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Effective Teaching RequiresEffective Teaching RequiresComprehensive Reaction Databases 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
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• Short overview SPRESIweb
• User feedback and experiences
“… user friendly, intuitive …”
“… selective, but excellent for reaction searches …”
“… very good tool for training and education …”
• Conclusion
OutlineOutline
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SPRESI Structure and Reaction DatabaseSPRESI Structure and Reaction Database
6.0 million molecules
3.8 million reactions
28 million factual data
627.000 references
164.000 patents
6.0 million molecules
3.8 million reactions
28 million factual data
627.000 references
164.000 patents
Access:
SPRESI is one of the largest data collection for chemistry worldwide. Version 2.5 contains:
• 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
• via Internet
• via intranet
• raw data SD/RDfiles
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Reference Ranking & Data CoverageReference Ranking & Data Coverage
Data Coverage Release 2.5 (March 2007): 1974 - 2005
...
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SPRESISPRESIDatabaseDatabaseSPRESISPRESI
DatabaseDatabase
ArchitectureArchitecture
Internet (http / SSL)
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Who works with SPRESIWho works with SPRESIwebweb??
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“ … “ … user friendly, intuitive …”user friendly, intuitive …”
“The online access allows to use the information
immediately… “
FH Wels
“Easy to use and navigate … “
Saint Michael’s College
“Thanks to its user friendly navigation interface this database
is superior to competitors interfaces. No uncomfortable switching between different
windows is needed”
IPB Halle
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www.spresi.com
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“ … “ … selective, but excellent for reaction searching …”selective, but excellent for reaction searching …”
“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
“SPRESIweb is a great database for reaction searches. Our synthesis chemists use it intensively for synthesis planning … ”
IPB Halle
“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
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Use of advanced query features to Use of advanced query features to refine large / unspecific hit listsrefine large / unspecific hit lists
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Synthesis planning tool workflowSynthesis planning tool workflow
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“ … “ … a good tool for training and education …”a good tool for training and education …”
“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
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Structure query features, Structure query features, substructure search,substructure search,and hit list navigationand hit list navigation
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Name reactions search featureName reactions search feature
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Intramolecular Diels-Alder reaction
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http://www.chemhelper.com/dielsalder.html
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ConclusionsConclusions
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
… 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
excellent database selectiveintuitive and easy to learn
alternative for introducing structure searching in smaller institutions
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Thank you!Thank you!
InfoChem GmbH:InfoChem GmbH: www.infochem.de www.spresi.com