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DIGITAL SCIENCE LIBRARY FOR NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

DIGITAL SCIENCE LIBRARY FOR NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY. Przemysław Rek, Mirosław Kopeć, Zofia Gdaniec, Łukasz Popenda, Ryszard W. Adamiak, Marcin Wolski , Marcin Lawenda, Norbert Meyer, Maciej Stroiński. Introduction Nuclear Magnetic Resonance Spectroscopy

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DIGITAL SCIENCE LIBRARY FOR NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

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  1. DIGITAL SCIENCE LIBRARY FOR NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY Przemysław Rek, Mirosław Kopeć, Zofia Gdaniec, Łukasz Popenda, Ryszard W. Adamiak, Marcin Wolski, Marcin Lawenda, Norbert Meyer, Maciej Stroiński

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

  3. 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 Digital Science Library

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

  5. 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 DSL – Characteristics

  6. DMS Architecture

  7. 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 NMR Spectroscopy

  8. 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 Data Stored in NMR Database

  9. 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 Project design - functionality

  10. Project design – use case diagram

  11. 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 NMR Interface

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

  13. NMR Deposit Data

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

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

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

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

  18. Virtual Laboratory Architecture

  19. 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 Summary

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

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