How ACDLabs Software Tools are used by the Royal Society of Chemistry
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At RSC we are involved with a number of projects utilizing components of Advanced Chemistry Development software including nomenclature, physchem prediction and spectroscopy integration. This ...

At RSC we are involved with a number of projects utilizing components of Advanced Chemistry Development software including nomenclature, physchem prediction and spectroscopy integration. This presentation was given at a small ACD/Labs user meeting in Loughborough, England in February 2013. An associated movie is available on YouTube here: http://youtu.be/2kAsyRU7lRg

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How ACDLabs Software Tools are used by the Royal Society of Chemistry Presentation Transcript

  • 1. ACD/Labs Support of eScienceProjects at Royal Society of Chemistry Valery Tkachenko and Antony Williams ACD/Labs User Meeting, Leicester, February 2013
  • 2. RSC eScience Royal Society of Chemistry is a member society (>47,000 members), Publisher and Innovator in eScience Host of many online databases and services  ChemSpider, SyntheicPages, SpectraSchool,… Participant in multiple grant-based projects  National Chemical Database Service  Open PHACTS  PharmaSea
  • 3. User of multiple ACD/Labs Tools Nomenclature generation and conversion Physicochemical prediction algorithms Web-based spectral display widget “Interactive Lab” web-based prediction tools
  • 4. ChemSpider 28 million chemicals with associated data…
  • 5. Cholesterol on ChemSpider
  • 6. Cholesterol on ChemSpider
  • 7. ChemSpider : Spectra Linked
  • 8. Spectra Linked
  • 9. Spectra Linked
  • 10. Sources of Spectra Sourced from online sources with permission Private collections The MAJORITY deposited by ChemSpider users
  • 11. Spectral Uploading Locate the structure of interest and deposit spectrum
  • 12. Spectral Uploading Various types of NMR spectra supported
  • 13. Regular Updates
  • 14. Multiple Spectra for One Structure
  • 15. ChemSpider ID 24528095 H1 NMR
  • 16. ChemSpider ID 24528095 C13 NMR
  • 17. ChemSpider ID 24528095 HHCOSY
  • 18. ChemSpider ID 24528095 HSQC
  • 19. ChemSpider ID 24528095 HMBC
  • 20. Available Spectrahttp://www.chemspider.com/spectra.aspx
  • 21. Where do data come from? ChemSpider users deposit data Some contributions from NIST Chemical vendors are starting to provide data. Synthonix are one of our major contributors (www.synthonix.com)
  • 22. Web Services
  • 23. www.SpectralGame.comhttp://www.jcheminf.com/content/1/1/9
  • 24. Spectral Game
  • 25. Increasing Complexity
  • 26. SpectralGame in the hand
  • 27. SpectraSchool http://spectraschool.rsc.org/
  • 28. SpectraSchool Videos
  • 29. SpectraSchool
  • 30. SpectraSchool
  • 31. Identify Mode
  • 32. JUST ADDED – THANKS ACD/Labs! Storage and display of ASSIGNED spectra
  • 33. Chemical Database Service
  • 34. Ilab Integration – NMR DB Searching
  • 35. Ilab Integration – NMR Prediction
  • 36. PharmaSea• FP7 Initiative. PharmaSea: increasing value and flow in the marine biodiscovery pipeline (2012-2017)• Improve the quality, volume and value of active agents discovered in the marine environment and increase the speed at which they can be delivered• RSC: Providing dereplication via ChemSpider, analytical data algorithms, integration with computer-assisted structure elucidation algorithms
  • 37. PharmaSea Build Natural Products Database on ChemSpider Use Prediction technologies to populate the database with NMR shifts and MS fragmentation Perform dereplication – search shifts and ions against existing database – look for hits and substructures Feed data to ACD/Structure Elucidator for CASE
  • 38. Coming soon… NIST MS data all to be deposited Display of assignments for IR spectra and MS spectra in SpectraSchool MORE spectral data coming from chemical vendors Also in discussion – building an analytical data repository to store analytical data of “all” forms
  • 39. Invitations Spectral data are welcomed from associated syntheses, lab experiments etc. Upload structures, spectra, analyses etc to ChemSpider to share with the community Play www.SpectralGame.com !!!
  • 40. Acknowledgments Alexey Pshenichnov and University of Leicester – SpectraSchool Jean-Claude Bradley, Andrew Lang, Robert Lancashire, Kevin Thiesen (ChemDoodle) – SpectralGame Gary Allred and Chi Wang – Synthonix Data Ryan Sasaki, Sergey Golotvin, Pranas Japertas ACD/Labs –Bulk data processing and Display Widget Depositors of data – there are many!
  • 41. Thank youEmail: williamsa@rsc.orgTwitter: ChemConnectorPersonal Blog: www.chemconnector.comSLIDES: www.slideshare.net/AntonyWilliams