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How an Online Resource for Chemistry Can Change Our World

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US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

This is a presentation given at the Triangle Chromatography Discussion Group with a focus on Mass Spectrometry and associated web services and what is possible for chromatographers

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How an Online Chemistry Resource Could Change Our World Antony Williams Triangle Chromatography Discussion Group, Raleigh, NC, May 2009
Imagine a time when …. ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
The Language of Chemistry ,[object Object]
And its dialects….
As a chemist… ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Linked Data Cloud
Chemistry on the Internet ,[object Object],[object Object],[object Object],[object Object]
“ Good Stuff” TotallySynthetic.com
PubChem
[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Search Cholesterol
Search Cholesterol
Search Cholesterol
Search Cholesterol
Search Cholesterol
Link outs
Complex Data and Information
Online Analytical Data
Various Searches ,[object Object],[object Object],[object Object],[object Object],[object Object]
ChemSpider for MS Spectrometrists ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Search Database Based on Mass
Mass Based Searches? ,[object Object]
59 hits/1.3 seconds from 21.5 MILLION
Substructure and Property
 
Elemental Constraints
Search based on Data Sources
Outlinks – to vendors and other databases ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Links out to KEGG Kyoto Encyclopedia of Genes and Genomes
WikiPathways Link
Download Structure(s) ,[object Object],[object Object]
Web Service Integration ,[object Object],[object Object]
MassSpec API Web Services ,[object Object]
Web Services
Test Web Services for MassSpec ,[object Object]
Test results
Waters Integration
Waters Integration
Outlinks from Table
For Chromatographers? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
From 21.5 MILLION molecules… ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
What is “wrong”?
Quality is a Major Issue- Search Butanol OLD EXAMPLE..now fixed
Vancomycin ,[object Object],[object Object],[object Object]
Wikipedia, C&E News, PubChem ,[object Object]
 
Does one stereocenter matter? Thalidomide
Question Everything www.dhmo.org
DailyMed ,[object Object],[object Object]
The FDA’s DailyMed
Structures on DailyMed Poor Representations
Incorrect Structures Scanning (?) Issues
Incorrect Structures
Wikis for Science ,[object Object],[object Object],[object Object],[object Object]
Collaborative Knowledge Management for Chemists
Wikipedia Curation ,[object Object],[object Object],[object Object],[object Object]
Taxol on PubChem
When are things “wrong”? ,[object Object]
 
 
 
Creating a trusted source… ,[object Object],[object Object]
Crowdsourcing
Curating ChemSpider ,[object Object]
Multi-level Curation and Approval
ChemMantis ,[object Object]
On the fly conversion
Nature Publications
Integrations Out to Other Sources
Reactions
ChemSpider Everywhere RSC Compounds
ChemSpider Everywhere Nature Chemistry ,[object Object],[object Object]
ChemSpider Everywhere ChemMobi
 
It Happened in a Basement!! ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
And now… ,[object Object]

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How an Online Resource for Chemistry Can Change Our World

Notas do Editor

  1. This is a list of some of the things an MS scientist might want to do and some of the queries we have already experienced