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 presentation was given at a small ACD/Labs user meeting in Loughborough, England in February 2013. An associated movie is available on YouTube here:

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

  1. 1. ACD/Labs Support of eScienceProjects at Royal Society of Chemistry Valery Tkachenko and Antony Williams ACD/Labs User Meeting, Leicester, February 2013
  2. 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. 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. 4. ChemSpider 28 million chemicals with associated data…
  5. 5. Cholesterol on ChemSpider
  6. 6. Cholesterol on ChemSpider
  7. 7. ChemSpider : Spectra Linked
  8. 8. Spectra Linked
  9. 9. Spectra Linked
  10. 10. Sources of Spectra Sourced from online sources with permission Private collections The MAJORITY deposited by ChemSpider users
  11. 11. Spectral Uploading Locate the structure of interest and deposit spectrum
  12. 12. Spectral Uploading Various types of NMR spectra supported
  13. 13. Regular Updates
  14. 14. Multiple Spectra for One Structure
  15. 15. ChemSpider ID 24528095 H1 NMR
  16. 16. ChemSpider ID 24528095 C13 NMR
  17. 17. ChemSpider ID 24528095 HHCOSY
  18. 18. ChemSpider ID 24528095 HSQC
  19. 19. ChemSpider ID 24528095 HMBC
  20. 20. Available Spectra
  21. 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 (
  22. 22. Web Services
  23. 23. www.SpectralGame.com
  24. 24. Spectral Game
  25. 25. Increasing Complexity
  26. 26. SpectralGame in the hand
  27. 27. SpectraSchool
  28. 28. SpectraSchool Videos
  29. 29. SpectraSchool
  30. 30. SpectraSchool
  31. 31. Identify Mode
  32. 32. JUST ADDED – THANKS ACD/Labs! Storage and display of ASSIGNED spectra
  33. 33. Chemical Database Service
  34. 34. Ilab Integration – NMR DB Searching
  35. 35. Ilab Integration – NMR Prediction
  36. 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. 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. 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. 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 !!!
  40. 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. 41. Thank youEmail: williamsa@rsc.orgTwitter: ChemConnectorPersonal Blog: www.chemconnector.comSLIDES: