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Crowdsourced Curation of Chemistry Data

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US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

Crowdsourced Curation of Chemistry Data attempts to address issues with the quality of online chemistry data through community curation on ChemSpider. The document discusses how most public chemistry databases contain incorrect or contaminated data. It proposes allowing users to contribute data, and the community to curate/correct data on ChemSpider. Over 1 million structure-identifier relationships have been validated through both automated and manual curation by over 130 individuals.

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Crowdsourced Curation of Chemistry Data. How Bad is Online Chemistry Data? Antony Williams Wolfram Summit, September 2010
A Pragmatic Vision ,[object Object],[object Object],[object Object],[object Object],[object Object]
www.chemspider.com
We Answer Questions for Chemists ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Search for a Chemical…by name
Available Information… ,[object Object]
Available Information….
Search for chemicals
ChemSpider Today ,[object Object],[object Object],[object Object],[object Object],[object Object]
Linked Data on the Web
Three Years of Experience ,[object Object],[object Object],[object Object],[object Object],[object Object]
Where is chemistry online? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
What is the Structure of Vitamin K?
MeSH – Medical Subject Headings ,[object Object]
What is the Structure of Vitamin K1?
What is the Structure of Vitamin K1?
Chemical Abstracts “Common Chemistry” Database
Wikipedia
 
Incorrect Structures
Wow!
Lack of Stereochemistry
Does stereochemistry matter? ,[object Object]
 
 
 
PubChem
 
[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
ChEBI – Manual Curation
 
 
 
What’s Methane?
What’s Methane?
What ELSE is Methane???
The EXPERTS must get it right?!
Wikipedia, C&E News, PubChem ,[object Object]
Internet-Based Chemistry is a Mess ,[object Object],[object Object],[object Object]
Search “Vitamin H”
Search “Vitamin H”
“ Curate” Identifiers
“ Curate” Identifiers
“ Curate” Identifiers
“ Curate” Identifiers ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Crowdsourced “Annotations” ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Data Validation – Not Vitamin K1
Data Validation – Not Beclamethasone Dipropionate DailyMed Article
Data Validation …NOT Cholesterol
Data Validation – ONE Cymarin Question Quality in Big Databases
First request to Database Hosts! ,[object Object]
Second request to Database Hosts! Show Comments
Always Question Online Chemistry
Thank you Email: williamsa@rsc.org Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams

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