chemical Information Validation Explorer (Andrew Lang)

32. Discovering outliers for melting points (stdev/average)

33. Investigating the m.p. inconsistencies of EGCG

34. Investigating the m.p. inconsistencies of cyclohexanone

35. Sigma-Aldrich, Acros and Wolfram Alpha apparently use the same sources for melting points

36. Sigma-Aldrich, Acros and Wolfram Alpha apparently use the same sources for boiling points

37. Sigma-Aldrich, Acros and Wolfram Alpha apparently DO NOT use the same sources for flash points

38. Most popular data sources

39. Alfa Aesar donates melting points to the public

40. Open Melting Point Explorer

41. Outliers MDPI dataset EPI (via ChemSpider)

42. Outliers Alfa Aesar

43. Inconsistencies and SMILES problems within MDPI dataset

44. MDPI Dataset labeled with High Trust Level

45. Open Melting Point Datasets

46. Open Random Forest modeling of Open Melting Point data using CDK descriptors (Andrew Lang) R2 = 0.78, TPSA and nHdon most important

47. Melting point prediction service

48. Using melting point for temperature dependent solubility prediction

49. Decanoic acid Water NaCl

50. Phrase searching for useful solubility applications

51. The challenge of modeling inorganic solubility openly

52. All ONS web services

53. Dynamic links to private tagged Mendeley collections (Andrew Lang)

54. For all Formats of ONS Projects

56. No information is lost as long as a link to the Open Notebook is captured