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Terminated in academic year 2015/2016

Chemical and Materials Databases

Type of study Follow-up Master
Language of instruction Czech
Code 636-0827/01
Abbreviation CHaMD
Course title Chemical and Materials Databases
Credits 4
Coordinating department Department of Material Engineering
Course coordinator prof. Ing. Vlastimil Vodárek, CSc.

Subject syllabus

Lectures:

1. Databases of structures, reactions, properties and spectra, arrangement of
data in files, compression codes, index-files, bit maps, descriptions of specific
databases.
2. Systems for working with databases, search procedures, interpretive
procedures, identification procedures
3. Use of databases for the prediction
4. The most important chemical information database, Gmelin, Beilstein,
Landolt-Bornstein
5. Chemical Abstracts Service, organization and services it provides,
Abstracts File Registry File
6. Science and informatics
7. Monitoring of current information, journals, abstracts, titles
8. Institute for Scientific Information: Current Contents (current
information), Science Citation Index (search), Journal Citation Reports
Index to Scientific Reviews, Index to Scientific Book Contents, Current
Contents Address Directory
9. Hierarchy of chemical informatics
10. Libraries, their organisation and use
11. Classification systems, bibliographies and indexes
12. Services providing abstracts
13. Information on patents and corporate literature
14. On-line information services, database centers, computer networks, work with
databases in the network

Exercises:

1. Working with the Cambridge Structural Database (CSD) now containing
information about the structure of more than 200 000 organic compounds.
When working on Silicon Graphics computers with the operating system
UNIX students individually search in the database substances either according
to the structural fragment or according to the given chemical and
crystallographic conditions.
2. Working with the Inorganic Crystal Structure Database (ICDS) containing
currently over 50 000 entries on the structure of inorganic substances. When
working with the demo version of the databasis on the PC operating system
MS-Windows students independently seek information about substances
and their structure according to the given chemical and crystallographic
requirements.
3. Work with the database Powder Diffraction File (JCPDS ICDD FDP) containing
over 70 000 diffraction records of inorganic substances. Work on PC
operating system MS-DOS, search by the position of diffraction lines,
the strongest lines, chemical composition.
4. Working with bibliographic information Compendex (Computer Engineering
Index), Minabs (Mineralogical Abstracts), Current Contens and search
literature on the Internet. Students by suitably chosen keywords
and other aspects search bibliographic references to their future diploma work.
5. Using the database of reference diffraction spectra for identification of
phase composition of material: a hands-on workshop.

Literature

1. R. E. MAIZELL: How to find chemical information, John Wiley, New York 1987
2. S. JAMES: Using literature, John Wiley, Chichester 1987

Advised literature

1. J. FIALA: Spectra Data Bases for Chemical Compound Identification, Computer Physics Communications 33 (1984), s. 85-89