checking, curating and qualifying chemistry
DESCRIPTION
A presentation given at UNC Chapel Hill regarding Online Chemistry Resources and how ChemSPider and Chemmantis are contributing.TRANSCRIPT
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Qualifying Online Information Qualifying Online Information Resources for Chemists Resources for Chemists
Antony WilliamsAntony Williams
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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
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Building a Structure Centric Community for Chemists
The Language of ChemistryThe Language of Chemistry
My language….My language….
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Building a Structure Centric Community for Chemists
And its dialects….And its dialects….
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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?
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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)
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Building a Structure Centric Community for Chemists
PublicationsPublications
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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…
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Building a Structure Centric Community for Chemists
Allow Integration…Allow Integration…
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Building a Structure Centric Community for Chemists
And Extend to Patents…And Extend to Patents…
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Building a Structure Centric Community for Chemists
What can be done?What can be done?
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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
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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
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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
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Building a Structure Centric Community for Chemists
Wikipedia via Wikipedia via ChemSpiderChemSpider……
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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
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Building a Structure Centric Community for Chemists
Caution! Question Everything!Caution! Question Everything!
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Building a Structure Centric Community for Chemists
Question EverythingQuestion Everythingwww.dhmo.orgwww.dhmo.org
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Building a Structure Centric Community for Chemists
Quality of Structures!!!Quality of Structures!!!
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Building a Structure Centric Community for Chemists
Quality of StructuresQuality of Structures
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Building a Structure Centric Community for Chemists
InChIs InChIs Structure but NOT substructureStructure but NOT substructure
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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
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Building a Structure Centric Community for Chemists
The ChemSpider Journal – 12/2008The ChemSpider Journal – 12/2008www.chemspider.comwww.chemspider.com