How An Online Resource Of Chemical Compounds Reaction Syntheses And Property Data Can Support Green Chemistry

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ChemSpider is an online database containing in excess of 20 million chemical compounds and associated experimental and predicted physicochemical data, reaction synthesis details and analytical data. A …

ChemSpider is an online database containing in excess of 20 million chemical compounds and associated experimental and predicted physicochemical data, reaction synthesis details and analytical data. A significant amount of the data contained within the database has been harvested and collated from a number of inventory systems and integrated to provide a centralized resource for the community. The ChemSpider database has the added benefit of being available for community deposition, annotation and curation. As a result it offers the potential for researchers to share their latest research with the public and participate in the creation of a rich resource of chemistry related information for the Green Chemistry community. This presentation will provide an overview of present capabilities and discuss the future vision for the platform.

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  • 1. ChemSpider: How an online resource of chemical compounds, reaction syntheses, and property data can support green chemistry
  • 2. A Pragmatic Vision
      • “ Build a Structure Centric Community to
      • Serve Chemists”
      • Integrate chemical structure data on the web
      • Create a “structure-based hub” to information and data
      • Provide access to structure-based “algorithms”
      • Let chemists contribute their own data
      • Allow the community to curate/correct data
  • 3. Answer Questions
    • Questions a chemist might ask…
      • What is the melting point of n-heptanol?
      • What is the chemical structure of Xanax?
      • Chemically, what is phenolphthalein?
      • What are the stereocenters of cholesterol?
      • Where can I find publications about xylene?
      • What are the different trade names for Ketoconazole?
      • What is the NMR spectrum of Aspirin?
      • What are the safety handling issues for Thymol Blue?
  • 4. Resourcing structure-based info
  • 5. Resourcing structure-based info
  • 6. What is Levulinic Acid?
  • 7. Basic Info
  • 8. Wikipedia and External Links
  • 9. External Links to Data
  • 10. SureChem Patent Integration
  • 11. Google Patent Integration
  • 12. Access to Articles
    • RSC Journals
    • RSC Books
    • PubMed
    • Google Scholar
    • Google Books
    • Microsoft Academic Search
  • 13. Access to Articles
  • 14. Google Scholar
  • 15. RSC Databases
    • Direct links into six Royal Society of Chemistry databases
      • Mass Spectrometry Bulletin
      • Laboratory Hazards Bulletin
      • Methods in Organic Synthesis
      • Catalysts and Catalyzed Reactions
      • Natural Product Updates
      • Analytical Abstracts
  • 16. Experimental and Predicted Properties
  • 17. Experimental and Predicted Properties
  • 18. Experimental and Predicted Properties
  • 19. Data Slices
    • Data Segregation tags will shortly be introduced so that chemicals can be segregated:
      • Elements
      • Natural Products
      • Antibiotics
      • Drugs
      • Catalysts
      • Green chemicals
      • Not an ontology but an effective segregation
  • 20. Reactions on the Internet
    • ChemSpider intends to be a high-quality source of structure-based information
    • What of reactions?
  • 21. Reactions on the Internet
    • ChemSpider intends to be a high-quality source of structure-based information
    • What of reactions?
    • Reactions on the Internet today include
      • Focused websites: e.g : OrgSyn, OrgChem portal
      • Wikipedia
      • Blogs
      • Web-based access to commercial DBs
  • 22.  
  • 23. Org Prep Daily (Blog)
  • 24. ChemSpider SyntheticPages
  • 25. ChemSpider SyntheticPages
  • 26. Submission process
    • Register as a user
    • Use the Submit button and fill in the fields…
  • 27. Submission Process
    • Submissions reviewed by editorial board
    • Published as is or comments sent to author
    • Online Peer Review process
    • Data supported include web movies, images, live spectra etc.
  • 28. Entity-Extraction, Mark-up, Annotate
  • 29. Semantic Markup: Project Prospect
  • 30. Success Depends on Dictionaries Link to a Structure or the Right Structure?
  • 31. Name-Structure Pairs
  • 32. Semantic Linking of Structures
    • What would you want to link off a structure?
      • Chemical suppliers
      • Other publications
      • Analytical Data
      • Related Reactions
      • Wikipedia
      • Patents
      • “ Everything”
  • 33. Can I Submit My Reactions?
    • Most chemistry is UN published and all attempted reactions can be valid additions - “Journal of Attempted Reactions”
    • Commercial databases host abstracted reactions
    • Are published reactions copyrighted? RSC does not consider a simple reaction as copyrighted and adding to CSP is not infringement.
    • The depositor is responsible for
  • 34. Editorial Team
    • Peter Scott, Kevin Booker-Milburn, Steve Caddick (original team) and Martin Walker and Jean-Claude Bradley – five synthetic organic chemists
    • Presently accepting submissions
    • Segregation/tagging for various subsets of chemistry under design. “Green Chemistry” reactions makes sense
  • 35. ChemSpider for Green Chemistry
    • ChemSpider is presently building “sliced environments”
      • “ ChemSpider Elements”
      • “ ChemSpider Education”
      • “ ChemSpider Environmental Science”
    • Green chemistry is a data slice and a subset of functionality initially.
      • Needs the community to identify/tag chemicals of interest
      • Needs the community to help define functionality
  • 36. ChemSpider Green Chemistry
    • Green chemistry is a data slice and a subset of functionality initially.
      • Needs the community to identify/tag chemicals of interest
      • Needs the community to help define functionality
    • Compound tagging will be exposed shortly. A simple user interface for tagging/segregating
    • Anybody interested in helping to set the vision for ChemSpider Green Chemistry?
  • 37. Chemistry on the Internet FUTURE
    • The semantic web for chemistry is in place
    • Crowdsourced contributions are commonplace
    • Chemists will search by structure/substructure
    • Chemistry articles indexed and searchable
    • Reduced number of searches to find data
    • Data are integrated – compounds, vendors, syntheses, data, publications and patents
    • A world of Open Access and Open Data
  • 38. ChemSpider demos and training
    • ChemSpider demos at booth 301: Royal Society of Chemistry
    • Hands-on ChemSpider Training
    • Room:  110 
    • Location:   Moscone Center
    • Date:   Monday 22 nd March  
    • Time:   4:00 PM - 6:00 PM
  • 39. Thank you [email_address] Twitter: ChemSpiderman www.chemspider.com/blog SLIDES: www.slideshare.net/AntonyWilliams