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Reaxys for chemistry research - E-workbook integration - webinar - 20 Nov 2012

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Sebastian Radestock from the Reaxys team and Phillip Mchale from PerkinElmer outlined the Reaxys and PerkinElmer electronic lab notebook integration and demonstrated some example workflows.

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Reaxys for chemistry research - E-workbook integration - webinar - 20 Nov 2012

  1. 1. Your Presenters: Your Host:Sebastian Radestock - ChrisElsevier FlemmingPhillip McHale – PerkinElmerWelcome to our Reaxys webinar!Reaxys and Electronic Lab notebooks –Integrated workflow
  2. 2. The world of chemistry at your fingertipsReaxys is the most powerful and versatile chemistry discovery engine Essential • 400 journals, dating back to 1771 information • 500 million experimental facts • Essential chemistry patents • Reaxys ranking algorithm Relevant • Cutting-edge filters answers • Taxonomy-driven search Actionable • Intuitive user interface chemistry • Integration into Electronic Lab Notebooks • Effective chemistry research and learning slide 2
  3. 3. Reaxys for pharma industry Early- Pre- Post Clinical Approval Production stage R&D clinical marketMedicinal chemist Process chemist“I need to connect Patent chemist “I need to scale-up tostructure and “I need to confirm production quantities”bioactivity properties” novelty”Synthetic chemist“I need to define the easiest and mostproductive way to reach my target compound” Cheminformatician Information professional “I need to understand the “I need chemists and life scientists in my organization to chemistry white space” have access to the best possible chemistry information” slide 3
  4. 4. Reaxys for chemical industry Product Scale-up Evaluate Product Technical Product develop- and market selection review launch ment productionResearch chemist Process chemist“I need to understand the Patent chemist “I need to scale-up tobehavior of existing chemicals “I need to confirm production quantities”for my R&D efforts” novelty”Synthetic chemist Analytical chemist“I need to define the easiest and most “I need to to have accurateproductive way to reach my target compound” data for effective analysis” Cheminformatician Information professional “I need to understand the “I need chemists and life scientists in my organization to chemistry white space” have access to the best possible chemistry information” slide 4
  5. 5. Reaxys for academia Concepts Write up Research grant Teaching, learning Lab work search publication proposal writingLibrarian Research chemist Principle Investigator“I need a simple system to “I need to define an “I need reliable referencesintroduce chemistry innovative way to reach and easy access toinformation search principles” my target compound” experimental data”Faculty PhD candidate Department Head“I need an easily digestible “I need to understand the “I need accurate, relevantintroduction to chemistry” chemistry white space” data for credible proposals”Student Librarian“I need something to make “I need researchers in my organization to have access to thesense of chemistry” best possible chemistry information” slide 5
  6. 6. Essential information: For a range of questionsBroad and in-depth comparisons of compounds o Which compounds have this physicochemical property? o Which compounds have the same biological effects? o Which compounds are similar to this one?The latest detailed information about compounds o Does a compound with this structure exist? o What are its physical characteristics? o Is it toxic or carcinogenic? o Are any other biological effects known?The availability of known compounds o How can I synthesize this compound? Where can I buy it? o Can I make something like it? o Can I make it better? slide 6
  7. 7. Essential information: 400+ experimental fields PhysicochemicalChemical structures propertiesChemical syntheses Pharmacology Reaxys excerpts all relevant data, even from footnotes and text Deep indexing makes Reaxys unique slide 7
  8. 8. Actionable chemistry: User interface Everything can be seen in context at a glance Powerful filters to navigate through complex dataset Automated synthesis for more effective route planning slide 8
  9. 9. Actionable chemistry: Reaxys in your workflowIn-house data: Reaxys APIs:Seamless Combine theintegration for quality data youmaximized search get from Reaxysefficiency with in-house creativity to build new solutions tailor-PubChem: made for yourIncludes specific researchbiology and interestspharmacologyinformationCommercial Structure Flat File:availability: IncorporateData and Electronic Lab Notebooks: information into datapurchasing Improve collaboration, mining and internalpossibilities minimize errors, save time search systems slide 9
  10. 10. Integrating Reaxys® with E- Notebook © 2012 PerkinElmer slide 10 © 2009 PerkinElmerThis presentation shows current intentions regarding product features, behavior, schedules and support; these intentions may change without notice as we
  11. 11. A Customer-Driven Initiative• Chemists plan, execute and record their syntheses and experiments in electronic laboratory notebooks (ELNs) • E-Notebook from PerkinElmer Informatics is a widely deployed ELN• Chemists also plan and validate their ideas for experiments and syntheses by checking published information in the literature and patents • Reaxys is a workflow solution for research chemists that provides extensive information on chemical compounds, related physical and pharmacological properties, and synthesis information.• Customers asked Elsevier and PerkinElmer Informatics to work together to integrate E-Notebook and Reaxys to provide a more efficient and productive search experience• This presentation illustrates the results of this integration for enhanced productivity. slide 11 These intentions may change without notice as we respond to customer requirements.
  12. 12. Workflow Overview• Draw or select a compound or reaction of interest in E-Notebook • Use standard E-Notebook tools• Search for this compound/reaction + optional other criteria in Reaxys • Supports Reaxys structure search criteria and methods • Search other parameters (e.g. yield, date, etc.) • Seamless transfer of search parameters from E-Notebook into Reaxys• Inspect results in Reaxys • Use Reaxys navigation, filter and sorting tools as needed• Select information of interest and send back to E-Notebook • Seamless transfer from Reaxys back into E-Notebook • Specify which reaction details to import and into which section • Selected information populates appropriate sections in E-Notebook • Can include reaction, preparative method and literature reference Seamless and Simple These intentions may change without notice as we respond to customer requirements. slide 12
  13. 13. Design Imperatives• Retain familiar features of both applications in situ • No need to blur or replicate functionality • E-Notebook for experiment planning and data capture • Reaxys for search result navigation and data selection• Make interaction as seamless as possible • Simple add-in to E-Notebook • Push button to send search to Reaxys • Push button to return data to E-Notebook sections • Only one log in on first use slide 13 These intentions may change without notice as we respond to customer requirements.
  14. 14. Typical Workflow I • Draw or select a molecule or reaction of interest in E- Notebook Click Reaxys Search button: Reaxys Query Form appears slide 14 These intentions may change without notice as we respond to customer requirements.
  15. 15. Typical Workflow II • Specify Reaxys search parameters Add optional property search criteria (e.g. Yield > 80%): click Search slide 15 These intentions may change without notice as we respond to customer requirements.
  16. 16. Typical Workflow III • Inspect search results, using Reaxys navigation and filtering tools Click ELN Output Select results to send back to E-Notebook slide 16 These intentions may change without notice as we respond to customer requirements.
  17. 17. Typical Workflow IV • Select export criteria Click Transfer to ELN slide 17 These intentions may change without notice as we respond to customer requirements.
  18. 18. Typical Workflow V Select reaction details to transfer to ELN Specify ELN section for imported data Click Import slide 18 These intentions may change without notice as we respond to customer requirements.
  19. 19. Typical Workflow V • Exported results are inserted into E-Notebook slide 19 These intentions may change without notice as we respond to customer requirements.
  20. 20. Reaxys Hitlist and Link to Reaxys • Reaxys Hitlist lists all selected reactions and has links back to records in Reaxys slide 20 These intentions may change without notice as we respond to customer requirements.
  21. 21. Delivery• Integration capability is available in E-Notebook via a simple add-in • Add-in is available for download from SciStore.com • Simple install to existing E-Notebook systems: customers can do this themselves • Works with E-Notebook v12 • Provided at no extra charge to E-Notebook customers with a current license • Also requires a current license to Reaxys slide 21 These intentions may change without notice as we respond to customer requirements.
  22. 22. Questions? slide 22 These intentions may change without notice as we respond to customer requirements.

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