Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devices
Upcoming SlideShare
Loading in...5
×
 

Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devices

on

  • 29,815 views

The proliferation of mobile devices in the form of smartphones and tablet devices has put into our hands computational power and capability previously limited to desktop until recently. Couple this ...

The proliferation of mobile devices in the form of smartphones and tablet devices has put into our hands computational power and capability previously limited to desktop until recently. Couple this with the connectivity of these devices to the internet and the trend of increased capability and accessibility in smaller devices continues. This presentation will provide an overview of our efforts to provide access on mobile devices to a large chemistry database, ChemSpider, containing over 25 million unique chemical compounds and associated data including patents, publications, properties and analytical data. We will also discuss how, by providing programming interfaces and Open Data, it has been possible to produce a Spectral Game (www.spectralgame.com) for scientists and students to practice their spectral interpretation skills. We will discuss some of the technology hurdles associated with delivering such capabilities to the various mobile platforms and how modern technologies can significantly enhance the user experience.

Statistics

Views

Total Views
29,815
Views on SlideShare
2,902
Embed Views
26,913

Actions

Likes
3
Downloads
15
Comments
0

16 Embeds 26,913

http://www.macinchem.org 23973
http://homepage.mac.com 1440
http://macinchem.org 780
http://www.chemconnector.com 589
http://www.chemspider.com 54
http://translate.googleusercontent.com 37
http://lanyrd.com 26
http://webcache.googleusercontent.com 4
http://www.google.ca 2
http://www.google.com 2
http://74.6.117.48 1
http://www.linkedin.com 1
http://ranksit.com 1
http://ui2.dev.plu.mx 1
http://www.slideshare.net 1
http://demo.plu.mx 1
More...

Accessibility

Categories

Upload Details

Uploaded via as Microsoft PowerPoint

Usage Rights

CC Attribution-NonCommercial LicenseCC Attribution-NonCommercial License

Report content

Flagged as inappropriate Flag as inappropriate
Flag as inappropriate

Select your reason for flagging this presentation as inappropriate.

Cancel
  • Full Name Full Name Comment goes here.
    Are you sure you want to
    Your message goes here
    Processing…
Post Comment
Edit your comment

Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devices Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devices Presentation Transcript

  • Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devices Antony Williams , Jean-Claude Bradley, Andrew S.I.D. Lang Kevin Thiesen and Alex Clark ACS Denver August 29th 2011
  • There’s a lot of Mobile Chemistry!
    • Categorization of chemistry apps. More later…
  • Scientific Publisher Apps (ACS) http://tinyurl.com/ykaprhf View slide
  • Scientific Publisher Apps (Nature) http://www.nature.com/mobileapps/ View slide
  • SciVerse ScienceDirect http://tinyurl.com/3czq37y
  • Sciverse Scopus http://www.info.sciverse.com/scopus
  • Science App http://www.aaas.org/news/releases/2010/1108science_app.shtml
  • Papers Managing Publications
  • Mendeley on iPhone
  • Wikipedia Chemistry
  •  
  • Structure Drawing as an entry point
    • Structure entry as an entry point to:
      • Calculations (formula, mass)
      • Predictions (local or server-based)
        • Systematic name generation, logP, pKa, NMR prediction, etc.
      • Database lookup
        • On device dictionaries (because space doesn’t matter!)
        • Internet-hosted databases (because the latest content does matter)
  • Chemical Structure Drawing ChemJuice
  • ChemDoodle Mobile
  • Chemical Structure Drawing Mobile Molecular Datasheet
  • 1 st Structure Lookup of ChemSpider
  • 1 st Structure Lookup of ChemSpider
  • 2 nd Structure Lookup of ChemSpider
  • 2 nd Structure Lookup of ChemSpider
  • Structure Searching ChemSpider Right platform, Right partner
    • ChemSpider Mobile app – don’t reinvent the wheel
    • Choose the best partners - Alex Clark
    • MMDS app, Yield101, Reaction 101, etc…
    • Three days from tweet to Green Solvent app on iTunes: http:// tinyurl.com/3b4sr5l
  • Green Solvent Selection http:// tinyurl.com/3tyau7j
  • ChemSpider Mobile
  • Text and Structure Searching
  • Exact and Skeleton Search
  • Open in Browser
    • In development:
      • Substructure searching
      • Similarity searching
  • Chemical Reactions
    • Chemical reactions are very amenable to serving up on mobile applications
    • What is available now?
      • Teaching basics of chemical reactions
      • Look-ups against reaction databases
      • Reaction mechanisms
  • Named Reactions http://www.synthetiqsolutions.com/named-reactions/
  • Organic Named Reactions http://tinyurl.com/3d54fvv
  • ReactionFlash http://tinyurl.com/3nt54w6
  • Reaction101 http://molmatinf.com/reaction101.html
  • Yield 101 http://molmatinf.com/yield101.html
  • Reaction Database Look-up
  • Reaction Database Look-up
  • “ App-Based Spectroscopy”
    • What could be possible for spectra?
      • Process
      • View
      • Predict
      • Analyse
  • “ App-Based Spectroscopy”
    • What could be possible for spectra?
      • Process
      • View
      • Predict
      • Analyse
    • Already available
      • Do we need to process?
      • View
      • Predict
      • Analyse
  • Spectra on ChemSpider
  •  
  • Display of Spectra
  • JSpecView http://jspecview.sourceforge.net/
    • Open Source Java applet from Bob Lancashire
    • Supports display of JCAMP format spectra
    • Used on ChemSpider and supported in browsers with Java support
  • JSpecView http://jspecview.sourceforge.net/
    • Open Source Java applet from Bob Lancashire
    • Supports display of JCAMP format spectra
    • Used on ChemSpider and supported in browsers with Java support
    • An open-source and free HTML5 toolkit.
    • For desktop and mobile browsers.
    ChemDoodle Web Components
  • Spectra on ChemSpider
  • SpectralGame in the hand
  • Sourcing information about SciApps http://www.scimobileapps.com/
    • There are an increasing number of Science Apps
    • Different platforms, different versions
    • How do you track them all?
    • How do you search them?
    • Where can developers post information about their apps?
    • iTunes does not segregate based on science – clearly a useful situation!
    • Introducing the SciMobileApps Wiki …
  •  
  • SciMobileApps Wiki
  • SciMobileApps Wiki
  • SciMobile Apps Wiki
  • SciMobile Apps Wiki
    • Request account: Click for Link
    • Content depends on Developers!
  • Why not use Wikipedia???
  • Future Predictions (from 1 year ago)
    • Short term : quick commoditization to 1-2 top applications for chemistry. What are they?
    • Cloud-based “paper management” will expand (Papers, Mendeley, etc.) Happening
    • Mid-term : iPad will popularize tablet usage – applications optimized to the dimensions Happening
    • Online algorithms will serve up APIs for prediction
    • Happening
    • Online databases will popularize through “services” more than applications
      • ChemSpider, PubChem, Pubmed Happening
  • Conclusions
    • Every ACS demonstrates more mobile adoption
    • Mobile access to publishers content is common
    • App-based structure drawing is commonplace
    • The coming discrimination is likely
      • Ease of use
      • Quality of prediction algorithms
      • Access to quality content
    • Running list of Chemistry Apps here: http:// www.slideshare.net/AntonyWilliams/mobile-chemistry-apps
  • Acknowledgments
    • JC Bradley and Andy Lang – SpectralGame
    • Kevin Thiesen – ChemDoodle
    • Alex Clark – ChemSpider Mobile
    • James Jack – ChemMobi
    • Sergey Shevelev – ChemSpider and CSSP mobile browser support
    • Sean Ekins – SciMobileApps wiki
  • RSC Mobile App (Coming soon)
  • Chemistry World App (Coming soon)
    • iPad and Android apps – December release
    • Free access to content for RSC Members
    • Available also for e-membership members (visit RSC booth)
  • Come visit RSC Booth 1100
  • In Press
    • Drug Discovery Today
    • MOBILE APPS FOR CHEMISTRY IN THE WORLD OF DRUG DISCOVERY
    • Antony Williams, Sean Ekins, Alex Clark, James Jack and Richard Apodaca
  • ChemSpider Training
    • An Introduction to ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Wiki Environment
    • Room 503, Wednesday 31 st August 08.30AM – 11AM
  • Thank you Email: williamsa@rsc.org Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams