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Managing and Integrating Chemistry on the Internet to Build Community for Chemists  Lawrence Berkeley National Laboratory, March 2010,
Chemistry on the Internet TODAY ,[object Object],[object Object],[object Object]
Chemistry on the Internet TODAY ,[object Object],[object Object],[object Object]
 
 
The Final Search Strategy
All Those Names, One Structure A problem to solve…
Chemistry on the Internet TODAY ,[object Object],[object Object],[object Object]
Trustworthy Chemistry? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Where Would You look?  What Do You Trust?
Question Everything online: www.dhmo.org
Di-Hydrogen  Monoxide ,[object Object]
Di-Hydrogen   Monoxide ,[object Object]
Di-Hydrogen Monoxide ,[object Object]
Di-Hydrogen Monoxide ,[object Object],[object Object]
It’s all on Wikipedia…
Chemistry on The Internet Is Messy
It’s Methane…
What’s Methane?
What’s Methane?
What  ELSE  is Methane???
Drugs are REALLY Messy
Vancomycin ,[object Object],[object Object],[object Object]
The EXPERTS must get it right?!
Wikipedia, C&E News, PubChem ,[object Object]
Feedback from C&E Senior Editor ,[object Object],[object Object]
Structural Data for LifeSciences DailyMed
Lack of Stereochemisty
  Incorrect Structures
Ugh…
Chemistry on the Internet TODAY ,[object Object],[object Object],[object Object]
Just  “Public Compound” Databases ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
media.obsessable.com ,[object Object],What do humans want?
A Pragmatic Vision ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Answer Questions ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
What is Levulinic Acid?
What is Levulinic Acid?
Basic Info
Wikipedia and External Links
External Links to Data
Linked across the internet
Kyoto Encyclopedia of Genes and Genomes
Google Patent Integration
Access to Articles ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Access to Articles
Google Scholar
Experimental and Predicted Properties
ChemSpider : Spectra Linked
 
Search “OEA”
Search OEA
Search OEA
Search OEA
Linked Patents for OEA
 
Statistics for Today ,[object Object],[object Object],[object Object],[object Object]
Searching Chemistry on the  Internet ,[object Object],[object Object],[object Object]
The InChI Identifier
Multiple Layers
InChIStrings Hash to InChIKeys
Link the Internet with InChIKeys! Taken from: Rafael Sidis’ Blog
Vancomycin –  Search the Internet
Vancomycin Search Molecular SKELETON Search Full Molecule
Full  Molecule  Search: 4 Hits
Full  Skeleton  Search: 104 Hits
 
 
 
Vancomycin on ChemSpider  1 compound – 3 days
InChIKeys Make the internet searchable by adding InChIKeys Publishers add InChIKeys to papers now…
InChIKeys Make the internet searchable by adding InChIKeys Publishers add InChIKeys to papers now… is what???
The InChI “Resolver”
InChI Resolver to DOIs Structure Search the Web
Most Chemistry is NOT Published ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
The CAS Registry
CAS Registry
Crowd-sourcing Curation and Deposition ,[object Object]
Multi-level Curation and Approval Building a Structure Centric Community for Chemists
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 ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Org Prep Daily  (Blog)
Micro- and Nano-publications ,[object Object],[object Object],[object Object]
ChemSpider SyntheticPages
Submission process ,[object Object],[object Object]
Submission Process ,[object Object],[object Object],[object Object],[object Object]
ChemSpider : Spectra Linked
Spectra Linked
Spectra Linked
ChemSpider ID 24528095 H1 NMR
ChemSpider ID 24528095 C13 NMR
ChemSpider ID 24528095 HHCOSY
ChemSpider ID 24528095 HSQC
ChemSpider ID 24528095 HMBC
Full C13 assignment uploaded
Not Just NMR Data
Spectra on ChemSpider
Available Spectra  http://www.chemspider.com/spectra.aspx
Sources of Spectra ,[object Object],[object Object],[object Object]
How Could Students Help? Part 1  ,[object Object],[object Object],[object Object]
www.SpectralGame.com http://www.jcheminf.com/content/1/1/9
Spectral Game
Increasing Complexity
Spectral Game
True Curation of Data
How Could Students Help? Part 2 ,[object Object],[object Object],[object Object],[object Object],[object Object]
Spectral Uploading ,[object Object]
Spectral Uploading ,[object Object]
Deposit spectra against new structure ,[object Object]
How Else Can Students Help? ,[object Object],[object Object],[object Object]
NMRShiftDB
NMRShiftDB:  http://www.ebi.ac.uk/nmrshiftdb/
 
[object Object],[object Object],[object Object],[object Object]
NMR Prediction
Multinuclear NMR Prediction
NMRShiftDB Data Review ,[object Object],[object Object],[object Object]
ChemSpider Integrated NMR Prediction ,[object Object]
A Game Through Embedding Data
Embedding Structures
Do you write Wikipedia Articles?
Do you write Wikipedia Articles?
ChemSpider Web Services
How Can You Help ChemSpider? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Chemistry on the Internet FUTURE ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Thank you [email_address] Twitter: ChemSpiderman www.chemspider.com/blog SLIDES: www.slideshare.net/AntonyWilliams

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