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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
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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
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SPRESI Structure and Reaction Database
SPRESI is one of the largest data collection for chemistry worldwide. Version 2.5 contains:
Access:
 6.0 million
molecules
 3.8 million
reactions

28 million
factual data

627.000
references

164.000
patents
• 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
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Reference Ranking & Data Coverage
...
Data Coverage Release 2.5 (March 2007): 1974 - 2005
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Architecture
SPRESI
Database
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Internet (http / SSL)
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Who works with SPRESIweb?
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“ … user friendly, intuitive …”
“Thanks to its user friendly
navigation interface this database
is superior to competitors
interfaces. No uncomfortable
switching between different
windows is needed”
“The online access allows
to use the information
immediately… “
FH Wels
IPB Halle
“Easy to use and navigate … “
Saint Michael’s College
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www.spresi.com
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“ … selective, but excellent for reaction searching …”
“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
“My students learned how
submitting optimised
queries enhances the
quality of the retrieved hits.
One issue for me is the lagtime 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
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Use of advanced query features to
refine large / unspecific hit lists
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Synthesis planning tool workflow
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“ … 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,
substructure search,
and hit list navigation
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Name 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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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
… I found SPRESIweb to be anexcellent
excellent database.
selective, it will very likely
databaseWhile obviouslyselective
intuitive
andeasy
easy
learn
produce unique results. The search interface is very
intuitive and
to to
learn.
It could be a
veryalternative
reasonable alternative
for introducing
structure
searching
smaller institutions
…
for introducing
structure
searching
ininsmaller
institutions
Dana Roth in Computer Software Reviews, J. Chem. Inf. Model., Vol. 45, No. 5, 2005
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Thank you!
InfoChem GmbH:
InfoChem GmbH © 2007
www.infochem.de
www.spresi.com
[email protected]
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