PowerPoint PresentationEffective 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
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
Short overview SPRESIweb
“… very good tool for training and education …”
Conclusion
Outline
SPRESI Structure and Reaction Database
6.0 million molecules
3.8 million reactions
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
Reference Ranking & Data Coverage
...
SPRESI
Database
Architecture
Who works with SPRESIweb?
“ … user friendly, intuitive …”
FH Wels
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
www.spresi.com
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
ACS Meeting Chicago, March 25-29, 2007
“ … 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
ACS Meeting Chicago, March 25-29, 2007
Use of advanced query features to refine large / unspecific hit lists
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
Synthesis planning tool workflow
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
“ … 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
Structure query features, substructure search,
and hit list navigation
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
Name reactions search feature
Intramolecular Diels-Alder reaction
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
http://www.chemhelper.com/dielsalder.html
Conclusions
web application with online access, IP login, no installation, convenient licensing model
Intuitive:
Excellent for reaction searches:
Lag-time between publication and database update
Selective, no polymers
alternative for introducing structure searching in smaller institutions
… 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
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
Thank you!
Inhalt:
Most used features (structure-based search, as product/as reactant, name reactions (?))
Query features (screenshots, “smaller hit lists” examples)
Fazit
Researcher: good for reactions, sts
Prof: easy to use (research and teaching), cost effective – too long lag-time
Bibliothek: findet es gut für den Chemikern, vorallem die Onlinenutzung
Darstellung
Konzept 1: Fazit Beispiele (Screenshot, case study (search, query features))
Konzept 2: Eher wie Roadshow Fazit an die richtigen Stellen einbauen
Konzept 3: DB Anforderungen der Zielgruppen analysieren Beispiele und Fazit
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
training and education SSS+query features+navigation reactant/product
Name reactions
STS
high performance
IP Login (no concurrent seats)
Outline
General Feedback Conclusions
It is a good database and quite cost-efficient. The reaction searches are quite powerful and I like the ability to choose certain molecules and search for it as a product/reactant.
The big issue with our department is the lag-time between publication and entry into the database.
Suitable offer overall: not too expensive, user-friendly, not comprehensive and up-to-date, but we do not necessarily want to win the Nobel Price here!
I think the database is very helpful for our chemists in the every-day work, as well as for preparing classes. Thanks to the on-line access, one can use the information immediately.
… I found SPRESIweb to be an excellent database. While obviously selective, it very likely to 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
It‘s a nice tool, however (having SciFinder) I could also live without SPRESIweb ...
InfoChem GmbH © 2007
Dr. V. Eigner-Pitto
Architecture
SPRESI
Database