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

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