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ChemSpider: Delivering the Vision of an Online Database of NMR Spectra
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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
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ChemSpider Searches
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Search Cholesterol
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Search Cholesterol
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Linked to Content
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Patents Linked
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Articles Linked
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ChemSpider Content
The database presently contains: Almost 25 million unique chemical compounds From almost 400 data sources
Content changes daily New chemistry from RSC Articles and
databases New or existing data sources with updated
content Spectral data added regularly
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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
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ChemSpider : Spectra Linked
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Spectra Linked
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Spectra Linked
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Spectra on ChemSpider
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Sources of Spectra
Sourced from online sources with permission
Private collections
The MAJORITY deposited by ChemSpider users
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Spectral Uploading
Locate the structure of interest and deposit spectrum
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Spectral Uploading Various types of NMR spectra supported
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Multiple Spectra for One Structure
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ChemSpider ID 24528095 H1 NMR
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ChemSpider ID 24528095 C13 NMR
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ChemSpider ID 24528095 HHCOSY
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ChemSpider ID 24528095 HSQC
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ChemSpider ID 24528095 HMBC
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Full C13 assignment uploaded
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Deposit spectra against new structure
If a NEW compound has spectral data then deposit the structure onto ChemSpider first
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Available Spectra http://www.chemspider.com/spectra.aspx
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Embedding Data
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Embedding Structures
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Web Services
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Spectral Game
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Increasing Complexity
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Spectral Game
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Data Curation
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Reversed Spectrum
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Download, reprocess, redeposit
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True Curation of Data
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2DNMR Spectral Game
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Not Just NMR Data
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ChemSpider SyntheticPages
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Invitations
Spectral data are welcomed from associated syntheses, lab experiments etc
Companies especially encouraged to provide non-proprietary data for the community
Upload structures, spectra, analyses etc to ChemSpider to share with the community
Use www.SpectralGame.com and encourage your students
And presently in beta…
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NMRShiftDB
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NMRShiftDB: http://www.ebi.ac.uk/nmrshiftdb/
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NMR Prediction
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NMRShiftDB Data Review
• High quality NMR shift set of ca. 100,000 shifts• Multiple outliers identified • Removed following publication• Integration has highlighted prediction bugs• ACD/NMR predictions do outperform NMRShiftDB
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ChemSpider Integrated NMR Prediction
Initial integration in place
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Acknowledgments
Jean-Claude Bradley, Andrew Lang and Robert Lancashire
Christoph Steinbeck and Stefan Kuhn, EBI/NMRShiftDB
Depositors of data
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Thank you
[email protected]: ChemSpidermanwww.chemspider.com/blogSLIDES: www.slideshare.net/AntonyWilliams