rsc chemspider for students

ChemSpider – The Free Chemistry Database for the Community

Antony WilliamsDuke University, September 17th 2012

We Have …Too Much Data!!!

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

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

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?

I want to know about “Vincristine”

Vincristine: Identifiers and Properties

Vincristine: Vendors and Sources

Vincristine: Patents

Vincristine: Articles

ChemSpider : Spectra Linked

Sources of Spectra

Sourced from online sources with permission

Private collections

The MAJORITY deposited by ChemSpider users

Data Uploading – YOU HELP

Locate the structure of interest and deposit spectrum

Multiple Spectra for One Structure

ChemSpider ID 24528095 H1 NMR

ChemSpider ID 24528095 C13 NMR

ChemSpider ID 24528095 HHCOSY

Spectra Linked

CURATION Search “Vitamin H”

“Curate” Identifiers

“Curate” Identifiers

“Curate” Identifiers

The InChI Identifier

Multiple Layers

InChIStrings Hash to InChIKeys

Vancomycin – Search the Internet

Vancomycin

Search Molecular SKELETON

Search Full Molecule

Searches: The INTERNET

Validated Names for Searching…

And InChIs…

ChemSpider Interface

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

Spectral Game

Increasing Complexity

Structure Database Lookup

ChemSpider SyntheticPages

ChemSpider Everywhere : ChemMobi

SpectralGame in the hand

ChemSpider Resources for Chemistry

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

Thank you

Email: williamsa@rsc.org Twitter: ChemConnectorBlog: www.chemspider.com/blogPersonal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams