chemspider, how a free community resource of data can support teaching nmr spectroscopy
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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
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/
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 TrainingRoom: 110 Location: Moscone CenterDate: Monday 22nd March Time: 4:00 PM - 6:00 PM
Thank you
antony.williams@chemspider.comTwitter: ChemSpidermanwww.chemspider.com/blogSLIDES: www.slideshare.net/AntonyWilliams
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