delivering the vision of an online database of nmr spectra

ChemSpider: Delivering the Vision of an Online Database of NMR Spectra

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

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

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.comhttp://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

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…

NMRShiftDB

NMRShiftDB: http://www.ebi.ac.uk/nmrshiftdb/

NMR Prediction

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

ChemSpider Integrated NMR Prediction

Initial integration in place

Acknowledgments

Jean-Claude Bradley, Andrew Lang and Robert Lancashire

Christoph Steinbeck and Stefan Kuhn, EBI/NMRShiftDB

Depositors of data

Thank you

antony.williams@chemspider.comTwitter: ChemSpidermanwww.chemspider.com/blogSLIDES: www.slideshare.net/AntonyWilliams