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ChemSpider - Does Community Engagement work to Build a Quality Online Resource for Chemists? Antony Williams ACS Denver August 30th 2011
What’s said on the web is true…
What’s said on the web is true…
What’s said on the web is true… ,[object Object],[object Object]
Who is Sandy Lawson? Ask Google
Who is Sandy..to me? ,[object Object],[object Object],[object Object],[object Object],[object Object]
What is the Structure of Vitamin K1?
ChemSpider  ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
ChemSpider general statements ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
I want to know about “Vincristine”
I want to know about “Vincristine” If all algorithms work then everything on the page is correct by default except the name!
Vincristine: Identifiers and Properties
Vincristine: Identifiers and Properties
Vincristine: Vendors and Sources
Vincristine: Patents
Vincristine: Articles
Searches: The INTERNET All ChemSpider and Internet searches are “simply algorithms” but synonym searching is based on an assertion
InChIs
Validated Names for Searching…
What you might not know about Chemistry Databases on the Internet ,[object Object]
What you might not know about Chemistry Databases on the Internet ,[object Object],[object Object]
[object Object]
What you might not know about Chemistry Databases on the Internet ,[object Object]
What you might not know about Chemistry Databases on the Internet ,[object Object],[object Object],[object Object]
PHYSPROP Database ,[object Object],[object Object]
The  Stereochemistry challenge. 12500 chemicals with “missed” stereo
NIST Webbook
PubChem
What you might not know about Chemistry Databases on the Internet ,[object Object],[object Object],[object Object]
 
 
 
What you might not know about Chemistry Databases on the Internet ,[object Object]
NPC Browser  http://tripod.nih.gov/npc/
NPC Browser  http://tripod.nih.gov/npc/
NPC Browser  http://tripod.nih.gov/npc/
NPC Browser  http://tripod.nih.gov/npc/
Patents
Patents
WYSIWYG compounds
WYSIWYG compounds
But Chemspider is  curated  right?
Originally 15 compounds “called” Yohimbine 54 Skeletons for Yohimbine
All aggegators suffer dilution!
What is the structure of Discodermolide?
How to distinguish…who’s wrong?
Neither is wrong
Data Curation…long torturous task ,[object Object],[object Object]
Curating Melting Point Data http://tinyurl.com/3e44vbx
Melting Point Validation Work
Some melting points can’t be resolved  only with literature: 4-benzyltoluene
Data Curation…long torturous task ,[object Object],[object Object],[object Object],[object Object]
ChemSpider can “do it” for us ,[object Object],[object Object],[object Object],[object Object]
Identifier Dictionaries ,[object Object],[object Object],[object Object]
Proof of Concept Data Curation Sharing
Structure Validation using feed ,[object Object],[object Object],[object Object]
Identifier Dictionaries ,[object Object],[object Object],[object Object],[object Object]
Batch Validation Also Works!  ,[object Object],[object Object],[object Object]
Batch Validation Also Works!  ,[object Object],[object Object],[object Object]
Batch Validation Also Works!  ,[object Object],[object Object],[object Object],[object Object]
Community Contribution to ChemSpider ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Spectra
www.SpectralGame.com http://www.jcheminf.com/content/1/1/9
Spectral Game
Data Curation
Reversed Spectrum
Download, reprocess, redeposit
True Curation of Data
Batch wise validation of NMR data
Automated C13 Verification
Mixture Identified
NMR Verification  ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
ChemSpider ID 24528095 HHCOSY
ChemSpider ID 24528095 HSQC
Crowdsourced Spectral Data ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
SpectraSchool
 
Community Contribution to ChemSpider ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
ChemSpider SyntheticPages
ChemSpider SyntheticPages
Submission Process ,[object Object],[object Object],[object Object],[object Object],[object Object]
Is it working? ,[object Object],[object Object],[object Object],[object Object]
Is it working? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Crowdsourcing – does it work? ,[object Object],[object Object],[object Object],[object Object]
If it was not just about me… ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
If it was not just about me… ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
How will it improve? ,[object Object],[object Object],[object Object]
RSC’s LearnChemistry:Share
[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Conclusions ,[object Object],[object Object],[object Object],[object Object],[object Object]
Acknowledgments  ,[object Object],[object Object],[object Object],[object Object]
Thank you Email: williamsa@rsc.org  Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams

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