effective teaching requires comprehensive reaction databases

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InfoChem GmbH © 2007 Dr. V. Eigner-PittoACS Meeting Chicago, March 25-29, 2007

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“


“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.”


“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

[email protected]

effective teaching requires comprehensive reaction databases

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