Citizen Scientists and Their Contributions to Internet Based Chemistry

  • 1,972 views
Uploaded on

This is a presentation I gave to a group of students at Drexel University via webex and skype. This is the Powerpoint presentation component but it was intersected with a live demo of multiple online …

This is a presentation I gave to a group of students at Drexel University via webex and skype. This is the Powerpoint presentation component but it was intersected with a live demo of multiple online databases. The movie of the presentation is online at SciVee here: http://www.scivee.tv/node/14770

More in: Technology , Education
  • Full Name Full Name Comment goes here.
    Are you sure you want to
    Your message goes here
    Be the first to comment
No Downloads

Views

Total Views
1,972
On Slideshare
0
From Embeds
0
Number of Embeds
0

Actions

Shares
Downloads
18
Comments
0
Likes
1

Embeds 0

No embeds

Report content

Flagged as inappropriate Flag as inappropriate
Flag as inappropriate

Select your reason for flagging this presentation as inappropriate.

Cancel
    No notes for slide

Transcript

  • 1. Citizen Scientists and Their Contributions to Internet Based Chemistry
  • 2. Citizen Scientists Enable the Web
    • Who is writing about chemical compounds on Wikipedia?
    • Who is writing critical reviews of Chemistry online?
    • Who is blogging about chemistry on the web?
  • 3. Org Prep Daily (Blog)
  • 4. Encyclopedic Articles (Wikipedia)
  • 5. Chemistry online – An Overview
    • Encyclopedic articles (Wikipedia)
    • Chemical vendor databases
    • Metabolic pathway databases
    • Property databases
    • Chemical Synthesis procedures
    • Scientific publications
    • Chemical vendors
    • Blogs
    • Wikis
    • Open Notebook Science
  • 6. What and who do you trust?
  • 7. Compounds and Identifiers
  • 8. What is ChemSpider?
    • ChemSpider is:
      • Building a Structure Centric Community for Chemists
      • >23 million compounds, ca. 250 data sources
      • A deposition and curation platform
      • A publishing platform for the community
      • Grows daily – more depositions, more links, more data sources
  • 9. Search Cholesterol
  • 10. Search Cholesterol
    • Perform Real Search on Cholesterol
  • 11. Link off a structure in ChemSpider
      • Chemical suppliers
      • Other publications
      • Analytical Data
      • Related Reactions
      • Wikipedia
      • Patents
      • “ Everything”
  • 12. Answering Questions for Chemists
    • Questions a chemist might ask…
      • What is the melting point of n-butanol?
      • 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?
  • 13. What is Flibanserin?
  • 14. What is the structure of Flibanserin?
  • 15. What is the structure of Flibanserin?
  • 16. Complex Data and Information
  • 17. Various Searches
    • Structure searching
    • Substructure searching
    • Subset searching – choose from 200 data sources
    • Property searching
    • Searches are used in various ways by different types of chemists…
  • 18. ChemSpider Searches
  • 19. ChemSpider Searches
  • 20. Aspirin On Wikipedia
  • 21. Aspirin names and synonyms
    • Text searches depend on correct association
    • 335 suggested identifiers for Aspirin just on PubChem!
    • Disambiguation dictionaries are necessary
  • 22.  
  • 23.  
  • 24.  
  • 25. The Final Search Strategy
  • 26. All Those Names, One Structure
  • 27. The InChI Identifier
  • 28. Multiple Layers
  • 29. InChIStrings Hash to InChIKeys
  • 30. Oleoylethanolamine
  • 31. Search Engine Dependencies
  • 32. Search Engine Dependencies
  • 33. Vancomycin
  • 34. Vancomycin on PubChem
  • 35. Methane on PubChem
  • 36. Question Everything online: www.dhmo.org
  • 37. Vancomycin on ChemSpider
  • 38. Vancomycin
  • 39. Vancomycin Search Molecular SKELETON Search Full Molecule
  • 40. The EXPERTS must get it right?!
  • 41. Wikipedia, C&E News, PubChem
    • C&E News (from ACS)
  • 42. Citizen Scientists
  • 43. Crowd-sourcing Chemistry Curation
    • Crowd-sourced curation: identify/tag errors, edit names, synonyms, identify records to deprecate
  • 44. Curate Fostriecin
    • Search Fostriecin on ChemSpider
    • Curate it
  • 45. Become a Data Source
  • 46.  
  • 47. Synthesis Procedures
  • 48. Links to Data or Deposit Data
  • 49. Upload Spectral Data, OPEN Data?
  • 50. Semantic Mark-up for Chemistry
    • Semantic mark-up for chemistry is here
      • RSC project prospect (structure linking, IUPAC Gold Book ontology and other ontologies). Based on the OSCAR system
      • ChemSpider Journal of Chemistry
      • Nature publishing group compound linking
  • 51. ChemMantis and CJOC
  • 52. Name-Structure Pairs
  • 53. Deposit Structures
  • 54. Species – linked to Wikipedia
  • 55. In Development ChemSpider Synthesis
    • ChemSpider Synthesis will be a home for all things “synthetic”
    • An online resource for synthetic procedures from blogs, other online resources, RSC supplementary info, other publishers etc.
    • Public peer-review and feedback for synthetic procedures
  • 56. Online Journals and Live Data
  • 57. ChemSpider Everywhere : Embed
  • 58. ChemSpider Everywhere: Spectral Game
  • 59. ChemSpider Everywhere Crowdsourced Curation of Spectra
  • 60. ChemSpider Everywhere ChemMobi
  • 61. People Make Change Happen You are invited..
    • Curate ChemSpider data and link to us
    • Deposit your data with us
      • Structures
      • Spectra
      • Synthesis procedures
    • ChemSpider Synthesis is under development
  • 62. Thank you [email_address] Twitter: ChemSpiderman www.chemspider.com/blog SLIDES: www.slideshare.net/AntonyWilliams