Teaching NMR spectroscopy using online resources from rsc

Teaching NMR spectroscopy using online resources from the Royal Society of Chemistry Antony J Williams, Alexey Pshenichnov, Valery Tkachenko and Richard Oakley ACS San Diego March 2012

NMR Spectroscopy on the Internet Presentations, tutorials and guidance Tables of information Spectral data for download Assigned NMR spectra – tables NMR prediction algorithms – free and commercial RSC is working hard on Spectroscopy….

RSC Spectroscopy Resources ChemSpider for storing spectral data > 2000 spectra (www.chemspider.com) ChemSpider serving up data for the SpectralGame (www.spectralgame.com) SpectraSchool for learning about interpreting spectra. Not just NMR (http://spectraschool.rsc.org/ ) MORE planned…

ChemSpider 27 million chemicals with associated data…

Cholesterol on ChemSpider

ChemSpider : Spectra Linked

Spectra Linked

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

Regular Updates

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

Available Spectrahttp://www.chemspider.com/spectra.aspx

Embedding Data

Learn Chemistry Wiki

Learn Chemistry Wiki Substances

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

Learn Chemistry Wiki Substances

Where do data come from? ChemSpider users deposit data Some contributions from NIST Chemical vendors are starting to provide data. Synthonix are one of our major contributors (www.synthonix.com)

Web Services

www.SpectralGame.comhttp://www.jcheminf.com/content/1/1/9

Spectral Game

Increasing Complexity

SpectralGame in the hand

ChemDoodle Web Components An open-source and free HTML5 toolkit. For desktop and mobile browsers.

SpectraSchool http://spectraschool.rsc.org/

SpectraSchool Videos

SpectraSchool

Identify Mode

Spectroscopy in a Suitcase

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

Coming Soon Storage and display of ASSIGNED spectra

Acknowledgments Alexey Pshenichnov, University of Leicester and Richard Oakley – SpectraSchool Aileen Day and Martin Walker – Learn Chemistry Wiki Jean-Claude Bradley, Andrew Lang, Robert Lancashire, Kevin Thiesen (ChemDoodle) – SpectralGame Gary Allred and Chi Wang – Synthonix Data Ryan Sasaki, Sergey Golotvin, Pranas Japertas ACD/Labs –Bulk data processing and Display Widget Depositors of data – there are many!

Thank youEmail: williamsa@rsc.orgTwitter: ChemConnectorPersonal Blog: www.chemconnector.comSLIDES: www.slideshare.net/AntonyWilliams

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Teaching NMR spectroscopy using online resources from rsc

by Antony Williams, ChemConnector

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