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Polymer searching SF-hbz meeting 2010

Polymer searching SF-hbz meeting 2010. Agenda. Polymer registrations in SciFinder Polymer Registry display Searching polymers Refine and categorize. Polymer registrations in SciFinder I. The CAS Registry file contains over 52 million small molecules

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Polymer searching SF-hbz meeting 2010

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  1. Polymer searchingSF-hbz meeting 2010

  2. Agenda • Polymer registrations in SciFinder • Polymer Registry display • Searching polymers • Refine and categorize SciFinder is a registered trademark of the American Chemical Society

  3. Polymer registrations in SciFinder I • The CAS Registry file contains over 52 million small molecules • CAS assigns a specific CAS Registry number for each polymer based on its monomers or sometimes on the structural repeating unit (SRU) SciFinder is a registered trademark of the American Chemical Society

  4. Polymer registrations in SciFinder II - Details • The CAS Registry Number for a polymer is specific to the building blocks (monomers) of the polymer • Polymers with specified stereochemistry (tacticity) are registered separately • Block, graft or alternating polymers are registered separately (since 1986) • No influence on registration: • The molecular weight (distribution) • number of repeating units • component ratio • physical characteristics • initiators or catalysts used SciFinder is a registered trademark of the American Chemical Society

  5. Agenda • Polymer registrations in SciFinder • Polymer Registry display • Searching polymers • Refine and categorize SciFinder is a registered trademark of the American Chemical Society

  6. Polymer Registry display This CAS Registry number defines the polymer registration with its tacticity. The CAS RN is linked to 6 references SciFinder is a registered trademark of the American Chemical Society

  7. Agenda • Polymer registrations in SciFinder • Polymer Registry display • Searching polymers • MF (Molecular Formula) • Structure repeating Unit (SRU) • Exact structure • Substructure • Topic • Refine and categorize SciFinder is a registered trademark of the American Chemical Society

  8. Searching by MF • For addition polymers and most condensation polymers put the molecular formula of the monomers, separated by dots, within brackets and close with an “X” • (C8H8)x for styrene homopolymer • (C8H8 . C5H8)x for styrene-isoprene polymers • For structural repeating units of symmetric condensation polymers put the formula of the repeating unit within brackets and close with an “N” • (C14H12O4)n for polybutylene terephthalate • (C2H4O)nCH4O for -methyl--hydroxy PE SciFinder is a registered trademark of the American Chemical Society

  9. Searching by MF - Example (C8H8 . C5H8)x I SciFinder is a registered trademark of the American Chemical Society

  10. Searching by MF - Example (C8H8 . C5H8)x II Names are per default included in the display SciFinder is a registered trademark of the American Chemical Society

  11. Searching by MF • A molecular formula explore may include several structural isomers • To exclude unwanted isomers consider refining by exact structure • Multiple structures can be included in one refine step • Refine can also be used to eliminate radio labeled monomers SciFinder is a registered trademark of the American Chemical Society

  12. Searching by MF - Refining by structure I SciFinder is a registered trademark of the American Chemical Society

  13. Searching by MF - Refining by structure II SciFinder is a registered trademark of the American Chemical Society

  14. Searching by MF - Refining by structure III SciFinder is a registered trademark of the American Chemical Society

  15. Find alternative starting materials • For producing polybutylene terephthalate (PBT, RN 24968-12-5) there may be various starting materials • These would all have their own CAS RN • We locate some of these CAS RN’s in SciFinder to start a more comprehensive polymer search SciFinder is a registered trademark of the American Chemical Society

  16. Search by SRU of PBT I References were limited to the preparation of polybutylene terephthalate SciFinder is a registered trademark of the American Chemical Society

  17. References were limited to the preparation of polybutylene terephthalate and entries from 2005- Search by SRU of PBT II SciFinder is a registered trademark of the American Chemical Society

  18. Finding related registrations • Related registrations are often indexed in the same references as the SRU • Use the Get Related function to obtain a list of all prepared substances in these references • Number of references need to be <1000 • Refine by publication year range if necessary • Run a structure search on the fragments of the starting material • Select the relevant monomer registrations SciFinder is a registered trademark of the American Chemical Society

  19. Search by SRU of PBT III - related polymers SciFinder is a registered trademark of the American Chemical Society

  20. Search by SRU of PBT IV- related polymers- refine SciFinder is a registered trademark of the American Chemical Society

  21. Search by SRU of PBT IV- related polymers- refine SciFinder is a registered trademark of the American Chemical Society

  22. Reverse the view order I SciFinder is a registered trademark of the American Chemical Society

  23. Reverse the view order II SciFinder is a registered trademark of the American Chemical Society

  24. Other starting materials • Selected polymers based on other starting materials • Acid chlorides, esters, butyl ester of terephthalic acid, etc • Some are copolymers with polybutylene glycol • Found : • No additional components 5 polymers linked to 19552 references • With additional components 100 polymers linked to 21 094 references • The SRU is linked to 19,191 references • If you need the SRU for your polymer please contact CAS helpdesk (help@cas.org) SciFinder is a registered trademark of the American Chemical Society

  25. Search by exact structure I • Polymers can be searched by their exact structure of the monomers • Doesn’t work for the SRU’s • Draw the structures of the monomers as individual entities • Select exact structure search to block further substitution • De-select “Include additional components” if no further monomers can be included SciFinder is a registered trademark of the American Chemical Society

  26. Search by exact structure II –Styrene-Isoprene polymers SciFinder is a registered trademark of the American Chemical Society

  27. Search by exact structure IIIStyrene-Isoprene polymers Not checked! SciFinder is a registered trademark of the American Chemical Society

  28. With additional components: 750 Not possible to limit the maximum number of components SciFinder is a registered trademark of the American Chemical Society

  29. Without addl. components: 27 May include some oligomers and radio-labeled compounds SciFinder is a registered trademark of the American Chemical Society

  30. Search by substructure IEthylene-alpha-olefin polymers 1-Butene and higher olefins SciFinder is a registered trademark of the American Chemical Society

  31. Searching by substructure IIEthylene-alpha-olefin polymers (LLDPE) Selected the option for no additional components SciFinder is a registered trademark of the American Chemical Society

  32. Searching by substructure IIIEthylene-alpha-olefin polymers - Results SciFinder is a registered trademark of the American Chemical Society

  33. Get references: preparation….Save for later combine SciFinder is a registered trademark of the American Chemical Society

  34. Get references: preparation Save for later combine SciFinder is a registered trademark of the American Chemical Society

  35. Polymers described generically • Ethylene--olefin polymers can be described without specifying which -olefin is used • These materials are often referred to as linear low density polyethylene or LLDPE • Our search strategy by substructure would not pick up these generic polymers • Search by Research Topic for the generic polymers and combine the results • Complete the search by refining and analyzing the combined answer SciFinder is a registered trademark of the American Chemical Society

  36. Topic Search LLDPE Synonyms can be added in brackets SciFinder is a registered trademark of the American Chemical Society

  37. Save both results: Structure and Text SciFinder is a registered trademark of the American Chemical Society

  38. Combine the results 9177 Answers are the combined result! SciFinder is a registered trademark of the American Chemical Society

  39. Agenda • Polymer registrations in SciFinder • Polymer Registry display • Searching polymers • Refine and categorize SciFinder is a registered trademark of the American Chemical Society

  40. Complete the result by categorize and refine to get to know more about their use in Plastic Films SciFinder is a registered trademark of the American Chemical Society

  41. Complete the result by categorize and refine to get to know more about their use in Plastic Films SciFinder is a registered trademark of the American Chemical Society

  42. Conclusions polymer searching • Searching for Polymers is possible in SciFinder! • Searching for polymers present some challenges related to polymer definitions and CAS registration policies • Be informed for better searching • If there are questions please ask for help help@cas.org SciFinder is a registered trademark of the American Chemical Society

  43. Agenda • Polymer registrations in SciFinder • Polymer Registry display • Searching polymers • Refine and categorize SciFinder is a registered trademark of the American Chemical Society

  44. Polymer searching Questions? Comments?

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