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ChemSpider: How an online resource of chemical compounds, reaction syntheses, and property data can support green chemistry
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A Pragmatic Vision“Build a Structure Centric Community to
Serve Chemists”
Integrate chemical structure data on the web Create a “structure-based hub” to information and
data Provide access to structure-based “algorithms” Let chemists contribute their own data Allow the community to curate/correct data
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Answer Questions
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 Ketoconazole? What is the NMR spectrum of Aspirin? What are the safety handling issues for Thymol Blue?
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Resourcing structure-based info
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Resourcing structure-based info
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What is Levulinic Acid?
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Basic Info
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Wikipedia and External Links
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External Links to Data
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SureChem Patent Integration
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Google Patent Integration
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Access to Articles
RSC Journals RSC Books PubMed Google Scholar Google Books Microsoft Academic Search
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Access to Articles
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Google Scholar
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RSC Databases
Direct links into six Royal Society of Chemistry databases Mass Spectrometry Bulletin Laboratory Hazards Bulletin Methods in Organic Synthesis Catalysts and Catalyzed Reactions Natural Product Updates Analytical Abstracts
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Experimental and Predicted Properties
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Experimental and Predicted Properties
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Experimental and Predicted Properties
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Data Slices
Data Segregation tags will shortly be introduced so that chemicals can be segregated: Elements Natural Products Antibiotics Drugs Catalysts Green chemicals
Not an ontology but an effective segregation
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Reactions on the Internet
ChemSpider intends to be a high-quality source of structure-based information
What of reactions?
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Reactions on the Internet
ChemSpider intends to be a high-quality source of structure-based information
What of reactions?
Reactions on the Internet today include Focused websites: e.g : OrgSyn, OrgChem
portal Wikipedia Blogs Web-based access to commercial DBs
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Org Prep Daily (Blog)
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ChemSpider SyntheticPages
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ChemSpider SyntheticPages
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Submission process Register as a user Use the Submit button and fill in the fields…
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Submission Process
Submissions reviewed by editorial board
Published as is or comments sent to author
Online Peer Review process
Data supported include web movies, images, live spectra etc.
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Entity-Extraction, Mark-up, Annotate
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Semantic Markup: Project Prospect
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Success Depends on Dictionaries
Link to a Structure or the Right Structure?
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Name-Structure Pairs
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Semantic Linking of Structures
What would you want to link off a structure? Chemical suppliers Other publications Analytical Data Related Reactions Wikipedia Patents “Everything”
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Can I Submit My Reactions?
Most chemistry is UNpublished and all attempted reactions can be valid additions - “Journal of Attempted Reactions”
Commercial databases host abstracted reactions
Are published reactions copyrighted? RSC does not consider a simple reaction as copyrighted and adding to CSP is not infringement.
The depositor is responsible for
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Editorial Team
Peter Scott, Kevin Booker-Milburn, Steve Caddick (original team) and Martin Walker and Jean-Claude Bradley – five synthetic organic chemists
Presently accepting submissions
Segregation/tagging for various subsets of chemistry under design. “Green Chemistry” reactions makes sense
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ChemSpider for Green Chemistry
ChemSpider is presently building “sliced environments” “ChemSpider Elements” “ChemSpider Education” “ChemSpider Environmental Science”
Green chemistry is a data slice and a subset of functionality initially. Needs the community to identify/tag chemicals
of interest Needs the community to help define
functionality
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ChemSpider Green Chemistry
Green chemistry is a data slice and a subset of functionality initially. Needs the community to identify/tag chemicals
of interest Needs the community to help define
functionality
Compound tagging will be exposed shortly. A simple user interface for tagging/segregating
Anybody interested in helping to set the vision for ChemSpider Green Chemistry?
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Chemistry on the Internet FUTURE The semantic web for chemistry is in place Crowdsourced contributions are commonplace Chemists will search by structure/substructure Chemistry articles indexed and searchable Reduced number of searches to find data Data are integrated – compounds, vendors,
syntheses, data, publications and patents A world of Open Access and Open Data
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ChemSpider demos and training
ChemSpider demos at booth 301: Royal Society of Chemistry
Hands-on ChemSpider TrainingRoom: 110 Location: Moscone CenterDate: Monday 22nd March Time: 4:00 PM - 6:00 PM
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Thank you
[email protected]: ChemSpidermanwww.chemspider.com/blogSLIDES: www.slideshare.net/AntonyWilliams