This document discusses ChemSpider, a free online chemistry database containing over 28 million chemical records aggregated from over 400 sources. ChemSpider aims to be a central hub for chemists to find information on chemicals, spectra, properties and related data. It also allows users to deposit and curate new data. The document provides examples of common chemistry questions that can be answered using ChemSpider and demonstrates how to search for information on specific chemicals like Vincristine. It highlights ChemSpider's ability to link spectra data and discusses efforts to crowdsource curation of chemical identifier data.
3. 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
4. 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
5. 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?
41. 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