317 Fresenius Z Anal Chem (1982) 311:317 - 9 Springer-Verlag 1982

Hierarchically Structured Computer Systems for Analytical Chemistry

brought into operation in 1981. The system is built from two V A X l l / 7 8 0 computers sharing peripheral resources. Experimental data from remote analytical instruments are gathered in real-time via satellite processors connected with coaxial cables and DMA-interfaces to the central computers. Several other small computer systems are transferring completed data files via asynchroneous serial lines. This centralized system is used for all kind of computer applications of the two institutes : for quantum chemical calculations, X-ray structure determinations, spectrometry and chromatography as well as for chemical literature search, text processing, administrative tasks, etc. The essential criteria for designing and using this or similar structured systems are discussed.

E. Ziegler Max-Planck-Institut ffir Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-4330 Miilheim/Ruhr, Federal Republic of Germany

Hierarchisch aufgebaute Rechnersysteme flit die Analytik Abstract. For the Max-Planck-Institutes in Mfilheim (Germany) a new centralized computer system has been designed and

Fresenius Z Anal Chem (1982)311:317 - 9 Springer-Verlag 1982

Library Search in Analytical Chemistry

Abstract. The library search applied as a tool for the fast retrieval of chemical information is described in detail. The advantages, problems, and solutions for different types of data collections and banks (spectral collections, numeric data, textual data) associated with the use of the library search are outlined and discussed. The inclusion of the library search into a real information system is shown by example of the complex chemical information system " K I S I K " , based on three different spectrometric methods and on structural information.

J. Zupan Institute of Chemistry, "Boris Kidri~", Hajdrihova 19, YU-61000 Ljubljana, Yugoslavia

Bibliothekssuehe in der Analytischen Chemie

Fresenius Z Anal Chem (1982) 311:317 - 9 Springer-Verlag 1982

Computer Assisted Structure Elucidation M. Munk Department of Chemistry, Arizona State University, Tempe, Ariz., USA

Strukturaufkl~irung mit Computer-Hilfe

Abstract. Program case, an evolving computer model of the structure elucidation process, treats three major tasks: reduction of chemical and spectral properties to their structural implications, generation of complete molecular structures compatible with the structural features identified, and ranking these structures by comparing predicted and observed spectral properties. Current program status and application will be discussed.

Fresenius Z Anal Chem (1982) 3 1 1 : 3 1 7 - 318 - 9 Springer-Verlag 1982

Chemical Data Banks: Essential Requirements or Established Garbage? J. T. Clerc Pharmazeutisches Institut der Universitfit, Baltzerstr. 5, CH-3012 Bern, Schweiz

Chemische Datenbanken: notwendig oder fragwiirdig? Computerized data banks are nowadays becoming fashionable in Analytical Chemistry, in particular for the spectroscopy based identification and structure elucidation of organic compounds. Here, spectroscopy is predominantly used in an empiric way, the interpretation of the spectra being based on the comparison with

previously recorded spectra of reference compounds of known structure. The requirement for access to comprehensive spectra libraries is thus obvious, and consequently, considerable amounts of time and money are currently spent in compiling such collections. However, for a reference spectra compilation to be truly useful in everyday applications it has to meet a number of requirements. These will be discussed in the present lecture. The data bank's answer to a question can obviously not be better than the data base provided: If no suitable reference compound exists within the data bank, even the most sophisticated retrieval algorithms cannot provide a useful result. Thus, the contents of the compilation is of fundamental importance. On the other hand, a data compilation with an ideal composition is useless if there exists no suitable mechanism for selectively retrieving the stored information: The organization of the data sets and their accessibility are equally important. If the user, in general an analytical chemist, has to become thoroughly acquainted with all atrocities of electronic data processing and data