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Introduction to the Chemical Database Service

Introduction to the Chemical Database Service. CDS Overview. Grant funded by EPSRC Service free of charge to users Based at Daresbury Lab (STFC) Present Service started 1993 3 Staff (April -> 2 staff) Provide access to data, support and training Currently 3,400+ users from 100+ sites.

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Introduction to the Chemical Database Service

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  1. Introduction to the Chemical Database Service

  2. CDS Overview • Grant funded by EPSRC • Service free of charge to users • Based at Daresbury Lab (STFC) • Present Service started 1993 • 3 Staff (April -> 2 staff) • Provide access to data, support and training • Currently 3,400+ users from 100+ sites

  3. Database coverage • Structural Data • Synthetic Organic Chemistry • Procuring Chemical Compounds • Spectroscopy • Physical Chemistry • Links to primary electronic literature Databases removed May 2007 Databases removed May 2007

  4. Crystallography Databases Cambridge Structural Database (CSD) Crystal structure data for ~436,000 organic and organo-metallic compounds Inorganic Crystal Structure Database (ICSD) Over100,000 inorganic structures – also includes minerals and (recently) metals & alloys entries. CrystMet Crystal structure data for over115,000 metals, alloys, intermetallics, etc.

  5. Crystallography Access CSD X-Windows based graphical CSD Interface - ConQuest (click the chevron symbols to view a related Flash Movie clip) All Data Web access CrystalWeb

  6. Crystallography Access • ICSD WWW-ICSD - Web based system for ICSD CrystalWeb-Web access to all crystal data • CrystMet CrystalWeb

  7. Crystallography Utilities Crystallographic file format converters • Bedlamis a generalised format converter very similar to the widely used converter program, Babel, but handles crystallographic data better. • Babelremains the package of choice to handle formats for a whole range of molecular modelling packages. Babel and Bedlem are both used by CrystalWeb to provide a wide range of output formats. Display and Analysis packages • Mercury - The 3D molecular structure viewer designed for use with the Cambridge structural database (CSD). • VISTA – CSD package for statistical analysis of geometrical feature. • Crad-A crystal radial distribution calculation program.

  8. Crystallography Utilities Mercury

  9. Crystallography Utilities VISTA

  10. CSD Knowledge Bases ISOSTAR

  11. CSD Knowledge Bases Mogul Results and Analysis for target fragment (angle) View Structure selected from Histogram

  12. Database coverage • Structural Data • Spectroscopy • Physical Chemistry • Links to primary electronic literature

  13. SpecInfo From Chemical Concepts, contains spectral data sets with their associated structure connection tables. A variety of features are available within the program to help with spectrum prediction and searching. Spectroscopy The Spectroscopy databases are designed to aid the chemist in structure elucidation and spectral interpretation problems.

  14. SpecInfo - Access SpecSurf - Web interface

  15. SpecInfo - Access SpecSurf - Web interface - Editors

  16. Database coverage • Structural Data • Spectroscopy • Physical Chemistry • Links to primary electronic literature

  17. Physical Chemistry DETHERM • One of the world's largest thermophysical property databases of pure compounds and compound mixtures • Contains ~5 Million data sets for around 118,000 systems (about 24,500 pure substances and 94,000 mixtures) • covering more than 500 property fields.

  18. Physical Chemistry Detherm - Data / Property Coverage

  19. Physical Chemistry - Access DETHERM • Client/Server Version 2.1

  20. Physical Chemistry – Client • Version 2.1 of the DETHERM Client was made available to CDS users in March 2006 and is now the only supported version. • Version 2.x (first introduced in November 2004) has a better look and feel than previous versions and a number of new features including improved integration with AspenPlus. • It support data export in IK-CAPE PPDX (Physical Property Data Exchange format).

  21. Database coverage • Structural Data • Spectroscopy • Physical Chemistry • Links to primary electronic literature

  22. Supporting utilities Literature Linking • Single click access to primary literature. • Used with CrystalWeb, ICSD-WWW, and ConQuest • Link to electronic sources of the article.

  23. Supporting utilities DOI lookup e.g. Requires ID/password Click logos for more information.

  24. Supporting utilities

  25. Supporting utilities

  26. Supporting utilities Drop-down menus show list of hits and display options The Journal of Organic Chemistry, 69 (2004) p4500 The link appears here clickable

  27. Supporting utilities

  28. Supporting utilities

  29. Database coverage • Structural Data • Spectroscopy • Physical Chemistry • Links to primary electronic literature

  30. Help/support • Website: http://cds.dl.ac.uk • About the Service: http://cds.dl.ac.uk/cds/service_info/about.html • User Training and Online Information: • Manuals, Tutorials (e.g. ConQuest, Detherm and SpecSurf) and arranging Courses • Flash movies • CDS Newsletters • Helpdesk available: • E-mail cdsbb@dl.ac.uk or Phone 01925 603162

  31. Registration • Individual usernames required • You can register online • But registrations must to be verified by your local User Representative or Head of Department • Current Reps List

  32. Further Information • This PowerPoint demonstration is available online • It will be augmented and kept up to date • You can access it online via the URL http://cds.dl.ac.uk/overview • Feel free to download this and related material and make it available to colleagues

  33. Chemical Database Service Thank you for your attention….

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