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Slide 1: RSC|ChemSpider as an environment for teaching and sharing chemistry Antony Williams ACS Anaheim March 28th 2011
Slide 2: A Conversational Inquiry…  “What would you want from an online chemistry database?”  Nothing but the facts – give us facts and they must be right!  Chemical structures, properties, spectra and other data       Data to teach analysis – specifically spectral data “Pictures” – structure images An environment to teach searching databases A place to put some of our own data A wiki for our students to contribute Can we help with “ChemSpider”?
Slide 3: What is ChemSpider?  ChemSpider (and its offshoots)…  An online database of >25 million unique chemical compounds  A repository of data, both experimental and predicted: physicochemical and analytical  A search engine for the web of chemistry  An environment to learn about searching for (and validating) data  A platform for programming against (use the resources for other purposes)  Lots more besides…
Slide 4: Search for a Chemical…by name
Slide 5: Available Information…  Linked to vendors, safety data, toxicity, metabolism
Slide 6: Available Information….
Slide 8: Spectra
Slide 9: Searching:text, structure, substructure, similar structure… (GGA)
Slide 10: “Nothing but the Facts”  ChemSpider has lots of data!  Data are harvested, deposited, curated and annotated from various sources.  Always be cautious of data QUALITY!  Data quality is good, not perfect (what is?!)
Slide 11: Where does ChemSpider get data?  Data are sourced from collaborators, the community and across the internet  Data quality on the internet is heterogeneous  Data have been validated and curated by the community and ChemSpider team for >4 years  Jean-Claude Bradley “There are no facts, only measurements embedded within assumptions”
Slide 12: Chemical Information Validation JC Bradley: http://tinyurl.com/5voxkyb
Slide 13: Data to Teach Analysis - Spectra  Over 2500 spectra. Most are “Open Data” from the community. Download and reuse in lessons  H1, C13, X and 2D NMR, Infrared and Raman data, Mass Spec data  Open Data with full web services interface. Allows for game-based curation and validation!
Slide 15: Spectral Game
Slide 16: Increasing Complexity
Slide 17: Spectral Game
Slide 18: Reversed Spectrum
Slide 19: True Curation of Data
Slide 20: Not Just NMR Data
Slide 21: Spectral Uploading  Database expanded by community contributions
Slide 22: Multiple Spectra/One Structure
Slide 23: CSID 24528095 : H1 NMR
Slide 24: CSID 24528095 : C13 NMR
Slide 25: CSID 24528095 : HHCOSY
Slide 26: CSID 24528095 : HSQC
Slide 27: CSID 24528095 : HMBC
Slide 28: Full C13 assignment
Slide 29: Spectra for new structure  If a NEW compound has spectral data then deposit the structure onto ChemSpider first
Slide 30: ChemSpider SyntheticPages  Many syntheses are not published but are of value  A database of synthesis procedures built for the community, by the community. Peer-reviewed by the community  Each contribution has a DOI. Students can build an online reputation in a time of “micro-publications”  Integrates semantic mark-up, interactive experimental data (spectra), movies etc.
Slide 32: ChemSpider SyntheticPages
Slide 33: Supporting “Mobile Chemistry”
Slide 34: Reaction Database Look-up
Slide 35: Reaction Database Look-up
Slide 36: NEXT UP: RSC eLearning  The Initial Vision of RSC eLearning  From last two years of secondary school to end of undergraduate  Integrated to a small slice of ChemSpider  Introduction of more educational “games”: Chemistry quizzes – e.g reactions  Hosting training/educational resources  Integrate to existing RSC websites  An environment of participation. It’s a WIKI!
Slide 37: RSC eLearning
Slide 38: 2DNMR Spectral Game
Slide 40: Conclusion  ChemSpider as an educational resource  Provides access to reference data – identifiers, structures, physicochemical data, spectra  Can teach skills in information retrieval, validation and basic cheminformatics  Is a crowdsourcing platform for curation, validation and data sharing  Is a platform for integration to other systems such as RSC eLearning, Wikipedia, Wikipathways…
Slide 41: Acknowledgments  RSC|ChemSpider team  RSC e-Learning: Martin Walker and Lorna Thomson  SpectralGame: Jean-Claude Bradley, Andrew Lang and Robert Lancashire and iChemLabs (ChemDoodle Components)  GGA Software Services LLC: Bingo and Ketcher
Slide 42: ChemSpider Training Session ChemSpider: A Community Resource for Chemical Data Wednesday, March 30th 8:30-11:00 AM Anaheim Convention Center, Room 211 A
Slide 43: Thank you Email: williamsa@rsc.org Twitter: ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams