citizen scientists and their contributions to internet based chemistry

Citizen Scientists and Their Contributions to Internet Based Chemistry

Citizen Scientists Enable the Web

Who is writing about chemical compounds on Wikipedia?

Who is writing critical reviews of Chemistry online?

Who is blogging about chemistry on the web?

Org Prep Daily (Blog)

Encyclopedic Articles (Wikipedia)

Chemistry online – An Overview Encyclopedic articles (Wikipedia) Chemical vendor databases Metabolic pathway databases Property databases Chemical Synthesis procedures Scientific publications Chemical vendors Blogs Wikis Open Notebook Science

What and who do you trust?

Compounds and Identifiers

What is ChemSpider? ChemSpider is:

Building a Structure Centric Community for Chemists >23 million compounds, ca. 250 data sources

A deposition and curation platform

A publishing platform for the community

Grows daily – more depositions, more links, more data sources

Search Cholesterol

Search Cholesterol

Perform Real Search on Cholesterol

Link off a structure in ChemSpider

Chemical suppliers Other publications Analytical Data Related Reactions Wikipedia Patents “Everything”

Answering Questions for Chemists

Questions a chemist might ask… What is the melting point of n-butanol? 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?

What is Flibanserin?

What is the structure of Flibanserin?

What is the structure of Flibanserin?

Complex Data and Information

Various Searches

Structure searching

Substructure searching

Subset searching – choose from 200 data sources

Property searching

Searches are used in various ways by different types of chemists…

ChemSpider Searches

ChemSpider Searches

Aspirin On Wikipedia

Aspirin names and synonyms

• Text searches depend on correct association

• 335 suggested identifiers for Aspirin just on PubChem!

• Disambiguation dictionaries are necessary

The Final Search Strategy

All Those Names, One Structure

The InChI Identifier

Multiple Layers

InChIStrings Hash to InChIKeys

Oleoylethanolamine

InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-

BOWVQLFMWHZBEF-KTKRTIGZSA-N

Search Engine Dependencies

Search Engine Dependencies

Vancomycin

Vancomycin on PubChem

Methane on PubChem

Question Everything online: www.dhmo.org

Vancomycin on ChemSpider

Vancomycin

Vancomycin

Search Molecular SKELETON

Search Full Molecule

The EXPERTS must get it right?!

Wikipedia, C&E News, PubChem C&E News (from ACS)

Citizen Scientists

Crowd-sourcing Chemistry Curation

Crowd-sourced curation: identify/tag errors, edit names, synonyms, identify records to deprecate

Curate Fostriecin

Search Fostriecin on ChemSpider Curate it

Become a Data Source

Synthesis Procedures

Links to Data or Deposit Data

Upload Spectral Data, OPEN Data?

Semantic Mark-up for Chemistry

Semantic mark-up for chemistry is here

RSC project prospect (structure linking, IUPAC Gold Book ontology and other ontologies). Based on the OSCAR system

ChemSpider Journal of Chemistry

Nature publishing group compound linking

ChemMantis and CJOC

Name-Structure Pairs

Deposit Structures

Species – linked to Wikipedia

In Development ChemSpider Synthesis

ChemSpider Synthesis will be a home for all things “synthetic”

An online resource for synthetic procedures from blogs, other online resources, RSC supplementary info, other publishers etc.

Public peer-review and feedback for synthetic procedures

Online Journals and Live Data

ChemSpider Everywhere : Embed

ChemSpider Everywhere: Spectral Game

ChemSpider EverywhereCrowdsourced Curation of Spectra

ChemSpider EverywhereChemMobi

People Make Change HappenYou are invited.. Curate ChemSpider data and link to us

Deposit your data with us Structures Spectra Synthesis procedures

ChemSpider Synthesis is under development

Thank you

antony.williams@chemspider.comTwitter: ChemSpidermanwww.chemspider.com/blogSLIDES: www.slideshare.net/AntonyWilliams