RSC ChemSpider for students
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RSC ChemSpider for students



This presentation is an overview of ChemSpider delivered to a group of students at Duke University in North Carolina on September 17th 2012.

This presentation is an overview of ChemSpider delivered to a group of students at Duke University in North Carolina on September 17th 2012.



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RSC ChemSpider for students RSC ChemSpider for students Presentation Transcript

  • ChemSpider – The Free Chemistry Database for the Community Antony Williams Duke University, September 17th 2012
  • We Have …Too Much Data!!!
  • The World of Online Chemistry Property databases Compound aggregators Screening assay results Scientific publications Encyclopedic articles (Wikipedia) Metabolic pathway databases ADME/Tox data – eTOX for example Blogs/Wikis and Open Notebook Science Contributing Open Source code to projects
  • ChemSpider The Free Chemical Database A central hub for chemists to source information  >28 million unique chemical records  Aggregated from >400 data sources  Chemicals, spectra, CIF files, movies, images, podcasts, links to patents, publications, predictions A central hub for chemists to deposit & curate data
  • We Want to 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?
  • I want to know about “Vincristine”
  • Vincristine: Identifiers and Properties
  • Vincristine: Vendors and Sources
  • Vincristine: Patents
  • Vincristine: Articles
  • ChemSpider : Spectra Linked
  • Sources of Spectra Sourced from online sources with permission Private collections The MAJORITY deposited by ChemSpider users
  • Data Uploading – YOU HELP Locate the structure of interest and deposit spectrum
  • Multiple Spectra for One Structure
  • ChemSpider ID 24528095 H1 NMR
  • ChemSpider ID 24528095 C13 NMR
  • ChemSpider ID 24528095 HHCOSY
  • Spectra Linked
  • CURATION Search “Vitamin H”
  • “Curate” Identifiers
  • “Curate” Identifiers
  • “Curate” Identifiers
  • The InChI Identifier
  • Multiple Layers
  • InChIStrings Hash to InChIKeys
  • Vancomycin – Search the Internet
  • VancomycinSearch Molecular Search Full Molecule SKELETON
  • Searches: The INTERNET
  • Validated Names for Searching…
  • And InChIs…
  • ChemSpider Interface
  • www.SpectralGame.com
  • Spectral Game
  • Increasing Complexity
  • Structure Database Lookup
  • ChemSpider SyntheticPages
  • ChemSpider Everywhere : ChemMobi
  • SpectralGame in the hand
  • ChemSpider Resources for Chemistry
  • Conclusions ChemSpider is a FREE resource for the community Grows daily with new data – do you have any to share? Concerned about data quality! YOU SHOULD BE! Crowdsourced and algorithmic curation is working API is available to access data – any informatics people want access?? If you want hands on training I can come and give it
  • Thank youEmail: williamsa@rsc.orgTwitter: ChemConnectorBlog: Blog: www.chemconnector.comSLIDES: