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