Chemical Information Bulletin, Volume 31, Number 3, Fall/Winter 1979 Page: 1
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Assistant Secretary 1980-1981:
Alternate Councilor 1980-1982:
Robert E. Buntrock
Barbara G. Prewitt
Peter F. Rusch
Peter F. Sorter
Bruno M. Vasta
NOTES FROM WASHINGTON, D.C.
SYMPOSIUM ON TECHNIQUES AND PROBLEMS
IN RETRIEVAL OF NUMERICAL DATA
The half-day symposium on "Techniques and Problems in Retrieval of
Numerical Data" was held at the Washington, D.C., ACS National
Meeting on 12 September 1979. W. Val Metanomski (Chemical Abstracts
Service), presiding, highlighted the fact that thousands of data are being
compiled daily and stored in many places, but that only a small fraction
of it can easily be found. If we consider business, social, and economic
data as well as scientific and technological data, as many as 150 data
bases containing nonbibliographic data have been identified. An added
complication is that many scientists would like to have some degree of
confidence in the data they are finding. Thus, there is a demand for
verified and validated data. Many national and international organizations
have suggested various ways of data indexing to facilitate access to
the data. The growing interest in numerical data bases and the urgency to
use this information to solve common problems is obvious from the
number of meetings and conferences planned in the near future on this
The speakers discussed a variety of topics dealing with different
aspects of the current state-of-the-art in numerical data retrieval. The audience
heard a review on numerical data indexing; a description of the
design and utilization of two data bases containing chemical and thermodynamics
data; an overview of chemical data activities (governmentsponsored
and industrial, U.S. and foreign) from the vantage point of the
Numerical Data Advisory Board; and reports from two users, one-a
large industrial laboratory, the other-a data compiler, about their experience,
techniques, and questions.
John W. Murdock (Informatics, Inc.) gave a comprehensive review and
analysis of programs aimed at developing methodologies for indexing the
numerical data. He provided a set of long-range recommendations addressed
to primary and secondary service publishers, government agencies,
and national and international organizations. Bettijoyce B. Molino
(National Bureau of Standards) described OMNIDATA, an interactive
system for the retrieval, analysis, and dissemination of chemical data.
About 30 modules are available to aid the chemist in statistical and
graphical analysis, data manipulation, and file management. Randolph C.
Wilhoit (Texas A&M University) reported on the design of a multipurpose
thermodynamic data file. He stated that the proper use of relationships
and correlations between properties is the key factor to internal consistency
and to the reliability and accuracy of the retrieved thermodynamic
data. Donald T. Hawkins (Bell Laboratories) identified the
needs for numerical data in the physical property area and described
retrieval techniques. He cited examples of commercially available online
numeric data retrieval systems and user aids. G. Cynthia Carter (National
Academy of Sciences) explained the function of the Numerical Data Advisory
Board and gave an overview of current U.S. and foreign numerical
data activities and programs. She stated that coordination and assistance
is provided to data activities in physics and chemistry, but that further attention
is needed in education, standardization, and cooperation in data
dissemination. Donald M. Kirschenbaum (State University of New York)
related the problems encountered by a data compiler with seven years experience
in compiling data about proteins. His presentation contained
questions concerning the duties, obligations, and responsibilities of a
data compiler with respect to the selection, usefulness, validity, and
reliability of data.
SYMPOSIUM ON CRYSTALLOGRAPHIC
DATA BASES FOR CHEMISTS
This symposium presented the current status and possible methods of
use by the chemical community of five numeric crystallographic data
Professor I. Brown of McMaster University, Hamilton Ontario, Canada
opened the session with a general summary of the types of data in
crystallographic data bases and the kinds of questions asked by chemists.
He noted that due to deposition of unpublished data and due to critical
evaluation of entries that the contents of the data bases are more complete
and accurate than the data in the primary journals. He also announced
the initiation of a new data base effort in which the Inorganic
Crystal Structure Data Base will be created.
Dr. F. Allen of the Crystallographic Data Centre, University Chemical
Laboratory, Cambridge, England discussed the opportunities for
chemical research using the Cambridge Crystallographic Data Base. This
data base contains bibliographic information, chemical connectivity
tables and evaluated structural data for some 25,000 organic, organometallic
and metal complex compounds. Use of the NBS Crystal Data File
for chemical identification was presented by Dr. J. Stalick, of the NBS
Crystal Data Center, Washington, D.C. 20234. This data base contains
crystallographic, chemical, physical property and bibliographic data on
over 57,000 substances. It was emphasized that unit cell parameters are
the best single way to characterize and identify crystalline materials.
Single crystal techniques, requiring a couple of hours, are used to obtain
the required cell data. The most widely used crystallographic data base is
the Powder Diffraction File which can be used to identify pure phases
and, more importantly, components in mixtures. This data base contains
over 32,000 entries with a strong emphasis on inorganic phases. Mr. R.
Jenkins, Philips Electronics Instruments, reviewed the application of
various publications and subfiles of powder diffraction data published by
the International Centre for Diffraction Data, 1601 Park Lane, Swarthmore,
PA. Because of major developments in laboratory automation,
there is a demand for the development of more rapid and reliable search
procedures. The Metal Data File and its interaction with other
crystallographic data bases was discussed by Dr. L. Calvert, National
Research Council of Canada, Ottawa. This file contains crystallographic
data for metals and intermetallics. Data are extracted from the Metals
file and used for entries in the Powder Diffraction File and the NBS
Crystal Data File.
The session was concluded with a discussion of the NIH-EPA Chemical
Information System (CIS) by Dr. G. Milne of NIH, Bethesda, MD. This
system contains the NBS Crystal Data File, the Powder Diffraction File,
the Cambridge Crystallographic Data Base, and many other chemical
data bases. CIS enables chemists and information specialists to make use
of extensive crystallographic information for the purpose of identificaCHEMICAL
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American Chemical Society. Division of Chemical Information. Chemical Information Bulletin, Volume 31, Number 3, Fall/Winter 1979, periodical, Autumn 1979; Philadelphia, Pennsylvania. (digital.library.unt.edu/ark:/67531/metadc5688/m1/3/: accessed May 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; .