How An Online Resource Of Chemical Compounds Reaction Syntheses And Property Data Can Support Green Chemistry

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

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

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

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 UN published 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 Training
Room: 110
Location: Moscone Center
Date: Monday 22 nd March
Time: 4:00 PM - 6:00 PM

Thank you [email_address] Twitter: ChemSpiderman www.chemspider.com/blog SLIDES: www.slideshare.net/AntonyWilliams

How An Online Resource Of Chemical Compounds Reaction Syntheses And Property Data Can Support Green Chemistry

by Antony Williams, ChemConnector on Mar 22, 2010

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How An Online Resource Of Chemical Compounds Reaction Syntheses And Property Data Can Support Green Chemistry — Presentation Transcript