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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
Unknown Perils of the Past Before online databases (early 90s) searching for properties like melting points using ONE “trusted source” was practical ,[object Object]
Merck Index
Chemical Vendor Catalogs (e.g. Sigma-Aldrich)
Peer-Reviewed Journals,[object Object]
Promises for the Future Using technology, we can begin to replace the “trusted source” model with one based on transparency and provenance
The current state of transparency in scientific communication Case study of melting point data
The Chemical Information Validation Sheet  567 curated and referenced measurements from  Fall 2010 Chemical Information Retrieval course
Discovering outliers for melting points (stdev/average)
Investigating the m.p. inconsistencies of EGCG
Investigating the m.p. inconsistencies of cyclohexanone
Most popular data sources
Alfa Aesar donates melting points to the public
Open Melting Point Explorer (Andrew Lang)
Outliers MDPI  dataset EPI (donated all data to public also)
Outliers for ethanol: Alfa Aesar and Oxford MSDS
Inconsistencies and SMILES problems within MDPI dataset
MDPI Dataset labeled with High Trust Level
Open Melting Point Datasets Currently 20,000 compounds with Open MPs
Live curation on a public Google Spreadsheet of compounds with highest mp ranges (collaboration with Andrew Lang and Antony Williams)
Some melting points can’t be resolved  only with literature: 4-benzyltoluene
The quest to resolve the melting point  of 4-benzyltoluene: liquid at room temp  and can be frozen <-30C
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
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
Because of broken provenance errors cascade through the literature  Calculations in patent based on incorrect data
Open Random Forest modeling of Open Melting Point data using CDK descriptors (Andrew Lang) R2 = 0.78, TPSA and nHdon most important
Melting point prediction service
Melting point predictions and measurements on iPhone/iPad (Andrew Lang and Alex Clark)
Using melting point for temperature dependent solubility prediction
Motivation: Faster Science,Better Science
There are NO FACTS,  only measurements embedded within assumptions Open Notebook Science maintains the integrity of data provenance by making assumptions explicit
TRUST PROOF
Crowdsourcing Solubility Data
Data provenance:  From Wikipedia to…
…the lab notebook and raw data
Solubilities collected in a Google Spreadsheet
Web services for summary data (Andrew Lang)
Web service calls from within a Google Spreadsheet for solubility measurement and prediction (Andrew Lang)
Integration of Multiple Web Services to Recommend Solvents for Reactions (Andrew Lang)
Reaction Attempts Book
Reaction Attempts Book: Reactants listed Alphabetically
ONS Challenge Solubility Book cited for nanotechnology application
All ONS web services
For all Formats of ONS Projects

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Bradley SLA Talk on Open Melting Point Collections