The increasing prevalence of mobile devices offers the opportunity to provide chemistry students with easy access to a multitude of resources. As a publisher the RSC provides a myriad of content to chemists including an online database of over 26 million chemical compounds, tools for learning spectroscopy and access to scientific literature and other educational materials. This presentation will provide an overview of our efforts to make RSC content more mobile, and therefore increasingly available to chemists. In particular it will discuss our efforts to provide access to chemistry related data of high value to students in the laboratory. It will include an overview of spectroscopy tools for the review and analysis of various forms of spectroscopy data

1. Putting chemistry into the hands of
students – chemistry made mobile
using resources from RSC
Antony Williams, Valery Tkachenko, Alexey Pshenichnov,
Will Russell and Alex Clark
ACS Philadelphia August 2012

2. Mobilizing Chemistry and
“Generation App”
 Chemistry has gone Mobile..
 Read Publications
 Access databases
 Perform calculations
 Draw chemicals
 Retrieve reactions
 Tap into the ever-increasing cloud of data…
 For students “Chemistry in the Hand” is to be
expected….

3. Scientific Publishers Apps
 Scientific publishers release apps to:
 Provide mobile access to content
 Search and deliver content to its registered users
and engage other possible users
 Greater accessibility means greater readership
 Revenue generation from the content, not the app

4. RSC Mobile

5. Chemistry World

6. Data and Chemical Dictionaries
 Apps are ideal for delivering reference data
 Data collections include
 Elements
 Lists of chemicals
 Drugs and Medications
 Public domain data delivered via App interfaces
OR via Mobile-Optimized websites. Or Linked…

7. RSC|ChemSpider

8. RSC|ChemSpider
 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)

9. ChemSpider Mobile Website

10. ChemSpider Mobile

11. Chemical Structure Drawing

12. Open in Browser

13. Infrastructure Architecture

14. ChemGoggles

15. ChemGoggles

16. Chemical Reactions
 Chemical reactions can be served up on mobile
 What is available now?
 Teaching basics of chemical reactions
 Look-ups against reaction databases
 Reaction mechanisms

17. Reaction101
http://molmatinf.com/reaction101.html

18. Reaction Database Look-up

19. Reaction Database Look-up

20. Work in Progress – 300k Reactions

21. Spectra on ChemSpider

22. SpectraSchool on Learn Chemistry

23. Spectral Display
 Mobile devices with Java support can use
JSpecView
 iOS devices require Javascript widgets/HTML5
components

24. ChemDoodle Web Components
 An open-source and free HTML5 toolkit.
 For desktop and mobile browsers.

25. SpectralGame in the hand

26. SpectraSchool http://spectraschool.rsc.org/

29. Lab Experiments

31. Sourcing information about SciApps
 So, there are lots of Science Apps
 Different platforms, different versions
 How do you find them?
 Where can developers post information about
their apps? NOT Wikipedia!

32. Sourcing information about SciApps
http://www.scimobileapps.com/
 Where can developers post information about
their apps? NOT Wikipedia!
 iTunes does not segregate based on science
 SciMobileApps Wiki…

33. There’s a lot of Mobile Chemistry!
 Categorization of chemistry apps.

34. SciMobileApps Wiki

35. Chemistry eBooks
 The future of the Chemistry eBook…next year then?
 eBooks already link to computational engines
 3D rotating molecules are expected – stereoscopic
viewing will become standard?
 Kinect type interface for a tablet?
 Interactive graphing – data mine public websites to
include data
 Direct model generation and prediction
 And….

36. Conclusions
 How many students do not have smartphones?
 How long before Tablets are primary computers?
 Chemistry apps are commonplace
 The near future is tomorrow….
 Federated data access
 More creative tools for collaboration
 Hopefully more crowdsourced participation in
mobile-enabled curation and annotation

37. Acknowledgments
 RSC Cheminformatics team – Mobile
ChemSpider; Dmitry Ivanov – ChemGoggles
 Alex Clark – ChemSpider Mobile
 JC Bradley, Andy Lang, Bob Lancashire –
SpectralGame
 Kevin Thiesen – ChemDoodle
 ACD/Labs – SpectraSchool HTML5 NMR Display
 Daniel Lowe – Chemical reactions dataset
 Sean Ekins – SciMobileApps wiki

38. Mobile Tools in Drug Discovery

39. New Papers this month
LINK TO ARTICLE
LINK TO ARTICLE

40. Thank you
Email: williamsa@rsc.org
Twitter: ChemConnector
Personal Blog: www.chemconnector.com
SLIDES: www.slideshare.net/AntonyWilliams