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Chemistry in your hand. Using mobile devices to access public chemistry compound data


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Mobile devices allowing browsing of the internet to access chemistry related data come in many forms: phones, music players and, increasingly, as “tablets” and “pads”. With the “permanently online” connectivity of these mobile devices, the browser now being the default environment for much of our computer-based interactions, and the increasing availability of rich datasets online, the aggregation of these offerings mesh together to provide chemists with the capabilities to query and search for chemistry in ways that were the stuff of science fiction only a few years ago. Using the ChemSpider platform as a foundation, and with the intention of continuing to enable the community to access Chemistry, we have delivered mobile chemistry applications to search across over 24 million compounds sourced from over 400 data sources to retrieve data including properties, spectra and links to patents and publications.

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Chemistry in your hand. Using mobile devices to access public chemistry compound data

  1. 1. Chemistry in your hand. Using mobile devices to access public chemistry compound data Antony Williams
  2. 2. Mobile Chemistry <ul><li>What is mobile? Today? Tomorrow? </li></ul><ul><li>Chemistry “applications” made mobile </li></ul><ul><li>An overview of chemistry applications </li></ul><ul><ul><li>Publishers </li></ul></ul><ul><ul><li>Chemistry applications </li></ul></ul><ul><ul><li>Chemistry databases </li></ul></ul><ul><li>What the future holds? </li></ul>
  3. 3. Mobile Chemistry <ul><li>ithingies : Pods, Pads, Phones </li></ul><ul><li>Phones with browsers </li></ul><ul><li>Tablets with network connectivity </li></ul><ul><li>“ Apps” versus Mobile Browsers </li></ul><ul><ul><li>Apps: Kudos and marketing value, dedicated to platform functionality, offline usage </li></ul></ul><ul><ul><li>Apps: Maintenance, distribution, local versioning, longevity, development skills </li></ul></ul>
  4. 4. Mobile Chemistry <ul><li>eBooks and access to Publishers content – Nature, ACS, PubMed browsing, others </li></ul><ul><li>In lab assistants </li></ul><ul><ul><li>Stoichiometry calculators </li></ul></ul><ul><ul><li>Equation balancing </li></ul></ul><ul><ul><li>Elemental formulae to mass </li></ul></ul><ul><li>Educational tools: </li></ul><ul><ul><li>Periodic Tables </li></ul></ul><ul><ul><li>Flip cards, Q&As, Study aids </li></ul></ul>
  5. 5. Mobile Chemistry <ul><li>Multimedia access AND generation: YouTube videos, MP3s </li></ul><ul><li>Structure drawing tools </li></ul><ul><li>Look up tools: Types of reactions, Wikipedia searches, Chemistry database searching </li></ul><ul><li>Small molecules and biomolecules </li></ul>
  6. 6. Scientific Publishers Apps
  7. 7. Scientific Publisher Apps
  8. 8. Scientific Publisher Apps
  9. 9. Managing Papers
  10. 10. Papers Managing Publications
  11. 11. Mendeley on iPhone
  12. 12. Wikipedia Chemistry
  13. 15. Wikipedia Chemistry
  14. 16. Chemical Structure Drawing ChemJuice
  15. 17. Chemical Structure Drawing ChemJuice Linked to YouTube Content
  16. 18. Chemical Structure Drawing Mobile Molecular Datasheet
  17. 19. Chemical Structure Drawing Mobile Molecular Datasheet
  18. 20. Structure Drawing as an entry point <ul><li>Drawing structures “for the sake of”? </li></ul><ul><li>Structure entry as an entry point to: </li></ul><ul><ul><li>Calculations (formula, mass) </li></ul></ul><ul><ul><li>Predictions (local or server-based) </li></ul></ul><ul><ul><ul><li>Systematic name generation, logP, pKa, NMR prediction, etc. </li></ul></ul></ul><ul><ul><li>Database lookup </li></ul></ul><ul><ul><ul><li>On device dictionaries (because space doesn’t matter!) </li></ul></ul></ul><ul><ul><ul><li>Internet-hosted databases (because the latest content does matter) </li></ul></ul></ul>
  19. 21. Chemical Structure Drawing Molpad on Android
  20. 22. Structure Database Lookup
  21. 23. Structure Database Lookup
  22. 24. Structure Database Lookup
  23. 25. Structure Database Lookup
  24. 26. Structure Database Lookup
  25. 27. General Reactions (iPhone App)
  26. 28. Reactions
  27. 29. Reaction Database Look-up
  28. 30. Reaction Database Look-up
  29. 31. Large Molecules? (iPhone App)
  30. 32. Future: Predictions <ul><li>Short term : most innovations will quickly commoditize and there will be 1-2 top applications </li></ul><ul><li>Cloud-based “paper management” will expand (Papers, Mendeley, etc.) </li></ul><ul><li>Mid-term : iPad will popularize tablet usage – applications optimized to the dimensions </li></ul><ul><li>Online algorithms will serve up APIs for prediction </li></ul><ul><li>Online databases will popularize through “services” more than applications </li></ul><ul><ul><li>ChemSpider, PubChem, Pubmed </li></ul></ul>
  31. 33. Mobile Chemistry Article
  32. 34. Thank you Email: Twitter: ChemConnector Blog: Personal Blog: SLIDES: