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Open Notebook Science Jean-Claude Bradley Oct 23, 2008 NSF eChemistry Workshop Associate Professor of Chemistry Drexel University
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
Measuring Solubilities in Southampton with Cameron Neylon Sept 3, 2008 usefulchem.wikispaces.com/exp207
Investigating solubilities in organic solvents Boc-glycine vanillin glucose NaCl
The Results in a GoogleDoc reliable unreliable
The solubility of 4-chlorobenzaldehyde
Open Chemistry Crowdsourcing
UsefulChem Project:  Open Primary Research in Drug Design using Web2.0 tools Docking Synthesis Testing Rajarshi Guha Indiana U JC Bradley Drexel U Phil Rosenthal UCSF (malaria) Dan Zaharevitz NCI (tumors) Tsu-Soo Tan Nanyang Inst.
Malaria Target: falcipain-2  involved in hemoglobin metabolism Dana.org
BLOG WIKI Mailing List GoogleDocs Architecture: Distributed, Interlinked and Redundant   ChemSpider CDD FriendFeed Nature Precedings JoVE
Where’s the Beef?
Link to Lab Notebook Page in Wiki
Link to Molecules
Link to Docking Procedure  (Rajarshi Guha)
Link to Docking Results:  Lists of SMILES in GoogleDocs  (Rajarshi Guha)
Link to Raw Data with JSpecView (data in JCAMP-DX format) (by Robert Lancashire)
Conclusion is Fully Supported
How did this experiment evolve? Third party timestamp
Comparing wiki page versions
Comparing Experiments Ugi Master Table
Concentration (0.4, 0.2, 0.07 M) Solvent (methanol, ethanol, acetonitrile, THF) Excess of some reagents (1.2 eq.) Reaction to Optimize
Mettler-Toledo MiniBlock System
Mettler-Toledo MiniMapper
XML reports from MiniMapper robot
GoogleDoc to program and report
Paper written on Wiki
References to papers, blog posts, lab notebook pages, raw data
Paper on Journal of Visualized Experiments (JoVE)
Pre-print on Nature Precedings
Outcome of Guha-Bradley-Rosenthal collboration
Acknowledgements Khalid Mirza (Drexel) Kevin Owens (Drexel) Tim Bohinsky (Drexel) James Giammarco (Drexel) Tom Osborne (Mettler-Toledo) Antony Williams (ChemSpider) Andrew Lang (Oral Roberts U.) Cameron Neylon (Southampton U.)

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