Qualifying Online Information Qualifying Online Information Resources for Chemists Resources for Chemists

Antony WilliamsAntony Williams

Building a Structure Centric Community for Chemists

Access to InformationAccess to Information

For me…For me… PhD : Libraries primary source of informationPhD : Libraries primary source of information PostDoc/Academia: Libraries and librariansPostDoc/Academia: Libraries and librarians Eastman Kodak: Software tools and Eastman Kodak: Software tools and

databasesdatabases Kodak and ACD/Labs: Replaced by the Kodak and ACD/Labs: Replaced by the

internet internet Today: The Internet enhanced by a network Today: The Internet enhanced by a network

of collaborators…of collaborators…

Librarians have become gurus in using Librarians have become gurus in using software systems to resource informationsoftware systems to resource information

Building a Structure Centric Community for Chemists

The Language of ChemistryThe Language of Chemistry

My language….My language….

Building a Structure Centric Community for Chemists

And its dialects….And its dialects….

Building a Structure Centric Community for Chemists

As a chemist…As a chemist…

I look for information about I look for information about chemicals/chemistrychemicals/chemistry What is a particular structure ?What is a particular structure ? What alternative names/identifiers?What alternative names/identifiers? Reaction synthesis?Reaction synthesis? Physical properties?Physical properties? Analytical data?Analytical data? Purchase?Purchase? Tell me more?Tell me more? Similar stuff – what other compounds are “like” Similar stuff – what other compounds are “like”

mine?mine?

Building a Structure Centric Community for Chemists

Searching and Reading Searching and Reading Articles…Articles…

Searching articles based on chemical Searching articles based on chemical structure and substructure is very expensive.. structure and substructure is very expensive.. but is changingbut is changing

The web IS “tool-ready” so when will The web IS “tool-ready” so when will publishers deliver?publishers deliver? Structures can be shownStructures can be shown Spectra can be interactiveSpectra can be interactive Graphics don’t need to be staticGraphics don’t need to be static Publishers can enhance their articles (Project Publishers can enhance their articles (Project

Prospect from the RSC is an example)Prospect from the RSC is an example)

Building a Structure Centric Community for Chemists

PublicationsPublications

Building a Structure Centric Community for Chemists

Enable Electronic Articles…Enable Electronic Articles…

Structures are the Structures are the language of language of chemistrychemistry

Show structures to Show structures to chemists and chemists and search/link from search/link from there…there…

Building a Structure Centric Community for Chemists

Allow Integration…Allow Integration…

Building a Structure Centric Community for Chemists

And Extend to Patents…And Extend to Patents…

Building a Structure Centric Community for Chemists

What can be done?What can be done?

Building a Structure Centric Community for Chemists

Blogs, Wikis, Forums and Blogs, Wikis, Forums and Collaborative ScienceCollaborative Science

I have two blogs, one forum and a full blog reader…I have two blogs, one forum and a full blog reader… http://www.chemspider.com/bloghttp://www.chemspider.com/blog http://www.chemspider.com/chemunicatinghttp://www.chemspider.com/chemunicating

(ChemConnector)(ChemConnector)

http://forum.chemspider.com/http://forum.chemspider.com/ They are catalytic for collaborations, getting They are catalytic for collaborations, getting

questions answered, garnering comments and questions answered, garnering comments and feedbackfeedback

There are upsides and downsides: There are upsides and downsides: http://www.chemspider.com/blog/the-joys-and-frustrations-ofhttp://www.chemspider.com/blog/the-joys-and-frustrations-of-6-months-blogging-in-the-chemistry-community.html-6-months-blogging-in-the-chemistry-community.html

Building a Structure Centric Community for Chemists

Collaborative Knowledge Collaborative Knowledge Management Management

for Chemists – Wikipedia, Built by for Chemists – Wikipedia, Built by a Networka Network

Building a Structure Centric Community for Chemists

Wikipedia Chemistry Curation Wikipedia Chemistry Curation projectproject

Only ca. 5000 organic Only ca. 5000 organic structuresstructures

A year of work for a team of A year of work for a team of 6 people6 people

Many errors removed in the Many errors removed in the process.process.

Slow and torturous processSlow and torturous process CAS collaborating in the CAS collaborating in the

processprocess

Building a Structure Centric Community for Chemists

Wikipedia via Wikipedia via ChemSpiderChemSpider……

Building a Structure Centric Community for Chemists

The Quality of Data Online…The Quality of Data Online…

Content is king – quality costs. Curation is Content is king – quality costs. Curation is expensive!expensive!

Data online are “filthy”. Data online are “filthy”. Gathering data is the “easy part” Gathering data is the “easy part” Structures are COMMONLY incorrectStructures are COMMONLY incorrect

Informatics tools exist alreadyInformatics tools exist already Hold millions of structures and associated dataHold millions of structures and associated data Structure/substructure/text searchingStructure/substructure/text searching Data downloads, data uploads, editing, annotationData downloads, data uploads, editing, annotation

Building a Structure Centric Community for Chemists

Caution! Question Everything!Caution! Question Everything!

Building a Structure Centric Community for Chemists

Question EverythingQuestion Everythingwww.dhmo.orgwww.dhmo.org

Building a Structure Centric Community for Chemists

Quality of Structures!!!Quality of Structures!!!

Building a Structure Centric Community for Chemists

Quality of StructuresQuality of Structures

Building a Structure Centric Community for Chemists

InChIs InChIs Structure but NOT substructureStructure but NOT substructure

Building a Structure Centric Community for Chemists

ConclusionsConclusions

The internet enables chemistry – and at a reduced The internet enables chemistry – and at a reduced costcost

Web 2.0 is here and improving quality – to benefit Web 2.0 is here and improving quality – to benefit 3.03.0

Question Quality!Question Quality! Crowdsourcing for expansion, curation and Crowdsourcing for expansion, curation and

integrationintegration Classical models may die quite quickly – business Classical models may die quite quickly – business

models must change soon or failmodels must change soon or fail Publishers – Publishers – heed the profileration of InChIs for heed the profileration of InChIs for

ChemistryChemistry

Building a Structure Centric Community for Chemists

The ChemSpider Journal – 12/2008The ChemSpider Journal – 12/2008www.chemspider.comwww.chemspider.com