This document discusses the need to move away from solely relying on "trusted sources" for scientific data and instead adopt a model based on transparency and provenance. It provides examples of projects that aim to make chemical data like melting points more open and transparent by curating data from various sources and recording experiments and findings in open notebooks. This allows inconsistencies and outliers in data to be identified and resolved over time through collaboration. The goal is to enable faster and better science through open sharing of data and methods.

1. New Forms of Scholarly Communication in Science The Role of Trust Special Libraries Association Jean-Claude Bradley Department of Chemistry Drexel University June 15, 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. Discovering outliers for melting points (stdev/average)

10. Investigating the m.p. inconsistencies of EGCG

11. Investigating the m.p. inconsistencies of cyclohexanone

12. Most popular data sources

13. Alfa Aesar donates melting points to the public

14. Open Melting Point Explorer (Andrew Lang)

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

16. Outliers for ethanol: Alfa Aesar and Oxford MSDS

17. Inconsistencies and SMILES problems within MDPI dataset

18. MDPI Dataset labeled with High Trust Level

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

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

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

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

23. 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

24. 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

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

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

27. Melting point prediction service

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

29. Using melting point for temperature dependent solubility prediction

30. Motivation: Faster Science,Better Science

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

32. TRUST PROOF

33. Crowdsourcing Solubility Data

34. Data provenance: From Wikipedia to…

35. …the lab notebook and raw data

36. Solubilities collected in a Google Spreadsheet

37. Web services for summary data (Andrew Lang)

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

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

43. Reaction Attempts Book

44. Reaction Attempts Book: Reactants listed Alphabetically

45. ONS Challenge Solubility Book cited for nanotechnology application

46. All ONS web services

47. For all Formats of ONS Projects

48. For all Formats of ONS Projects

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