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ACD/Labs Support of eScience
Projects at Royal Society of Chemistry

              Valery Tkachenko and Antony Williams
             ACD/Labs User Meeting, Leicester, February 2013
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
User of multiple ACD/Labs Tools
 Nomenclature generation and conversion

 Physicochemical prediction algorithms

 Web-based spectral display widget

 “Interactive Lab” web-based prediction tools
ChemSpider
 28 million chemicals with associated data…
Cholesterol on ChemSpider
Cholesterol on ChemSpider
ChemSpider : Spectra Linked
Spectra Linked
Spectra Linked
Sources of Spectra
 Sourced from online sources with permission

 Private collections

 The MAJORITY deposited by ChemSpider users
Spectral Uploading
 Locate the structure of interest and deposit
  spectrum
Spectral Uploading
 Various types of NMR spectra supported
Regular Updates
Multiple Spectra for One Structure
ChemSpider ID 24528095 H1 NMR
ChemSpider ID 24528095 C13 NMR
ChemSpider ID 24528095 HHCOSY
ChemSpider ID 24528095 HSQC
ChemSpider ID 24528095 HMBC
Available Spectra
http://www.chemspider.com/spectra.aspx
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)
Web Services
www.SpectralGame.com
http://www.jcheminf.com/content/1/1/9
Spectral Game
Increasing Complexity
SpectralGame in the hand
SpectraSchool http://spectraschool.rsc.org/
SpectraSchool Videos
SpectraSchool
SpectraSchool
How ACDLabs Software Tools are used by the Royal Society of Chemistry
How ACDLabs Software Tools are used by the Royal Society of Chemistry
Identify Mode
How ACDLabs Software Tools are used by the Royal Society of Chemistry
How ACDLabs Software Tools are used by the Royal Society of Chemistry
JUST ADDED – THANKS ACD/Labs!
 Storage and display of ASSIGNED spectra
Chemical Database Service
Ilab Integration – NMR DB Searching
Ilab Integration – NMR Prediction
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
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
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
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 !!!
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!
Thank you

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

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