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Effective Teaching Requires Comprehensive Reaction Databases

Effective Teaching Requires Comprehensive Reaction Databases. V. Eigner-Pitto , J. Eiblmaier, H. Kraut, G. Grethe, H. Saller and P. Loew. InfoChem GmbH, Landsberger Strasse 408, Munich, 81241, Germany. Outline. Short overview SPRESI web User feedback and experiences

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Effective Teaching Requires Comprehensive Reaction Databases

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  1. Effective Teaching Requires Comprehensive Reaction Databases V. Eigner-Pitto, J. Eiblmaier, H. Kraut, G. Grethe,H. Saller and P. Loew. InfoChem GmbH, Landsberger Strasse 408, Munich, 81241, Germany

  2. Outline • Short overview SPRESIweb • User feedback and experiences • “… user friendly, intuitive …” • “… selective, but excellent for reaction searches …” • “… very good tool for training and education …” • Conclusion

  3. SPRESI Structure and Reaction Database SPRESI is one of the largestdata collection for chemistry worldwide. Version 2.5 contains: • 6.0 million molecules • 3.8 million reactions • 28 million factual data • 627.000 references • 164.000 patents Access: • via Internet • via intranet • raw data SD/RDfiles • Russian counterpart to western electronic DB building activities in the 70ies • Data quality: same sources and abstracting criteria • 1990 InfoChem becomes distributor of the data, receives regular updates from VINITI

  4. Reference Ranking & Data Coverage ... Data Coverage Release 2.5 (March 2007): 1974 - 2005

  5. http:// Architecture SPRESI Database Internet (http / SSL)

  6. Who works with SPRESIweb? Professionals Academics

  7. “Thanks to its user friendly navigation interface this database is superior to competitors interfaces. No uncomfortable switching between different windows is needed” IPB Halle “The online access allows to use the information immediately… “ FH Wels “Easy to use and navigate … “ Saint Michael’s College “ … user friendly, intuitive …”

  8. www.spresi.com

  9. “My students learned how submitting optimised queries enhances the quality of the retrieved hits. One issue for me is the lag-time between publication and entry into the database“ Saint Michael’s College “I use it parallel to SciFinder, when I have problems finding a reaction, because SPRESIweb allows better definition of reaction query features. Unfortunately I cannot find polymer reactions …” IPF Dresden “SPRESIweb is a great database for reaction searches. Our synthesis chemists use it intensively for synthesis planning …” IPB Halle “ … selective, but excellent for reaction searching …”

  10. Use of advanced query features to refine large / unspecific hit lists

  11. Synthesis planning tool workflow

  12. “I like most the structure-based searches, they are very helpful as starting point for my synthesis projects … additionally, I like the ability of choosing certain molecules and search for them as product / reactant.” Saint Michael’s College “Because of the convenient licensing model, we use it at our institute to train our undergraduate students in structure and reaction query submission before giving them access to more expensive services” IPB Halle “ … a good tool for training and education …”

  13. Structure query features, substructure search, and hit list navigation

  14. Name reactions search feature

  15. Intramolecular Diels-Alder reaction

  16. http://www.chemhelper.com/dielsalder.html

  17. … I found SPRESIweb to be an excellent database. While obviously selective, it will very likely produce unique results. The search interface is very intuitive and easy to learn. It could be a very reasonable alternative for introducing structure searching in smaller institutions … Dana Roth in Computer Software Reviews, J. Chem. Inf. Model., Vol. 45, No. 5, 2005 Conclusions  User friendly : • web application with online access, IP login, no installation, convenient licensing model  Intuitive: • clear interface, links for easy navigation, quick help  Excellent for reaction searches: • synthesis planning tool, name reactions, advanced query features • Lag-time between publication and database update • Selective, no polymers excellent database selective intuitive and easy to learn alternative for introducing structure searching in smaller institutions

  18. Thank you! InfoChem GmbH:www.infochem.de www.spresi.com info@infochem.de

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