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Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
Open Notebook Science Web Services - ACS Spring 2011
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Open Notebook Science Web Services - ACS Spring 2011

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Jean-Claude Bradley presents on March 30, 2011 at the American Chemical Society on Rapid Dissemination of Chemical Information for people and machines using Open Notebook Science.

Jean-Claude Bradley presents on March 30, 2011 at the American Chemical Society on Rapid Dissemination of Chemical Information for people and machines using Open Notebook Science.

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Transcript

  • 1. Rapid dissemination of chemical information for people and machines using Open Notebook Science
    American Chemical Society Meeting
    Jean-Claude Bradley
    Andrew Lang
    Department of Chemistry
    Drexel University
    Department of Mathematics
    Oral Roberts University
    March 30, 2011
  • 2. Motivation: Faster Science,Better Science
  • 3. There are NO FACTS,
    only measurements embedded within assumptions
    Open Notebook Science maintains the integrity of data provenance by making assumptions explicit
  • 4. TRUST
    PROOF
  • 5. 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)
  • 6. Crowdsourcing Solubility Data
  • 7. ONS Challenge Judges
  • 8. ONS Challenge Award Winners
  • 9. Data provenance:
    From Wikipedia to…
  • 10. …the lab notebook and raw data
  • 11. Calculations Made Public on
    Google Spreadsheets
  • 12. Interactive NMR spectra using JSpecView and JCAMP-DX
  • 13. Raw Data As Images
    Splatter?
    Some liquid
  • 14. YouTube for demonstrating experimental set-up
  • 15. The importance of raw data availability
    Missed in a prior publication on solubility for this compound
  • 16. Solubilities collected in a Google Spreadsheet
  • 17. Rajarshi Guha’s Live Web Query using Google Viz API
  • 18. Web services for summary data
    (Andrew Lang)
  • 19. Web service calls from within a Google Spreadsheet for solubility measurement and prediction
    (Andrew Lang)
  • 20. Integration of Multiple Web Services to Recommend Solvents for Reactions
    (Andrew Lang)
  • 21.
  • 22.
  • 23.
  • 24. Reaction Attempts Book
  • 25. Reaction Attempts Book: Reactants listed Alphabetically
  • 26. ONS Challenge Solubility Book cited for nanotechnology application
  • 27. Lulu.com Data Disks
  • 28. Visualizing molecule-researcher connection maps reveals link between 2 Open Notebooks (Todd and Bradley)
    (Don Pellegrino)
  • 29. The Intersection of Open Notebooks (Bradley/Todd) and IP implications
    Open Notebook could have blocked patent if done earlier
  • 30. The Chemical Information Validation Sheet
    567 curated and referenced measurements from
    Fall 2010 Chemical Information Retrieval course
  • 31. The Chemical Information Validation Explorer
    (Andrew Lang)
  • 32. Discovering outliers for melting points (stdev/average)
  • 33. Investigating the m.p. inconsistencies of EGCG
  • 34. Investigating the m.p. inconsistencies of cyclohexanone
  • 35. Sigma-Aldrich, Acros and Wolfram Alpha apparently use the same sources for melting points
  • 36. Sigma-Aldrich, Acros and Wolfram Alpha apparently use the same sources for boiling points
  • 37. Sigma-Aldrich, Acros and Wolfram Alpha apparently
    DO NOT use the same sources for flash points
  • 38. Most popular data sources
  • 39. Alfa Aesar donates melting points to the public
  • 40. Open Melting Point Explorer
  • 41. Outliers
    MDPI
    dataset
    EPI (via ChemSpider)
  • 42. Outliers
    Alfa Aesar
  • 43. Inconsistencies and SMILES problems within MDPI dataset
  • 44. MDPI Dataset labeled with High Trust Level
  • 45. Open Melting Point Datasets
  • 46. Open Random Forest modeling of Open Melting Point data using CDK descriptors
    (Andrew Lang)
    R2 = 0.78, TPSA and nHdon most important
  • 47. Melting point prediction service
  • 48. Using melting point for temperature dependent solubility prediction
  • 49. Decanoic acid
    Water
    NaCl
  • 50. Phrase searching for useful solubility applications
  • 51. The challenge of modeling inorganic solubility openly
  • 52. All ONS web services
  • 53. Dynamic links to private tagged
    Mendeley collections
    (Andrew Lang)
  • 54. For all Formats of ONS Projects
  • 55. Conclusions
    • Abstraction of ONS experimental data into a clear semantic format can be done quickly and easily and greatly leverages the utility of the data
    • 56. No information is lost as long as a link to the Open Notebook is captured

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