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ChemSpider, how a free community resource of data can support teaching NMR spectroscopy
 

ChemSpider, how a free community resource of data can support teaching NMR spectroscopy

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ChemSpider is an online database of chemical compounds, reaction syntheses and analytical data. Provided by the Royal Society of Chemistry, our intention is to provide a free internet resource of ...

ChemSpider is an online database of chemical compounds, reaction syntheses and analytical data. Provided by the Royal Society of Chemistry, our intention is to provide a free internet resource of chemistry related data for the community. ChemSpider is unique in its role of allowing user depositions of chemical structures, synthesis procedures and analytical data and, in so doing, provides an environment for crowdsourced gathering of information. To date over 2000 1D and 2D NMR spectra have been deposited online by the community and are available for reuse. The data have been used as the basis of a spectral game whereby students can learn NMR by interacting with the data. This presentation will provide an overview of the tools and capabilities presently available on ChemSpider to support teaching NMR in the undergraduate curriculum and will outline how the community can participate in enriching this resource for the benefit of all.

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    ChemSpider, how a free community resource of data can support teaching NMR spectroscopy ChemSpider, how a free community resource of data can support teaching NMR spectroscopy Presentation Transcript

    • ChemSpider, how a free community resource of data can support teaching NMR spectroscopy
    • A Pragmatic Vision
        • “ Build a Structure Centric Community to
        • Serve Chemists”
        • Integrate chemical structure data on the web
        • Create a “structure-based hub” to information and data
        • Provide access to structure-based “algorithms”
        • Let chemists contribute their own data
        • Allow the community to curate/correct data
    • ChemSpider Searches
    • Search Cholesterol
    • Search Cholesterol
    • Linked to Content
    • Patents Linked
    • Articles Linked
    • NMR Spectroscopy on the Internet
      • Access to presentations, tutorials and guidance
      • Tables of information – solvent shifts, coupling constants etc
      • Spectral data for download – binary files and JCAMP files
      • Assigned NMR spectra – tables and interactive displays
      • Access to NMR prediction algorithms – free and commercial
    • ChemSpider : Spectra Linked
    • Spectra Linked
    • Spectra Linked
    • Spectra on ChemSpider
    • Sources of Spectra
      • Sourced from online sources with permission
      • Private collections
      • The MAJORITY deposited by ChemSpider users
    • Spectral Uploading
      • Locate the structure of interest and deposit spectrum
    • Spectral Uploading
      • Various types of NMR spectra supported
    • Multiple Spectra for One Structure
    • ChemSpider ID 24528095 H1 NMR
    • ChemSpider ID 24528095 C13 NMR
    • ChemSpider ID 24528095 HHCOSY
    • ChemSpider ID 24528095 HSQC
    • ChemSpider ID 24528095 HMBC
    • Full C13 assignment uploaded
    • Deposit spectra against new structure
      • If a NEW compound has spectral data then deposit the structure onto ChemSpider first
    • Available Spectra http://www.chemspider.com/spectra.aspx
    • Embedding Data
    • Embedding Structures
    • Web Services
    • www.SpectralGame.com http://www.jcheminf.com/content/1/1/9
    • Spectral Game
    • Increasing Complexity
    • Spectral Game
    • Data Curation
    • Reversed Spectrum
    • Download, reprocess, redeposit
    • True Curation of Data
    • 2DNMR Spectral Game
    •  
    • Not Just NMR Data
    • ChemSpider SyntheticPages
    • Invitations
      • Spectral data are welcomed from associated syntheses, lab experiments etc
      • Upload structures, spectra, analyses etc to ChemSpider to share with the community
      • Use www.SpectralGame.com and encourage your students
      • And presently in beta…
    • NMRShiftDB
    • NMRShiftDB: http://www.ebi.ac.uk/nmrshiftdb/
    •  
      • Flexible search capabilities
        • by chemical name
        • by structure
        • by spectral peaklist
    • NMR Prediction
    • Multinuclear NMR Prediction
    • NMRShiftDB Data Review
      • High quality NMR shift set of ca. 100,000 shifts
      • Multiple outliers identified
      • Removed followed publication
    • ChemSpider Integrated NMR Prediction
      • Initial integration in place
    • Acknowledgments
      • Jean-Claude Bradley, Andrew Lang and Robert Lancashire
      • Christoph Steinbeck and Stefan Kuhn
      • Wolfgang Robien
      • Depositors of data
    • ChemSpider demos and training
      • ChemSpider demos at booth 301: Royal Society of Chemistry
      • Hands-on ChemSpider Training
      • Room:  110 
      • Location:   Moscone Center
      • Date:   Monday 22 nd March  
      • Time:   4:00 PM - 6:00 PM
    • Thank you [email_address] Twitter: ChemSpiderman www.chemspider.com/blog SLIDES: www.slideshare.net/AntonyWilliams