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ChemSpider: How the Wisdom of the Crowd Can Improve the Quality of Chemistry on the Internet
Overview ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Linked Data on the Web Taken from: Rafael Sidis’ Blog
Where Would You look?  What Do You Trust?
Lots of “Public Compound” Databases ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
What is a compound?
Connecting Chemistry on the Web ,[object Object],[object Object],[object Object]
Antony Williams vs Identifiers Passport ID Dad, Tony, others SSN Green Card License 5 email addresses ChemSpiderman (blog, Twitter account, Facebook, Friendfeed) OpenID … .
Aspirin vs Chemical Identifiers
Aspirin names and synonyms ,[object Object],[object Object],[object Object]
 
 
 
The Final Search Strategy
All Those Names, One Structure
Connections Can Lead Anywhere
The InChI Identifier
Multiple Layers
InChIStrings Hash to InChIKeys
Oleoylethanolamine
Search Engine Dependencies
Search Engine Dependencies
InChIs have traction…
Vancomycin
 
Vancomycin ,[object Object],[object Object]
What is ChemSpider? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Search Cholesterol
Search Cholesterol
Search Cholesterol
Search Cholesterol
Search Cholesterol
Search Cholesterol
Linked across the internet
Kyoto Encyclopedia of Genes and Genomes
Link off a structure in ChemSpider ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Links to Patents based on structure
Pubmed Articles Linked
Answering Questions for Chemists ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Complex Data and Information
ChemSpider Searches
ChemSpider Complex Searches
Chemistry on the Internet ,[object Object],[object Object]
Question Everything online: www.dhmo.org
Vancomycin
Vancomycin on ChemSpider
Vancomycin
Vancomycin Search Molecular SKELETON Search Full Molecule
Full  Skeleton  Search: 104 Hits
Full  Molecule  Search: 4 Hits
The InChI “Resolver”
The EXPERTS must get it right?!
Wikipedia, C&E News, PubChem ,[object Object]
Feedback from Steve Ritter ,[object Object],[object Object]
What About Digitonin?
CAS as an authority
The Blogging Community Participate
Collaborative Knowledge Management
Assertion and  Chemical Entities ,[object Object],[object Object],[object Object]
Crowd-sourcing Chemistry Curation ,[object Object]
Multi-level Curation and Approval Building a Structure Centric Community for Chemists
DailyMed
The Intention ,[object Object],[object Object],[object Object],[object Object]
Poor Representations
Lack of Stereochemisty
Simply Wrong
Missing Fragments?
Hmmmm….
Does it Matter? ,[object Object],[object Object],[object Object],[object Object]
The Process ,[object Object],[object Object],[object Object],[object Object],[object Object]
State of the Data
Tolinase: DailyMed on ChemSpider
OTHER Mentioned Chemicals
One Name – Multiple Structures NO Stereo  Full Stereo  Partial Stereo  Partial Stereo
Editing a Record ,[object Object]
 
Partial Stereochemistry
Loop of Assertions ,[object Object]
How bad can it get??? And who is right????
Name-Structure Pairs ,[object Object],[object Object],[object Object],[object Object]
ChemMantis ,[object Object],[object Object],[object Object]
Name-Structure Pairs
Species – linked to Wikipedia
Semantic Linking of Structures ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Outlinks…
Back to DailyMed
The Difference…
ChemMantis Markup
Species Markup
Dictionaries are Easily Enhanced ,[object Object],[object Object],[object Object],[object Object]
Expand Dictionaries
Where To From Here? ,[object Object],[object Object],[object Object]
If We Had Our Way… ,[object Object],[object Object],[object Object],[object Object]
Citizen Scientists
Become a Data Source
 
Synthesis Procedures
Links to Data or Deposit Data
ChemSpider Everywhere : Embed
ChemSpider Everywhere: Spectral Game
ChemSpider Everywhere Crowdsourced Curation of Spectra
ChemSpider Everywhere ChemMobi Building a Structure Centric Community for Chemists
ChemSpider Web Services
Linked Data on the Web Taken from: Rafael Sidis’ Blog
 
Linking to Resources  ,[object Object],[object Object]
It’s a long road ahead…
Conclusions ,[object Object],[object Object],[object Object],[object Object],[object Object]
Thank you [email_address] Twitter: ChemSpiderman www.chemspider.com/blog SLIDES: www.slideshare.net/AntonyWilliams

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Crowd-Sourcing Chemistry Data to Improve Quality Online