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
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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
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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….
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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…
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ChemSpider
27 million chemicals with associated data…
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Cholesterol on ChemSpider
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ChemSpider : Spectra Linked
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Spectra Linked
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Spectra Linked
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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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Regular Updates
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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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Available Spectra http://www.chemspider.com/spectra.aspx
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Embedding Data
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Learn Chemistry Wiki
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Learn Chemistry Wiki Substances
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Learn Chemistry Wiki Substances
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Learn Chemistry Wiki Substances
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Learn Chemistry Wiki Substances
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Learn Chemistry Wiki Substances
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NMRShiftDB: http://www.ebi.ac.uk/nmrshiftdb/
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Learn Chemistry Wiki Substances
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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)
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Web Services
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Spectral Game
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Increasing Complexity
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SpectralGame in the hand
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An open-source and free HTML5 toolkit. For desktop and mobile browsers.
ChemDoodle Web Components
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SpectraSchool Videos
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SpectraSchool
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SpectraSchool
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Identify Mode
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Spectroscopy in a Suitcase
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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
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Coming Soon Storage and display of ASSIGNED spectra
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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!
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Thank you
Email: [email protected] Twitter: ChemConnectorPersonal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams