Accessing chemical health and safety data online using Royal Society of Chemistry resources
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Accessing chemical health and safety data online using Royal Society of Chemistry resources
Antony Williams, Valery Tkachenko, Colin Batchelor and Alexey Pshenichnov
ACS Indianapolis September 8th 2013
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Who uses…
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New Horizons….
• Let’s map together all historical chemistry data and build systems to integrate new data
• Heck, let’s integrate chemistry and biology data and add in disease data too
• Lets model the data and see if we can extract new relationships – quantitative and qualitative
• Let’s make it all available on the web
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What about this….
• We’re going to map the world
• We’re going to take photos of as many places as we can and link them together
• We’ll let people annotate and curate the map
• Then let’s make it available free on the web
• We’ll make it available for decision making
• Put it on Mobile Devices, Give it Away
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I’m from here…
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Wikipedia
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Wikipedia
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I care…I want to contribute…
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The Power of Contribution
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How do you spell Afonwen?
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Whoa…
• So the world can be mapped…
• We can enter a 3D environment within the map
• We can add annotations
• We can use the data, we can reference it, we can extract it, we can make decisions with it
• And we can do it on our lap, in our hands
• Let’s crowdsource chemistry
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New Horizons
• Build a structure-centric hub
• Aggregate structure-based data and integrate
• Link to additional data sources• Patents• Publications• Vendors• Models
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Chemistry Data is Everywhere
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RSC Chemical Data Resources
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• 29 million chemicals and growing
• Data sourced from >500 different sources
• Crowdsourced curation and annotation
• Deposition of new data
• Linked to prediction models
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ChemSpider and DDT
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ChemSpider and DDT
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ChemSpider and DDT
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ChemSpider and DDT
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ChemSpider and DDT
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ChemSpider and DDT
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ChemSpider and DDT
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ChemSpider and DDT
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…and even videos
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RSC Chemical Safety Resources
• RSC is one of the community’s primary supplier of online data about chemicals• UNDER SUBSCRIPTION• Journals• Bulletins• Text-searchable databases
• FREE DATABASE• ChemSpider
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Lab Hazards Bulletin
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Lab Hazards Bulletin
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Chemical Hazards in Industry
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Chemical Hazards in Industry
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Chemical Safety Newsbase
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DOSE
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DOSE
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“Chemistry”
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Chemistry in DOSE
• Text files and images
• But what about….• Download the chemical structure• Search the database by structure? By
substructure?• Use the data to produce data models?• Integrate to other databases for searching?
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So what is ultimately feasible?
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Use Structure Mapping to Link
• If every database is “structured” then all databases can be• Linked together• Integrated delivery• Structure searchable• Accessible via structured API
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Green Solvents
• Released 2011 for iOS. Sponsored by RSC.
• Reponse to ACS GCI report on greenness of solvents...• identified by attending scientist• available only as PDF• behind a login• listed by name only
• Free app, structure-centric
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How does the future sound???
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Thank YouEmail: [email protected]
Twitter: ChemConnector
Personal Blog: www.chemconnector.com
SLIDES: www.slideshare.net/AntonyWilliams