636-0827/01 – Chemical and Materials Databases (CHaMD)
| Gurantor department | Department of Material Engineering | Credits | 4 |
| Subject guarantor | prof. Ing. Vlastimil Vodárek, CSc. | Subject version guarantor | prof. Ing. Vlastimil Vodárek, CSc. |
| Study level | undergraduate or graduate | Requirement | Compulsory |
| Year | 1 | Semester | summer |
| | Study language | Czech |
| Year of introduction | 2004/2005 | Year of cancellation | 2015/2016 |
| Intended for the faculties | FMT | Intended for study types | Follow-up Master |
Subject aims expressed by acquired skills and competences
- Describe the dabases of substances, structures, phase diagrams, reactions and
properties of materials as well as spectra for their identifications.
- Acquaint with activities of institutions that collect, edit and disseminate such
information (Gmelin, Beilstein, Landolt-Boernstein, Elsevier).
- Explain the way in which the chemical, materials and reaction databases are built
and the manner by which they are handled.
- Make clear how these databases are used in searching structural regularities
and structure-properties (structure-reactivity) correlations with the view of
predicting and developing new materials and technologies.
- Illustrate how to work with literature and bibliographic information databases, particularly in context of products of the worlds´ top information industry centers - Chenical Abstracts Service and Institute for Scientific Information.
Teaching methods
Lectures
Tutorials
Summary
A broad range of databases is described, in detail, including databases of
structure and properties of materials, spectral databases for materials
identification and reaction databases. Account of activities of institutions
that collect, edit and disseminate such information is given. The way in which
chemical, materials and reaction databases are built is explained and the way
of handling these databases is described. The uses of databases in searching
structural regularities and structure-properties (structure-reactivity)
correlations is accentuated with the view of predicting and developing new
materials and technologies. The use of literature and bibliographic information databases is especially illustrated by numerous products of the world´s top information industry centers - Chemical Abstract Service a Institute for Scientific Information.
Compulsory literature:
1. R. E. MAIZELL: How to find chemical information, John Wiley, New York 1987
2. S. JAMES: Using literature, John Wiley, Chichester 1987
Recommended literature:
1. J. FIALA: Spectra Data Bases for Chemical Compound Identification, Computer Physics Communications 33 (1984), s. 85-89
Additional study materials
Way of continuous check of knowledge in the course of semester
E-learning
Other requirements
There are no further requirements.
Prerequisities
Subject has no prerequisities.
Co-requisities
Subject has no co-requisities.
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.
Conditions for subject completion
Occurrence in study plans
Occurrence in special blocks
Assessment of instruction
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