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Checking, Curating And Qualifying Chemistry
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Checking, Curating And Qualifying Chemistry


A presentation given at UNC Chapel Hill regarding Online Chemistry Resources and how ChemSPider and Chemmantis are contributing.

A presentation given at UNC Chapel Hill regarding Online Chemistry Resources and how ChemSPider and Chemmantis are contributing.

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  • 1. Qualifying Online Information Resources for Chemists Antony Williams
  • 2. The Changing Scope of My Roles and Information Access
    • Postdoctoral position, NRC, Canada (1988-1990)
    • NMR Facility Director, University of Ottawa (1990-1991)
    • NMR Technology Leader, Eastman-Kodak (1991-1997).
    • VP and Chief Science officer for ACD/Labs, a commercial scientific software company (1997-2007).
    • Consultant to cheminformatics/scientific software companies, publishers, academia
    • “ ChemSpiderman” – host of a rich resource of Free Access web-based information for chemists.
  • 3. Access to Information
    • For me…
      • PhD : Libraries primary source of information
      • PostDoc/Academia: Libraries and librarians
      • Eastman Kodak: Software tools and databases
      • Kodak and ACD/Labs: Replaced by the internet
      • Today: The Internet enhanced by a network of collaborators…
      • Librarians have become gurus in using software systems to resource information
  • 4. The Language of Chemistry
    • My language….
  • 5. And its dialects….
  • 6. As a chemist…
    • I look for information about chemicals/chemistry
      • What is a particular structure ?
      • What alternative names/identifiers?
      • Reaction synthesis?
      • Physical properties?
      • Analytical data?
      • Purchase?
      • Tell me more?
      • Similar stuff – what other compounds are “like” mine?
  • 7. Searching and Reading Articles…
    • Searching articles based on chemical structure and substructure is very expensive.. but is changing
    • The web IS “tool-ready” so when will publishers deliver?
      • Structures can be shown
      • Spectra can be interactive
      • Graphics don’t need to be static
      • Publishers can enhance their articles (Project Prospect from the RSC is an example)
  • 8. Publications
  • 9. Enable Electronic Articles…
    • Structures are the language of chemistry
    • Show structures to chemists and search/link from there…
  • 10. Allow Integration…
  • 11. And Extend to Patents…
  • 12. What can be done?
  • 13. Blogs, Wikis, Forums and Collaborative Science
    • I have two blogs, one forum and a full blog reader…
      • (ChemConnector)
    • They are catalytic for collaborations, getting questions answered, garnering comments and feedback
    • There are upsides and downsides:
  • 14. Collaborative Knowledge Management for Chemists – Wikipedia, Built by a Network
  • 15. Wikipedia Chemistry Curation project
    • Only ca. 5000 organic structures
    • A year of work for a team of 6 people
    • Many errors removed in the process.
    • Slow and torturous process
    • CAS collaborating in the process
  • 16. Wikipedia via ChemSpider …
  • 17. The Quality of Data Online…
    • Content is king – quality costs. Curation is expensive!
    • Data online are “filthy”.
      • Gathering data is the “easy part”
      • Structures are COMMONLY incorrect
    • Informatics tools exist already
      • Hold millions of structures and associated data
      • Structure/substructure/text searching
      • Data downloads, data uploads, editing, annotation
  • 18. Caution! Question Everything!
  • 19. Question Everything
  • 20. Quality of Structures!!!
  • 21. Quality of Structures
  • 22. InChIs Structure but NOT substructure
  • 23. Conclusions
    • The internet enables chemistry – and at a reduced cost
    • Web 2.0 is here and improving quality – to benefit 3.0
    • Question Quality!
    • Crowdsourcing for expansion, curation and integration
    • Classical models may die quite quickly – business models must change soon or fail
    • Publishers – heed the profileration of InChIs for Chemistry
  • 24. The ChemSpider Journal – 12/2008