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ChemSpider – Hosting, Linking and Curating Chemistry Data for the
Community Valery Tkachenko
SLA Meeting, June 2011
Chemistry on the Internet
100s of websites hosting chemistry-related data Chemistry information is generally “compound-based”
Chemical “structures” Identifiers, names and synonyms Properties Analytical data How to synthesize Articles, patents, safety information
Chemistry “language and dialects”
Dialects describing chemicals
A Pragmatic Vision
“Build a Structure Centric Community”
Integrate chemistry across the internet based on “chemical structure”
A “structure-based hub” to information and data Let chemists contribute their own data Allow the community to curate & annotate data
www.chemspider.com
Answering Questions for Chemists 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 Aspirin? What is the NMR spectrum of Benzoic Acid? What are the safety handling issues for toluene?
Search for a Chemical…by name
Available Information… Linked to chemical vendors, safety data, toxicity,
metabolism…
Available Information….
ChemSpider Today
Over 26 million unique chemicals Over 420 data sources Grows daily – community and RSC depositions Community annotation and curation
We curate, edit, change, enhance data daily
Three Years of Experience Internet-based chemistry is a mess!
Public compound databases are contaminated
The annotation/curation of data online is difficult
Most database hosts are non-responsive to feedback – “We are a host/repository of data”
Who cares? We all should!!!
Linked Data on the Web
Where is chemistry online? Encyclopedic articles (Wikipedia) Chemical vendor databases Metabolic pathway databases Property databases Patents with chemical structures Drug Discovery data Scientific publications Compound aggregators Blogs/Wikis and Open Notebook Science
What is the Structure of Vitamin K1?
What is the Structure of Vitamin K1?
Chemical Abstracts“Common Chemistry” Database
Wikipedia
Internet-Based Chemistry is a Mess
Algorithms can get you so far
Human curation is necessary
Only the crowds can help with big data… ChemSpider is over 26 million compounds
Imagine if we worked together to create a centralized validated structure-name dictionary! Enhances text-mining, searching, linking…
Search “Vitamin H”
Search “Vitamin H”
“Curate” Identifiers
“Curate” Identifiers
“Curate” Identifiers
Crowd-sourcing Chemistry Curation
Crowd-sourced curation: identify/tag errors, edit names, synonyms, identify records to deprecate
“Curate” Identifiers
General curation activities Remove incorrect names Correct spellings Add multilingual names Add alternative names
In 3 years over 1 million structure-identifier relationships have been validated – robotically and manually
130 people have participated in validation or annotation. “Crowds” can be quite small!
Vancomycin – Curate This!!!
Vancomycin on ChemSpider 1 compound – 3 days
Crowdsourced “Annotations”
Users can add Descriptions/Syntheses/Commentaries Links to articles Spectral data Photos MP3 files Videos
Multimedia Content Holder
Gaming for Validation of Spectra
Crowdsourced Validation of Spectra
“Game-based” Validation of Data
ChemSpider SyntheticPages
Sharing Our Activities
Presently defining approaches with other public compound databases to share results of curation activities
Member of large European project to link data from the Life Sciences. Sharing results of curation is essential
Making curation and contribution interfaces Mobile.
Thank you
Email: [email protected] Twitter: ChemConnectorBlog: www.chemspider.com/blogPersonal Blog: www.chemconnector.comSLIDES: www.slideshare.net/AntonyWilliams
