RSC ChemSpider for students
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ChemSpider – The Free Chemistry Database for the Community
Antony WilliamsDuke University, September 17th 2012
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We Have …Too Much Data!!!
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The World of Online Chemistry Property databases Compound aggregators Screening assay results Scientific publications Encyclopedic articles (Wikipedia) Metabolic pathway databases ADME/Tox data – eTOX for example Blogs/Wikis and Open Notebook Science Contributing Open Source code to projects
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ChemSpider
The Free Chemical Database
A central hub for chemists to source information >28 million unique chemical records Aggregated from >400 data sources Chemicals, spectra, CIF files, movies, images,
podcasts, links to patents, publications, predictions
A central hub for chemists to deposit & curate data
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We Want to Answer Questions
Questions a chemist might ask… What is the melting point of n-heptanol? What is the chemical structure of Xanax? Chemically, what is phenolphthalein? What are the stereocenters of cholesterol? Where can I find publications about xylene? What are the different trade names for Ketoconazole? What is the NMR spectrum of Aspirin? What are the safety handling issues for Thymol Blue?
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I want to know about “Vincristine”
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Vincristine: Identifiers and Properties
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Vincristine: Vendors and Sources
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Vincristine: Patents
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Vincristine: Articles
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ChemSpider : 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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Data Uploading – YOU HELP
Locate the structure of interest and deposit spectrum
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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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Spectra Linked
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CURATION Search “Vitamin H”
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“Curate” Identifiers
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“Curate” Identifiers
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“Curate” Identifiers
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The InChI Identifier
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Multiple Layers
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InChIStrings Hash to InChIKeys
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Vancomycin – Search the Internet
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Vancomycin
Search Molecular SKELETON
Search Full Molecule
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Searches: The INTERNET
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Validated Names for Searching…
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And InChIs…
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ChemSpider Interface
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www.SpectralGame.comhttp://www.jcheminf.com/content/1/1/9
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Spectral Game
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Increasing Complexity
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Structure Database Lookup
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ChemSpider SyntheticPages
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ChemSpider Everywhere : ChemMobi
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SpectralGame in the hand
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ChemSpider Resources for Chemistry
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Conclusions ChemSpider is a FREE resource for the community Grows daily with new data – do you have any to
share? Concerned about data quality! YOU SHOULD BE! Crowdsourced and algorithmic curation is working API is available to access data – any informatics
people want access??
If you want hands on training I can come and give it
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Thank you
Email: [email protected] Twitter: ChemConnectorBlog: www.chemspider.com/blogPersonal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams