teaching nmr spectroscopy using online resources from rsc
DESCRIPTION
The Royal Society of Chemistry hosts an online resource, ChemSpider, as a structure centric database for chemists linking over 25 million chemicals to 400 internet sites. As a crowdsourced environment members of the chemistry community can deposit spectral data to the database. Almost 2000 NMR spectra have been submitted to the database and these are the basis of both a gaming environment for learning NMR spectroscopy, the SpectralGame, as well as a new teaching environment known as SpectraSchool. This presentation will provide an overview of these two online resources and how they may be utilized for the purpose of teaching NMR spectroscopy in an Undergraduate Curriculum.TRANSCRIPT
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
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 Spectra http://www.chemspider.com/spectra.aspx
Embedding Data
Learn Chemistry Wiki
Learn Chemistry Wiki Substances
Learn Chemistry Wiki Substances
Learn Chemistry Wiki Substances
Learn Chemistry Wiki Substances
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
Spectral Game
Increasing Complexity
SpectralGame in the hand
An open-source and free HTML5 toolkit. For desktop and mobile browsers.
ChemDoodle Web Components
SpectraSchool Videos
SpectraSchool
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 you
Email: [email protected] Twitter: ChemConnectorPersonal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams