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ChemSpider for Mass Spectrometrists Search

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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

The document summarizes ChemSpider, a search engine for chemists. It describes ChemSpider's large chemical structure database containing over 21.5 million structures from various sources. The document then discusses how mass spectrometrists could use ChemSpider to search the database based on mass, substructure, and other criteria. It provides examples of searching and linking out to related databases and literature.

Technology
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ChemSpider for Mass Spectrometrists Antony Williams
ChemSpider - A Search Engine for Chemists ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
ChemSpider Data Content ,[object Object],[object Object],[object Object],[object Object],[object Object],[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]
Tell me about Aspirin
Tell me about Aspirin
Link outs
Tell me about Aspirin
Tell me About Aspirin
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
Search 309.08+/- 0.001 527 hits out of 21.5 MILLION Structures in 2 seconds
Include/Exclude Elements During a Search
Search based on Data Sources
Combined Searches ,[object Object],[object Object],[object Object],[object Object]
Structure Searching
Substructure Searching
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]
Search Literature ,[object Object],[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

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ChemSpider for Mass Spectrometrists Search

Editor's Notes

  1. This Powerpoint provides an overview of how MS spectrometrists can derive value from ChemSpider