RSC ChemSpider for students – The Free Chemistry Database for the Community
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RSC ChemSpider for students – The Free Chemistry Database for the Community

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This presentation was given at Duke University to a class of students interested in how chemical information on the internet is proliferating and is linking to enable discoverability.

This presentation was given at Duke University to a class of students interested in how chemical information on the internet is proliferating and is linking to enable discoverability.

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    RSC ChemSpider for students – The Free Chemistry Database for the Community RSC ChemSpider for students – The Free Chemistry Database for the Community 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.comhttp://www.jcheminf.com/content/1/1/9
    • 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: www.chemspider.com/blogPersonal Blog: www.chemconnector.comSLIDES: www.slideshare.net/AntonyWilliams