how an online resource of chemical compounds reaction syntheses and property data can support green...
DESCRIPTION
ChemSpider is an online database containing in excess of 20 million chemical compounds and associated experimental and predicted physicochemical data, reaction synthesis details and analytical data. A significant amount of the data contained within the database has been harvested and collated from a number of inventory systems and integrated to provide a centralized resource for the community. The ChemSpider database has the added benefit of being available for community deposition, annotation and curation. As a result it offers the potential for researchers to share their latest research with the public and participate in the creation of a rich resource of chemistry related information for the Green Chemistry community. This presentation will provide an overview of present capabilities and discuss the future vision for the platform.TRANSCRIPT
ChemSpider: How an online resource of chemical compounds, reaction syntheses, and property data can support green chemistry
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
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?
Resourcing structure-based info
Resourcing structure-based info
What is Levulinic Acid?
Basic Info
Wikipedia and External Links
External Links to Data
SureChem Patent Integration
Google Patent Integration
Access to Articles
RSC Journals RSC Books PubMed Google Scholar Google Books Microsoft Academic Search
Access to Articles
Google Scholar
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
Experimental and Predicted Properties
Experimental and Predicted Properties
Experimental and Predicted Properties
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
Reactions on the Internet
ChemSpider intends to be a high-quality source of structure-based information
What of reactions?
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
Org Prep Daily (Blog)
ChemSpider SyntheticPages
ChemSpider SyntheticPages
Submission process Register as a user Use the Submit button and fill in the fields…
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.
Entity-Extraction, Mark-up, Annotate
Semantic Markup: Project Prospect
Success Depends on Dictionaries
Link to a Structure or the Right Structure?
Name-Structure Pairs
Semantic Linking of Structures
What would you want to link off a structure? Chemical suppliers Other publications Analytical Data Related Reactions Wikipedia Patents “Everything”
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
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
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
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?
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
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
Thank you
[email protected]: ChemSpidermanwww.chemspider.com/blogSLIDES: www.slideshare.net/AntonyWilliams