accessing chemical health and safety data online using royal society of chemistry resources

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

Who uses…

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

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

I’m from here…

Wikipedia

Wikipedia

I care…I want to contribute…

The Power of Contribution

How do you spell Afonwen?

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

New Horizons

• Build a structure-centric hub

• Aggregate structure-based data and integrate

• Link to additional data sources• Patents• Publications• Vendors• Models

Chemistry Data is Everywhere

RSC Chemical Data Resources

• 29 million chemicals and growing

• Data sourced from >500 different sources

• Crowdsourced curation and annotation

• Deposition of new data

• Linked to prediction models

ChemSpider and DDT

ChemSpider and DDT

ChemSpider and DDT

ChemSpider and DDT

ChemSpider and DDT

ChemSpider and DDT

ChemSpider and DDT

ChemSpider and DDT

…and even videos

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

Lab Hazards Bulletin

Lab Hazards Bulletin

Chemical Hazards in Industry

Chemical Hazards in Industry

Chemical Safety Newsbase

DOSE

DOSE

“Chemistry”

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?

So what is ultimately feasible?

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

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

How does the future sound???

Thank YouEmail: williamsa@rsc.org

Twitter: ChemConnector

Personal Blog: www.chemconnector.com

SLIDES: www.slideshare.net/AntonyWilliams