Jean-Claude Bradley presents at the Special Libraries Association meeting on June 14, 2011 on the "International Year of Chemistry: Perils and Promises of Modern Communication in the Sciences- The Role of Trust". The talk mainly covers the problems with a trusted source based model for melting point data and demonstrates that an Open Data model including Open Notebook Science when necessary can be very helpful in curating datasets. Web services for experimental and predicted melting points are then reviewed.

1. International Year of Chemistry: Perils and Promises of Modern Communication in the Sciences The Role of Trust Special Libraries Association Jean-Claude Bradley Department of Chemistry Drexel University June 14, 2011

3. Merck Index

4. Chemical Vendor Catalogs (e.g. Sigma-Aldrich)

6. Promises for the Future Using technology, we can begin to replace the “trusted source” model with one based on transparency and provenance

7. The current state of transparency in scientific communication Case study of melting point data

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

9. The Chemical Information Validation Explorer (Andrew Lang)

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

11. Investigating the m.p. inconsistencies of EGCG

12. Investigating the m.p. inconsistencies of cyclohexanone

13. Most popular data sources

14. Alfa Aesar donates melting points to the public

15. Open Melting Point Explorer (Andrew Lang)

16. Outliers MDPI dataset EPI (donated all data to public also)

17. Outliers for ethanol: Alfa Aesar and Oxford MSDS

18. Inconsistencies and SMILES problems within MDPI dataset

19. MDPI Dataset labeled with High Trust Level

20. Open Melting Point Datasets Currently 20,000 compounds with Open MPs

21. Live curation on a public Google Spreadsheet of compounds with highest mp ranges (collaboration with Andrew Lang and Antony Williams)

22. Some melting points can’t be resolved only with literature: 4-benzyltoluene

23. The quest to resolve the melting point of 4-benzyltoluene: liquid at room temp and can be frozen <-30C

24. The quest to resolve the melting point of 4-benzyltoluene: ambiguous results upon heating but clearly remains a liquid at -15 C for 2 days in freezer

25. Further investigation into the literature for the melting point of 4-benzyltoluene Although a general description of method is provided the raw data are not

26. Because of broken provenance errors cascade through the literature Calculations in patent based on incorrect data

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

28. Melting point prediction service

29. Melting point predictions and measurements on iPhone/iPad (Andrew Lang and Alex Clark)

30. Using melting point for temperature dependent solubility prediction

31. Motivation: Faster Science,Better Science

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

33. TRUST PROOF

34. 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)

35. Crowdsourcing Solubility Data

36. Data provenance: From Wikipedia to…

37. …the lab notebook and raw data

38. Calculations Made Public on Google Spreadsheets

39. Interactive NMR spectra using JSpecView and JCAMP-DX

40. Raw Data As Images Splatter? Some liquid

41. YouTube for demonstrating experimental set-up

42. Solubilities collected in a Google Spreadsheet

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

44. Web services for summary data (Andrew Lang)

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

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

50. Reaction Attempts Book

51. Reaction Attempts Book: Reactants listed Alphabetically

52. ONS Challenge Solubility Book cited for nanotechnology application

53. Lulu.com Data Disks

54. All ONS web services

55. For all Formats of ONS Projects

57. Open Notebook Science offers an efficient way to make research transparent and discoverable