Number 70 Codata Newlsetter
February 1995
HIGHLIGHTS21st Century Data Challenges
An Inter-Association Workshop, sponsored by the International Association of Seismology and Physics of the EarthUs Interior (IASPEI), and co-sponsored by the International Association of Geodesy (IAG), the International Association of Geomagnetism and Aeronomy (IAGA), the ICSU Committee on Data for Science and Technology (CODATA), and the ICSU Panel on World Data Centers will be held all day on Thursday, July 13, 1995, and will consist of invited and contributed oral papers, and a poster session during the International Union of Geodesy and Geophysics General Assembly, Boulder, Colorado, U.S.A., July 3-14, 1995.
This Workshop will focus on the changing requirements of the research community for access to scientific data in the next century. Important aspects of these requirements are likely to involve high band-width networks, distributed data archive and dissemination facilities, sophisticated network search and retrieval systems, parallel processor computing facilities, and innovative ways to provide data to non-technical users. These will be accompanied by software developments such as hierarchical data systems, artificial intelligence, and neural networks, the use of geographic information systems, and advances in optical character recognition methods. This Workshop will provide a forum for interactions between research geophysicists concerned about data availability and the computer scientists who will design the data systems of the future.
Abstracts are to be submitted to the American Geophysical Union by February 1, 1995 and copies to the Principal Convenor. For more information, contact any of the Convenors.
Principal Convener: Dr. Michael A. Chinnery, National Geophysical Data Center, 325 Broadway, Boulder, Colorado 80303, U.S.A. Telephone: +1-303-497-6215; Fax: +1-303-497-6513; E-mail: mchinnery@ngdc.noaa.gov
Co-Convener: Prof. G. A. Sobolev, Institute of Physics of the Earth, Molodezhnaya 3, Moscow 117296, RUSSIA. Telephone: +7-095-930-0546; Fax: +7-095-930-5509; E-mail: sgc@adonis.iasnet.com
Co-Convenor: Prof. C. C. Tscherning, Geophysical Department, University of Copenhagen, Haraldsgade 6, DK2200 Copenhagen N., DENMARK. Telephone: +45-35-320582; Fax: +45-35-822565
Issues in the Transborder Flow of Data
The U.S. National Committee for CODATA is undertaking a major international
study to identify important issues and trends in the transborder flow of
scientific and technical (S&T) data, particularly on electronic networks.
The study will characterize the technical, legal, economic, and policy
issues that have an influenceQwhether favorable or negativeQon access by the
scientific community to S&T data. Special attention will be given to the
specific conditions inherent in the transborder transfers of electronic S&T
data among the academic, governmental, and private sectors. The study will
then identify and describe those barriers that have the most adverse impact
in discipline areas within CODATA's purviewQthe physical, astronomical,
biological, and geological sciencesQand across those disciplines, using
representative examples. Finally, it will identify trends likely to have
significant discipline-specific and interdisciplinary influence on the use
of S&T data, particularly in electronic forms, and, where appropriate,
suggest approaches that could help overcome barriers to access in the
international context. The study is being conducted between July 1, 1994
and June 30, 1995. Its goal is to help improve data access and services
internationally.
This study follows up on a similar survey and report done by CODATA and the
International Council for Scientific and Technical Information (ICSTI) in
1990. If you have information on significant issues (e.g., restrictions on
data, cost recovery policies, academic scientists' needs, protection of
intellectual property, effect on economically developing countries,
technical barriers, Internet, etc.), regarding the dissemination of and
access to numerical data in the natural sciences from the legal, policy,
economic, and technical perspectives, please send your response and any
related documentation you are able to provide to: Paul F. Uhlir, Director,
usnc/codata, National Research Council, 2101 Constitution Avenue, N.W.,
Washington, DC 20418, U.S.A. Telephone (202) 334-3061; Fax: (202)
334-2154; Internet: puhlir@nas.edu.
Materials Database Management TG
Further cost/benefit studies by the Task Group are contemplated. These
studies will distinguish between public and private databases, and between
online, PC, and CD-Rom and include anecdotal accounts where appropriate.
Decision about the next meeting site and date was deferred.
New Edition of CODATA Glossary
The 1991 first edition of the Glossary produced primarily by Jack H.
Westbrook was a resounding success. An updated and expanded edition to be
created by a Working Group of about seven people representing particular
areas is already underway. Five of them have already accepted the invitation.
Proposed Membership:
The new initiative is also being directed by Jack H. Westbrook. Those
wishing to help criticize, enhance, or expand the present document are
welcome to send their suggestions directly to Dr. Jack H. Westbrook,
Brookline Technologies, 5 Brookline Road, Ballston Spa, NY 12020, USA;
Tel/FAX: 1-518-885-8840; or to communicate with other members of the Working
Group.
New Books
CODATA Books
CODATA Monograph Series Volume 3. International Geothermodynamic Tables.
Editors: I. L. Khodakovsky, E. F. Westrum, Jr., Bruce H. Hemingway.
Forthcoming (ca. June 1995).
CRC Handbook of Thermophysical and Thermochemical Data, Editors: D. R. Lide,
H. V. Kehiaian. [c,d]
The software program -CRCTHERM - contains algorithms for calculating properties
and values based on parameters tabulated in the handbook. To create your
own customized tables, simply take the compounds you need from the book,
enter them into your computer, and specify the temperature, pressure, or
composition range. Coefficients in the equations used to express the
dependence for a given property are stored on disk for each property or
mixture at a single value of the variable or over a range, printing the
results or saving them to disk. The default units are SI, but all other
common units have been included.
For each group of properties, data are given for representative substances
of different chemical classes, emphasizing the compounds of the greatest
industrial and laboratory importance. Those properties that are functions
of temperature, pressure, or composition are presented as equations with
tabulated coefficients. Properties presented in the handbook include:
Catalog no. 197MZL (Lide). 1994, 528 pp., 5.25" diskette. ISBN:
0-8493-0197-1. U.S. $149.95/Outside U.S. $180.00. CRC Press, Inc., 2000
Corporate Blvd., N.W., Boca Raton, Florida 33431-9868.
From Technical Database Services, Inc., 135 West 50th Street, Suite
1170, New York, NY 10020-1021, USA. Telephone: (212) 245-0044. Fax: (212)
247-0587.
1993. 638 pp. ISBN 3-926959-39-8. From DECHEMA Deutsche Gesellschaft
für Chemisches Apparatewesen, Chemische Technik und Biotechnologie e.V.,
Postfach 150104, D-60061 Frankfurt am Main, Germany.
1993. 258 pp. ISBN 3-926959-41-X. From DECHEMA Deutsche Gesellschaft
für Chemisches Apparatewesen, Chemische Technik und Biotechnologie e.V.,
Postfach 150104, D-60061 Frankfurt am Main, Germany.
Numerical data on the heat capacity, entropy, enthalpy, and Gibbs energy of
compounds and the enthalpy and Gibbs energy of formation is given when
available. The tables are accompanied with comments providing information
on the original spectral and structural parameters, or at least an
indication of the sources of this information. Where possible, comparisons
with previous calculations and with experimentally-based third law or
equilibrium data are given.
Volume I also contains the thermodynamic data for the elements, inorganic
compounds and radicals, and organic compounds and radicals C1 to C4.
Volume II contains thermodynamic data for organic compounds and radicals C5
to C36. Volume II is also provided with a diskette for an IBM-PC or
compatible computer containing the ASCII file of the coefficients of the
temperature dependence of the thermodynamic functions.
Each volume contains only references specific to that volume (about 2000 in
Volume I and more than 900 in Volume II). The index contained in each
volume covers all the compounds contained in both volumes.
This very relevant tour de force is exceptionally excellent in all
respects - typography (in TEX), mathematically, alternative searching
procedures, as well as with respect to its chemical thermodynamics.
Volume I. Library of Congress Card No. 94-060955. 1994. 815 pp. ISBN
1-883400-03-1. Price: USA $250; other countries $280 (prepaid). Volume II.
Library of Congress Card No. 94-060955. 1994. 1010 pp. ISBN
1-883400-04-X. Price: USA $250; other countries $280 (prepaid). Two Volume
Set. ISBN 1-883400-05-8.
From TRC, TRC Data Distribution, The Texas A&M University System,
College Station, TX 77843-3124, USA. For more information call (409)
845-5981 or FAX (409) 862-2352.
Thermochemical Data of Organic Compounds - This comprehensive,
up-to-date compilation covers standard enthalpies of formation of both
liquid and gaseous phases at 298.15K of organic compounds obtained from
experimental data on 3,000 organic compounds. These are derived from the
literature through the end of 1992. Data are subdivided into more than 300
sets defined by a systematic hierarchy of codes corresponding to the
presence of functional groups and/or ring systems.
The tables of data presented in this book are a great advance in
comprehensive coverage and in critical evaluation, and supersede previous
tables of data. This book is the most important source of thermochemical
data for organic compounds now available, and users of these tables will be
grateful to the author for the effort and care expended in their production.
(A careful search revealed the omission of few data on certain compounds.)
The organization of the data and the use of a new parametric scheme allows
extrapolation of data within and between families of structurally related
compounds to yield missing values. The bibliography consists of more than
1,400 original publications. Three indexes (net formula, chemical name and
Chemical Abstracts Service Registry Number) are included to simplify a
search for compounds.
Library of Congress Card No. 93-061806. 1994. 472 pp.
ISBN-1-883400-01-5. Price: $250 USA ($280 elsewhere), prepaid.
CODATA Calendar
CODATA Supporting Organizations 1995
Supporting Organizations foster CODATA's activities and objectives in many
ways and receive certain perquisites and benefits. They are entitled to
choose their category of adherence (and the corresponding dues) and usually
designate a "Contact" person and may send an Observer to the General
Assembly. [Organizations desiring to become Supporting Organizations should
contact the Executive Director or the Secretary General.]
Task Group on Materials Database Management
NETWORKS: MPD NETWORK OPERATIONS IN TRANSITION
The National Materials Property Data network (NMPDN), Inc. has ceased to
operate as a separate entity. Intellectual rights and trademarks of NMPDN
have been transferred to the Materials Property Council (MPC), Inc. MPC in
cooperation with a team of advisors including J. G. (Gil) Kaufman, former
head of NMPDN, Inc. and Dr. John R. Rumble, Acting Manager of Standards
Reference Data Program at the National Institute of Standards and
Technology, will consider and take appropriate action on future
implementation of the MPD Network technology.
FURTHER INFORMATION: Dr. Satoshi Nishijima, National Research Institute for
Metals (NRIM), 1-2-1 Sengen Tsukuba 305, Japan, Tel: +81-298 53 1000, Fax:
+81 298 53 1005
Editors:
Editor: Edgar F. Westrum, Jr.
Associate Editor: Phyllis Glaeser
Published four times per year (February, May, August, November)
Assistance in dissemination provided by National Committees.
Working and collaborating by mail, e-mail, and telefax, they hope by late
1996 to produce a better product. The scope of their endeavor will include:
substitution of standard for ad hoc definitions, improvement of ad hoc
definitions; deletion of un-needed, deprecated, or controversial terms;
introduction of new terms and definitions; addition and improvement of
thesaurus relationships; and possibly to identify term equivalents in other
languages.
J. E. Dubois, Chemistry (France)
H. Bestougeff, Information Science (France)
L. Blaine, Biology (USA)
J. H. Westbrook, Materials (USA)
T. V. Gulashvili, Atomic Energy (Russia)
I Fujiwara, Information Science (Japan)
A. Heck, Astronomy (France)
Other Books and/or Databases
Geothermodynamic Tables is a prototype volume on geothermodynamic
data produced by the Task Group on Geothermodynamic Data Tables.
Expected ca. June 1995. Approximately 300 pp. From CODATA Secretariat,
51 Blvd. de Montmorency, 75016 Paris, France, or Edgar F. Westrum, Jr.,
Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-1055
USA.
Numerica® Logkow Database.
Thermochemical Data - The CRC Handbook of Thermophysical and
Thermochemical Data is an interactive software and handbook package that
provides an invaluable source of reliable data embracing a wide range of
properties of chemical substances, mixtures, and reacting systems. The
handbook and software together quickly and easily generate property values
at any desired temperature, pressure, or mixture composition.
All data are derived from evaluated sources and presented in SI units. All
properties are defined, thermodynamic relationships are explained, and
extensive references to other compilations and databases of thermodynamic
and transport properties are included.
DECHEMA Chemistry Data Series, Vol. XII, Electrolyte Data Collection; Part
1a, Conductivities, Transference Numbers, Limiting Ionic Conductivities of
Ethanol Solutions; Authors: J. Bartel, R. Neueder; Editors: R. Eckermann,
G. Kreysa.
LogKow Database - A new database providing more than 22,000
experimentally measured log KOW values for 14,650 chemical compounds is now
available. The partition coefficient for a chemical in a specific solvent
systemQoctanol and waterQknown as log KOW, has become the standard value
for predicting biological activity in many applications, notably as the
standard of the U.S. Environmental Protection Agency. It claims to provide
critically evaluated values for chemicals of interest because of their
environmental, pharmaceutical, or health and safety effects. Included are
organic compounds such as steroidal and non-steroidal drugs, other
pharmaceuticals, poisons, toxins, amino acids, peptides, herbicides,
pesticides, fungicides, insecticides, dyes, etc. Searches can be done by
CAS Registry number, full or truncated molecular formula, chemical name, or
the user may enter upper and lower value limits to retrieve all substances
with log KOW values within a specified range. References from a full
bibliography of over 1,500 references in CAS style can be viewed at a
keystroke.
DECHEMA Chemistry Data Series, Vol. XII, Electrolyte Data Collection; Part
1b, Conductivities, Transference Numbers, and Limiting Ionic Conductivities
of Solutions of Propanol, Butanol, and Higher Alcohols. Authors: J.
Bartel, R. Neueder, P. Schröder; Editor: G. Kreysa.
Electrolyte Data XII, 1a - Electrolyte Data is a volume of the
DECHEMA Chemistry Data Series providing scientists and engineers with
reliable data. The collection of data on thermodynamic, transport,
dielectric and spectroscopic data for electrolyte solutions and their
solvents began in 1976 within the framework of the DECHEMA study "Forschung
und Entwicklung zur Sicherung de Rohstoffversorgung" and was the reason for
the development of the database ELDAR (ELectrolyte DAta Regensburg) at the
University of Regensburg. Up to now, approximately 500,000 measured data of
electrolyte solutions from 16,000 publications have been stored in ELDAR.
"Electrolyte Data" and the database ELDAR have complementary functions.
The data books give a clear arrangement of critically selected recommended
data for each property of an electrolyte solution. The electrolyte
solutions are classified by their solvents and solvent mixtures. The
electrolytes are arranged in alphabetical order according to their molecular
formulas, which are also written in the alphabetical order of their chemical
elements. Indices of the formulas names and Chemical Abstracts Service
(CAS) Registry Numbers facilitate searching.
Smoothed data from the literature are not included in the tables. They
already have been subjected to special adjustment procedures by the authors
with the help of a variety of fitting equations and different solvent
parameters, and therefore are unsuited as the basic data for the calculation
of recommended values. The volume Electrolyte Data was guided by the
rules of the Commission 1.2, Thermodynamics, of the Physical Chemistry
Division of IUPAC.
Thermodynamics of Organic Compounds in the Gas State (Volumes I and II).
Authors: M. Frenkel, G. J. Kabo, K. N. Marsh, G. N. Roganov, R. C. Wilhoit.
PC Diskette (IBM) incorporated.
Electrolyte Data XII, 1b - This volume continues
the critical evaluation for solutions in butanol and higher alcohols. In
this volume the third part of a very comprehensive collection of properties
of electrolyte solutions is presented. These include values of solvent
properties and distance parameters, conductivities of dilute and
concentrated solutions, transference numbers and limiting ionic
conductivities in C3 and higher alcohols. The data are preceded by a
detailed introduction, showing various correlation methods and giving the
theoretical basis for the interpretation of the data.
Thermodynamics of Organic Compounds - More than a quarter century
has elapsed since Stull, Westrum, and Sinke published their comprehensive
monograph on the thermodynamic properties of organic compounds, and a
database providing a comprehensive summary of recent advances in statistical
thermodynamic calculation methods, as well as the systematic collection of
thermodynamic data or organic compounds, is long overdue. The present
publication is a result of almost three years of collaboration between the
Thermodynamics Research Center (TRC) at the Texas A&M University System and
the Laboratory of Thermodynamics of Organic Compounds (LTOC) at the
Byelorussian State University (Minsk). Volume I contains a description of
the methods of statistical mechanics as applied to thermodynamic properties
of organic compounds as well as information on the methods of determination
of molecular data, peculiarities of practical calculations, and estimates of
the uncertainties obtained. Volume II also contains a review of the
existing empirical functions used to express the temperature dependence of
the thermodynamic properties of the ideal gas, their comparisons, and test
results required to make a judgment about the most reliable functional form.
Thermochemical Data and Structures of Organic Compounds. Volume I. Author:
J. B. Pedley.
1995
March
5 Publications Committee. Paris, France
6-7 CODATA Executive Committee. Paris, France
8-9 Working Group on Data Access. Paris, France
9-10 Commission on Standardized Terminology for Access to
Biological Databanks. Geneva, Switzerland
May
9-10 Materials Database TG. Paris, France
1996
September
29-Oct 3 International CODATA Conference. Tsukuba, Japan
October
4-5 CODATA General Assembly. Tsukuba, Japan
CLASS A
Begell House, Inc., Contact: Dr. W. Begell
BIOSIS UK-Zoological Record, Contact: Mr. Michael N. Dadd
Defense Technical Information Center, Contact: Mr. Kurt Molholm
International Atomic Energy Agency, Contact: Dr. Charles L. Dunford
Laboratoire National d'Essais (France), Contact: Dr. J. P. Calis
National Library of Medicine, Contact: Dr. Donald A. Lindberg
Science & Technology Information Center (SCITIC), Egypt, Contact: Mrs. Hoda
A. El-Sharawy
CLASS B
American Institute of Physics, Contact: Dr. Marc H. Brodsky
Beilstein Institut, Contact: Dr. Clemens Jochum
Chemical Abstracts Service, Contact: Dr. Ronald L. Wigington
CRC Press, Inc., Contact: Mr. James K. Brody
CERET, Contact: Mr. Albert Truyol
DECHEMA
Fachinformationszentrum Chemie, GmbH (FIZCHEMIE), Contact: Dr. R. Deplanque
Japan Association for International Chemical Information (JAICI), Contact:
Dr. H. Chihara
Russian Research Center for Standardization, Information & Certification of
Materials (VNITS
SMV), Contact:Prof. A. D. Kozlov
CLASS C
Boehringer Mannheim K. K., Contact: Dr. H. Kobatake
Centre de Documentation de l'Armement, Paris (CEDOCAR), Contact: Mr. C.
Paoli
Comissao Nacional de Energia Nuclear, Contact: Eng. Elisabeth Braz Pereira
Gomes
Design Institute for Physical Property Data (DIPPR), Contact: Ms. Marilyn
B. Williams
Edenglen S. A., Contact: Mr. Michael Klinger
Engineering Information, Inc., Contact: Dr. John J. Regazzi
National Centre for Science Information (N.C.S.I.), Contact: Dr. T. B.
Rajashekar
Office of Japan Society for CODATA, Japan Society of Information &
Knowledge, Contact: Dr.
Kichiya Gosho
Protein Data Bank, Contact: Ms. Pamela A. Esposito
Protein Information Resources (PIR), Contact: Prof. Akira Tsugita
Technical Database Services, Inc., Contact: Dr. Mildred R. Green
Materials Database Newsletter, March 1995, Number 20
Effective August 1, 1994, MPD Network as a separate service on STN
International was discontinued. STN will continue to offer most of the MPD
databases, which can be searched effectively using STN commands, along with
a number of other complementary STN databases that contain engineering
information. The numeric materials property databases accessible on STN
include PLASPEC, IPS, PDLCOM, and PLASNEWS. In addition, AAASD, ALFRAC,
ASMDATA, COPPERDATA, and NISTCERAM are accessible but will no longer be
updated.
THE INTERNET
The use of the Internet for the exchange and dissemination of information
has shown rapid growth in recent times. The Editor would welcome
information about current and planned proposals that exist for using the Net
for materials property information.
FORTH-COMING EVENTS
The Fifth International Symposium on the Computerization and Networking of
Materials Data will take place 6-8 November 1995 at Tsukuba Science City in
Japan. The main theme will be Global Sharing of Materials Information for
Research and Development and Decision Making. Topics covered will include:
Dissemination and Utilization of Data for Materials Standards, Data Transfer
and Exchange; Materials Data Analysis for Quality and Reliability; Role of
Materials Information for Global Issues on Resources and Recycling;
Calculated and Processed Data Produced by Super-Computing; Legal Liability
of Developers and End-Users of Computerized Materials Information; Economic
Impact of Computerized Materials Information Systems; Possibility of
Hypermedia to Describe the Complexity of Materials and their Behavior;
Specialized Materials Information Towards Perfect Engineering; and the Role
of Materials Data Systems in the Interplay Between Computation and
Experiment.
EDITOR: W. G. Jackson, The Institute of Materials, 1 Carlton House Terrace,
London SW1Y 5DB, UK: Tel +44 71 839 4071; FAX +44 71 839 2289. There are no
restrictions on the reproduction and distribution of the contents of this
Newsletter.
Department of Chemistry, University of Michigan,
Ann Arbor, MI 48109-105
Telephone: (313) 764-7357 / Telex: 8102236056
FAX: +1-313-747-4865
CODATA Secretariat, 51 Blvd. de Montmorency,
75016 Paris, France
Telephone: 33 1 45250496 / Telex: 645554 F
FAX: +33 1 42881466 / Cables: ICSU Paris 016