2. Przemysław Rek, Mirosław Kopeć, Zofia Gdaniec, Łukasz Popenda, Ryszard W. Adamiak, Marcin Wolski, Marcin Lawenda, Norbert Meyer, Maciej Stroiński

3. Agenda Introduction Nuclear Magnetic Resonance Spectroscopy Data stored in NMR database Digital Science Library Project design issues

4. Digital Science Library Category – the ability to group the related publications Catalogue description – detailed information about digital entries in the library Searching – library content lookup by the user-defined criteria Browsing – visualization of the searched out data in the user-friendly interface

5. DSL Features Widespread access to the published papers Durability Version Management Access Management Copying Protection Notifications Credibility

6. DSL – Characteristics The Data Management System (DMS) is a distributed system featuring data access and delivery Data Archiving System built on DMS enables: –Storing huge files on the magnetic tape drives –Access to the particular parts of file –Automatic file replication

7. DMS Architecture

8. NMR Spectroscopy Application Domain –identification of organic compounds –determination of the threedimensional structures of small molecules and biomolecules –analysis of conformation equilibria –analysis of intra- and intermolecular interactions –study of molecular dynamics –study of chemical reaction kinetics

9. Data Stored in NMR Database 56 attributes stored in NMR database –Information about the compound –Information about NMR experiment –Information about spectral data –Information about the author –Bibliography –Experimental data –Structural analysis –Other information

10. Project design - functionality Data gathering and updating – storing and updating information about compounds and experiment data Querying/viewing – getting information on chemical compounds, experiments, results and analysis –Query for compound info –Query for experiment data –Query for post-experimental analyses –Query for post-experimental additional data

11. Project design – use case diagram

12. NMR Interface Web application letting user handle NMR through the web browser Primary module –File-Directory Panel –Panel for file upload: transport over GSIFTP protocol NMR database module –Search data –Deposit data –Update data

13. File-Directory Panel Navigate over the hierarchy of directories and files Add, modify, move and remove directories and files

14. NMR Deposit Data

15. Literature Publications Storing publications, documents, notes connected with results of the experiment

16. Exploring Panel - Compound Let the user create search profile, including – Information about compound – Number of atoms – Reference and literature

17. Security within DSL Digital Science Library Identity server RAD authorization system Logon Authentication Request Method invocation Proxy certificate Resource access authorization Portal

18. DSL Storing data Repository Data Container RAD Data Broker Data Container Data Broker Creating the file location Authorization Data Broker Creating the Site URL (SURL)Space reservation Return Transfer URL (TURL) Under negotiations File uploading ftp://server/path/4601393919636291836 Portal

19. Virtual Laboratory Architecture

20. Summary Digital libraries become more and more popular among users Digital libraries have different profiles It is very important to use open standards in information recording Compared with the other NMR databases DSL: –Flexible and opened architecture –Is more suitable for teaching

21. Thank you for your attention http://vlab.psnc.pl/ vlab@psnc.pl http://dms.progress.psnc.pl szd@man.poznan.pl