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NBS TECHNICAL NOTE 1122

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U.S. DEPARTMENT OF COMMERCE/ National Bureau of Standards

Summary of On-Line or Interactive

Physico-Chemical Numerical

Data Systems

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2
NATIONAL BUREAU OF STANDARDS

The National Bureau of Standards' was established by an act ot Congress on March 3, 1901. The Bureau's overall goal is to strengthen and advance the Nation's science and technology

and facilitate their effective application for public benefit. To this end, the Bureau conducts

research and provides: (1) a basis for the Nation's physical measurement system, (2) scientific and technological services for industry and government, (3) a technical basis for equity in trade, and (4) technical services to promote public safety. The Bureau's technical work is per- formed by the National Measurement Laboratory, the National Engineering Laboratory, and

the Institute for Computer Sciences and Technology.

THE NATIONAL MEASUREMENT LABORATORY provides the national system of

physical and chemical and materials measurement; coordinates the system with measurement

systems of other nations and furnishes essential services leading to accurate and uniform

physical and chemical measurement throughout the Nation's scientific community, industry,

and commerce; conducts materials research leading to improved methods of measurement,

standards, and data on the properties of materials needed by industry, commerce, educational

institutions, and Government; provides advisory and research services to other Government

agencies; develops, produces, and distributes Standard Reference Materials; and provides

calibration services. The Laboratory consists of the following centers:

Absolute Physical Quantities^ — Radiation Research — Thermodynamics and

Molecular Science — Analytical Chemistry — Materials Science. THE NATIONAL ENGINEERING LABORATORY provides technology and technical ser- vices to the public and private sectors to address national needs and to solve national problems; conducts research in engineering and applied science in support of these efforts; builds and maintains competence in the necessary disciplines required to carry out this research and technical service; develops engineering data and measurement capabilities;

provides engineering measurement traceability services; develops test methods and proposes

engineering standards and code changes; develops and proposes new engineering practices;

and develops and improves mechanisms to transfer results of its research to the ultimate user. The Laboratory consists of the following centers:

Applied Mathematics — Electronics and Electrical Engineering- — Mechanical

Engineering and Process Technology- — Building Technology — Fire Research —

Consumer Product Technology — Field Methods.

THE INSTITUTE FOR COMPUTER SCIENCES AND TECHNOLOGY conducts

research and provides scientific and technical services to aid Federal agencies in the selection, acquisition, application, and use of computer technology to improve effectiveness and

economy in Government operations in accordance with Public Law 89-306 (40 U.S.C. 759), relevant Executive Orders, and other directives; carries out this mission by managing the Federal Information Processing Standards Program, developing Federal ADP standards

guidelines, and managing Federal participation in ADP voluntary standardization activities; 'provides scientific and technological advisory services and assistance to Federal agencies; and

provides the technical foundation for computer-related policies of the Federal Government.

The Institute consists of the following centers:

Programming Science and Technology — Computer Systems Engineering.

'Headquarters and Laboratories at Gaithersburg, MD, unless otherwise noted; mailing address Washington, DC 20234. 'Some divisions within the center are located at Boulder, CO 80303.
RATIONAL SUmiAV

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Summary of On-Line or Interactive Zll^'Zc

Physico-Chemical Numerical ol/^r ^

Data Systems ^usisi — /lo. //p->

Joseph Hilsenrath

Office of Standard Reference Data

National Measurement Laboratory

National Bureau of Standards

Washington, DC 20234

h

U.S. DEPARTMENT OF COMMERCE, Philip M. Klutznick, Secretary

Luther H. Hodges, Jr., Deputy Secretary

Jordan J. Baruch, Assistant Secretary for Productivity, Technology and Innovation

NATIONAL BUREAU OF STANDARDS, Ernest Ambler, Director

Issued October 1980
National Bureau of Standards Technical Note 1122

Nat. Bur. Stand. (U.S.). Tech. Note 1122. 24 pages (Oct. 1980) CODEN: NBTNAE

U.S. GOVERNMENT PRINTING OFFICE

WASHINGTON: 1980

For sale by the Superintendent of Documents. U.S. Government Printing OfUce

Washington. DC 20402 Price $1.75

(Add 25 percent for other than U.S. mailing)
Contents

Page

1. Introduction 1 2. Physico-Chemical Numerical Data Systems , 1

3. International Access to Numerical Data Systems 2

4. Comments on Tables A Through F 2

5. General References 3

6. Specific References 3

Table 1. Availability by Countries of Networks and Data Bases 6

Table A. Systems for Identification of Unknown Substances 8

Table B. Systems for Properties of Pure Substances and Mixtures 11 Table C. Systems for Metallurgical Calculations 13 Table D. Systems for Tables of Thermodynamic and Thermochemical

Properties of Individual Substances 14

Table E. Properties of Plastics etc. 14

Table F. Systems for Chemical Process Simulation and Design 15

Appendix A. The ASPEN Computer Program Survey 17 Appendix B. NIH-EPA Chemical Information System 18

Appendix C. Computer Programs for Handling Technical Data/

NBS Magnetic Tape Series 20

ni

Summary of On-Line or Interactive Physico-Chemical

Numerical Data Systems

Joseph Hilsenrath*

National Bureau of Standards, Washington, D.C. 20234

A brief description is given of 53 interactive physico-chemical numerical data systems, most of which

are on-line on international computer networks. The systems are listed under five headings: those

useful for identification of substances from spectroscopic data; those providing thermodynamic and

transport properties of pure components and mixtures; those which perform metallurgical calculations and draw phase diagrams; systems producing complete tables of thermodynamic properties of individual substances; and those for chemical process simulation, optimization, and design. References to published

descriptions of the systems, where they exist, are also given.

Key words: Chemical data; data banks; data bases; data networks; interactive systems; numerical data

bases; on-line data; physical data; spectroscopic data systems.

1. Introduction

The development of multi-user computer hardware and operating systems and associated

national and international communications networks has made it technically and economically

possible to provide users with on-line access to a wide variety of data systems.

Aside from bibliographic information, the data bases that are now on stream practically around-the-clock include: marketing, economic, actuarial, financial, and regulatory data; demographic and other census statistics; and weather, ecological, geological, geographical, and

other Earth data. Two of the leading U.S. value-added networks—GTE Telenet and Tymnet—offer more than

250 data bases. Nearly half of these are available on both networks. These data bases have been cataloged by a number of organizations, and most recently by the American Society for Information Science (ref. 1). There is a growing demand for a convenient

listing of on-line physical and chemical numerical data systems. This summary has been prepared

in response to this interest.

2. Physico-Chemical Numerical Data Systems

The 53 computerized numerical data systems included in this summary have been grouped

into 6 largely mutually exclusive categories. They are listed in tables A through F as follows:

Table A lists 17 systems useful for identification of unknown compounds via IR, UV, NMR,

and mass spectra as well as crystallographic data.

Table B lists 14 systems to retrieve, compute, or estimate thermodynamic and transport

properties of pure compounds or mixtures.

Table C lists five systems for metallurgical calculations and generation of these diagrams.

Table D lists four systems to compute complete tables of thermodynamic properties of

technically important fluids.

'Guest Worker, Office of Standard Reference Data, National Measurement Laboratory.

1
Table E lists two systems for physical properties of plastics including interaction of polymers

with propellants and other energetic materials.

Table F lists 11 systems for chemical process simulation, optimization, and design. See Appendix A for a discussion of the ASPEN survey of computer programs for chemists.

The systems in group A are based on relatively large data bases with 10,000 to 150,000

compounds. They are usually restricted to a single type of data, although three of the systems

listed (A5, A13, A16) combine a number of types of data in the same system. The systems in groups B, C, and E contain data or parameters for estimating hundreds rather than thousands of compounds. Those in group D provide detailed tables of thermal properties as a function of temperature and pressure for a single substance, such as ammonia (D2); for a small group of substances, such as cryogenic fluids (Dl); or for atmospheric gases (D4). A number of references are to proceedings of CODATA conferences. The Committee on Data

for Science and Technology (CODATA) was organized in 1967 by the International Council of

Scientific Unions (ICSU) to "work on an inter-disciplinary basis to improve the quality, reliability, and accessibility of data of importance to science and technology." The activities of CODATA and

its Task Groups were discussed in a paper by N. Kurti (ref. 2). The National Bureau of Standards and a number of other Government agencies including

NASA, DOE, NIH, and EPA collect, evaluate, and disseminate compendia of physico-chemical

data. Many of these were computer produced, and are often available on magnetic tape as well as

in published form. They are prime candidates for inclusion in on-line or batch mode retrieval systems. It is beyond the scope of this report to list the data collections available in computerreadable form. A useful, though incomplete, list of numerical data bases now under development

can be found in an article by F. U. Wetzler (ref. 3), "Data Banks for R and D." The NBS Office of Standard Reference Data sells or leases a number of data tapes listed in Appendix C reprinted

from the current list of publications (ref. 4) of the National Standard Reference Data System.

3. International Access to Numerical Data Systems

In the United States most networks can be reached by local telephone call in 200 or more

cities. Such "toll-free," actually, distance-independent network, access is now also possible in a dozen or so countries. A listing of available networks and associated communications charges in European countries can be found in a report (ref. 5) by A. Tomberg of the European Association

of Scientific Information Dissemination Centres (EUSIDIC).

Table 1 shows countries able to access the numerical data systems, listed here as well as five of the major U.S. networks. Of the 39 countries listed, all but 4 can access one oj more of these networks. Both of the U.S. value-added netivorks —GTE Telenet and Tymnet—can be accessed in 25 of the countries listed. Twelve of these countries are ser\'ed by at least four U.S. networks, and

in some cases by one or more local networks as well.

4. Comments on Tables A Through F

Six of the systems listed in Table A are part of the NIH-EPA Chemical Information System

(CIS). These are available from the same vendor on an international network (TELENET) and are integrated via the chemical registry^ number with eight other CIS systems (SANSS, OHM-TADS,

RTECS, MLAB, CAMSEQ II, CTCP, GINA, and the Federal Register Notices). A brief description

of these systems is contained in Appendix B. Fuller accounts are to be found in a series of papers by S. R. Heller and associates (refs. 6-8, A8.1-A8.3, AlO.l, A10.2).

The ELIZA program listed as A13 differs from the others in that it combines information on

IR, UV, NMR, and mass spectra with a number of chemical properties in a single system for identifying organic compounds. It was designed for use in teaching analvtical chemistr}\ and the

data base includes compounds normally found in college and universitv laboratories.
Zupan and colleagues at the Boris Kidric Chemical Institute in Yugoslavia have also implemented a system (A16) which combines IR, NMR, and mass spectra. A similar system

(A5) has been in operation for a decade or so at the Siberian Institute of Organic Chemistry in Novosibirsk.

The x-ray crystallographic search system (All) merits special notice. The data base upon

which it depends originated with and is kept current by the Crystallographic Data Centre at Cambridge University. The Cambridge crystallographic data base contains atomic coordinates,

bond angle, etc., as well as cell parameters and references for 25,000 organic compounds. This

system has been leased to accredited information centers and research laboratories in 18 countries,

though few yet have them on-line. Table 1 shows which countries operate accredited

crystallographic data centers. The systems Bl, B2, and B7 have a common characteristic. Each was developed with joint industrial and governmental cooperation and support under the supervision of the local engineering society which is actively engaged in its promotion and marketing.

In the area of metallurgy there is an even more interesting cooperative program which

crosses national borders. Systems C2, C4, and C5 are national implementations of the fruits of an

international collaboration between English, French, German, and Swedish metallurgists working

together under a semi-formal group called Scientific Group Thermodata Europe (SGTE). The

secretariat for the group is located at the National Physical Laboratory at Teddington, England.

5. General References

1. M. E.Williams, Computer Readable Data Bases. A Directory and Data Sourcebook, American Society for Information

Science, October 1979.

2. N. Kurti, Capture, Evaluation and Storage of Data—As Seen by CODATA, Pure & Appl. Chem. 49, 1793-1796

(1977).

3. F. U. Wetzler, Data Banks for R and D, Research /Development, pp. 54—64, June 1977.

4. Anonymous, National Standard Reference Data System Publication List, 1964—1979, (LP81), U.S. National Bureau of Standards.

5. A. Tomberg, On-Line Retrieval Systems and Networks, Pure & Appl. Chem. 49, 1871-1887 (1977).

6. C. L. Fisk, G. W. A. Milne, and S. R. Heller, The Status of Infrared Data Bases, Journ. of Chromatographic Science 17, 441-444 (1979).

7. H. J. Bernstein and L. C. Andrews, The NIH/EPA Chemical Information System, Database 2, (1979).

8. S. R. Heller and G. W. A. Milne, The NIH/EPA Chemical Information System, Environmental Science and

Technology 13, 798-803 (1979).

9. J. N. Peterson, C. C. Chen, and L. B. Evans, Computer Programs for Chemists Part 1, Chem. Eng. 85, 145-154

(1978).

10. ibid.. Part 2, pp. 69-82.

11. ibid.. Part 3, pp. 79-86.

12. ibid.. Part 4, pp. 107-115.

13. C. C. Chen and L. B. Evans, More Computer Programs for Chemical Engineers, Chem. Eng. 86, 167-172 (1979).

6. Specific References

Al.l D. 8. Eriey, Fast Searching System for the ASTM Infrared Data File, Anal. Chem. 40, 894-898 (1968). A1.2 D. S. Erley, A Quantitative Evaluation of Several Infrared Searching Systems, Applied Spectroscopy 25, 200-202

(1971). A3.1 M. M. Noone, A Computerized Method for Rapid Comparison and Retrieval of Infrared Spectral Data. Chapter 8 in Modern Methods of Steroid Analysis, pp. 221-230 (Academic Press, 1973). A4.1. E. M. Kirby, R. N. Jones, and D. G. Cameron, SPIR—A Search Program for Spectra, CODATA Bulletin 21, pp. 18-25 (1976). A4.2 R. N. Jones, Data Banking for Science and Technology, Chemistry in Canada 24, 23-27 (1972). A5.1 V. A. Koptyug and Y. P. Drobyshev, Computerized Molecular Spectroscopy Data Handline in the Novosibirsk

Scientific Centre. Proceedings of the Third International CODATA Conference, Le Creusot, France, June 26-29,

1972, pp. 67-70. A5.3 V. A. Koptyug, Scientific Information Center of Molecular Spectroscopy in the Siberian Branch of the Academy of Sciences of the U.S.S.R., Proceedings of the Fourth International CODATA Conference at Tsakhcadzor, U.S.S.R., June 24-27, 1974, pp. 100-103.
A6.1 G. G. Johnson, Jr.. and V. Vand, Computerized Powder Diffraction Identification System, Ind. Eng. Chem. 59, 9-31

(1967). A6.2 G. G. Johnson, Jr., Revised X-Ray Powder Diffraction Technique, Ind. Eng. Chem. 61, 79(1969). A7.1 Anonymous, The Joint Committee on Powder Diffraction Standards—An International Data Source, Journal of Testing and Evaluation (ASTM), 2, 26-27 (1979). A7.2 R. Jenkins, Qualitative Analysis With the J.C.P.D.S. Powder File, Paper No. CHINF—34 presented at the ACS

national meeting in Washington, D.C. (1979). A8.1 S. R. Heller, Conversational Mass Spectral Retrieval System and Its Use as sn Aid in Structure Determination, Anal. Chem. 44, 1951-1961 (1972). A8.2 S. R. Heller et al., A Conversational Mass Spectral Search System IV. The Evolution of a System for the Retrieval of Mass Spectral Information, J. Chem. Doc. 13, 130-133 (1973). A8.3 S. R. Heller et al.. Progress of the MSDC-NIH-EPA Mass Spectral Search System, Adv. Mass. Spec. 7B, 985-988

(1978). A9.1 F. W. McLafferty et al., Probability Based Matching of Mass Spectra. Rapid Identification of Specific Compounds

and Mixtures, Org. Mass Spectrom. 9, p. 690 (1974). A9.2 K. S. Kwok et al.. Computer-Aided Interpretation of Mass Spectra III. A Self-Teaching Interpretive and Retrieval System, J. Am. Chem. Soc. 95, 4185 (1973). A9.3.F. W. Karasek and J. Michnowicz, Using Interpretive Search System, Research/Development, pp. 38-44 (1976). AlO.l G. W. A. Milne et al., A Substructure Oriented 13-C NMR Chemical Shift Retrieval System, Anal. Chim. Acta 103,

141(1978). A10.2 D. L. Dalrymple et al., A Carbon-13 Nuclear Magnetic Resonance Spectral Data Base and Search System, Org. Mag. Res. 11, 535(1978). All.l F. H. Allen et al., Cambridge Crystallographic Data Centre. II. Structural Data File, J. Chem. Doc. 13, 119-123

(1973). A11.2 F. H. Allen et al., Cambridge Crystallographic Data Centre. IV. Preparation of Interatomic Distances 1960-1965, J. Chem. Doc. 13, 211-219 (1973). A11.3 0. Kennard, Computer Based Systems for the Retrieval of Data: Crystallography, Pure and Appl. Chem. 49, 1807-1816(1977).

A12.1 J. D. H. Donnary et al.. Crystal Data Determinative Tables Third Edition, Volume 1. Organic Compounds, Joint Committee on Powder Diffraction Standards (1973). A12.2 0. Kennard, Crystal Data Determinative Tables Third Edition, Volume 3, Organic Compounds 1967-1974, Joint Committee on Powder Diffraction Standards (1978). A12.3 H. M. Ondik and A. D. Mighell, Crystal Data Determinative Tables, Third Edition, Volume 4, Inorganic Compounds 1967-1969, Joint Committee on Powder Diffraction Standards (1978). A 13.1 R. R. Reeder and J. P. Ranck, ELIZA—A Chemical Information System for Undergraduates, Proceedings of the Seventh Conference on Computers in the Undergraduate Curriculum (CCUC/7), Computer Center, State University

of New York at Binghamton, NY.

A14.1 T. Shimanouchi, Two Projects on the Evolution and Compilation of Scientific Data in Japan, Proceedings of the

Fifth International CODATA Conference, Boulder, CO, pp. 41-48 (1976). A14.2 T. Shimanouchi and T. Yamamoto, Crystallographic Data Services in Japan, ibid. A15.1 J. E. Dubois, French National Policy for Chemical Information and the DARC System as a Potential Tool of This

Policy, J. Chem. Doc. 13, 8-14 (1973). A16.1 J. Zupan et al.. Combined Retrieval System for Infrared, Mass, and Carbon-13 Magnetic Resonance Spectra, Anal. Chem. 49, 2141-2146 (1977). A16.2 J. Zupan et al.. Minicomputer Oriented Chemical Information System, Analytical Letters 12 (A2), 109-114 (1979). A17.1 K. N. Hartman et al., A Compendium of Gas Phase Basicity and Proton Affinity Measurements, Nat. Bur. Stand.

(U.S.) NBSIR 79-1777 (July 1979). B2.1 M. G. O'Reilly, Data Banks—Estimation Compilation and Retrieval of Physical, Technical and Economic Data, a paper delivered at CHEMD.\TA "77, June 9-10, 1977, Esproo, Finland. B2.2 B. Edmonds, Meeting the Information Needs of the Process Industries, Institution of Chemical Engineers, N.W.

Branch, Symposium Papers 1979.

B3.1 J. A. de Leeuw den Bouter and A. M. P. Tans, Storage and Retrieval of Physical Property Data in TISDATA,

Proceedings CHEMDATA '77, June 9-10, 1977, Esproo, Finland. B4.1 K. K. Neumann and G. Ostertag. Zum Aufbau von Computergestutzten Systemen zur Gemischdatenversorgung, Ber. der Bunsen-Gesellschaft 81, 1027-1033 (1977). B4.1 K. K. Neumann and G. Ostertag, Computerized System to Provide Thermophvsical Properties of Mixtures,

International Chemical Engineering 20, 1-5 (Jan. 1980). B4.3 K. K. Neumann and G. Ostertag, Computers Meet Engineers' Demand for Physical Properties, German Chemical

Engineering 1, 73-78 (1978). B5.1 Y. Yoneda, A Proposal of an Estimation and Retrieval System ERDICO for Physical Properties of Organic

Compounds by Chemo Input, Information Chemistry Computer— Assisted Chemical Research and Design, pp. 239-253 (Univ. of Tokyo Press, 1975).
B7.1 R. Eckermann, The DECHEMA Thermophysical Property Data Bank and Service, Proceedings of the World

Congress of Chemical Engineers Meeting, Amsterdam 1976. 87.2 H. Knapp, Centralized Service for Thermophysical Data in Germany—DSD: Dechema Data Service, Proceedings of the 1st International Conference on Phase Equilibria and Fluid Properties in the Chemical Industry, (Jan. 1977), in T. S. Storvick, S. I. Sandler (ed.): Phase Equilibria and Fluid Properties in the Chemical Industry, ACS Symposium

Series No. 60, pp. 459-467, American Chemical Society, Washington, DC, 1977.

88. 1 8. D. Smith, The TRL Correlation Package and the Related Thermodynamic Data Banks—Mixture Data, a paper

presented at the 87th National Meeting of the AlChE, August, pp. 10-22.

B9. 1 C. N. B. Martin, Using a Comprehensive Physical Property Estimation System, The Chemical Engineer 241, 285-288 (1970). B9.2 E. N. B. Martin, A Complete Physical Property Data System, International Chemical Engineers Symposium Series No. 35, pp. 27-29 (1972). Bll.l W. H. Seaton, E. Freedman, D. N. Treweek, CHEETA—The ASTM Chemical Thermodynamic and Energy Release

Evaluation Program, ASTM Report D851 (1974), American Society for Testing and Materials. Cl.l L. Kaufman and H. Nesser, Systems for Storage and Retrieval of Thermochemical Data and Calculation of Phase

Diagrams-1, Computer Simulation for Material Application —Nuclear Metallurgy, R. J. Arsenault et al., eds. Vol. 1, pp. 63-74.

C2.1 J. F. Counsell and G. P. Jones, Metallurgical and Inorganic Data Bank: Instructions for Use, DCS Note 21 (1974), National Physical Laboratory, Teddington, England.

C3.1 A. D. Pelton, C. W. Bale, and W. T. Thompson, Facility for the Analysis of Chemical Thermodynamics (F*A*C*T)

A Computerized Canadian Thermodynamic Data Treatment Centre, Applications of Phase Diagrams in Metallurgy and Ceramics, Nat. Bur. Stand. (U.S.) Spec. Pub. 496, pp. 1077-1079 (March 1978). Dl.l R. D. McCarty, Interactive FORTRAN IV Computer Programs for the Thermodynamic and Transport Properties of Selected Cryogens (FLUIDS PACK), Nat. Bur. Stand. (U.S.), Tech. Note 1025 (1980). D2.1 L. Haar and J. Gallagher, The Equation of State of Ammonia, Nat. Bur. Stand. (U.S.) NBSIR 77-1409 (Dec. 1977). D2.2 L. Haar and J. Gallagher, An Interactive FORTRAN Program for Thermodynamic Properties of Ammonia, Nat. Bur. Stand. (U.S.), Tech. Note (in press). D3.1 J. B. Pedley and J. Rylance, Sussex N.P.L. Computer Analyzed Thermochemical Data: Organic and Organometallic

Compounds, Sussex University Press, Brighton, England (1977). El.l J. Nardone, Computerized Numeric Data for Polymers, J. Chem. Inf. Comput. Sci. 19, 71-73 (1979). F6. 1 N. F. Brannock, V. S. Verneuil, and Y. S. Wang, Rigorous Distillation Simulation, Chem. Eng. Prog., pp. 83-87

(1977). F6.2 N. F. Brannock, V. S. Nerneuil, and Y. L. Wang, Process Simulation Program—An Advanced Flowsheeting Tool for Engineers, Proceedings of the Twelfth Symposium on Computer Applications in Chemical Engineering, Montreux,

Switzerland, June 1979, Computers and Chemical Engineering, Vol. 3 (in press).
TABLE 1. AVAILABILITY BY COUNTRIES OF NETUORKS AND DATA BASES

:: NETUORKS: : : .. . . £| .

:: :G: : : : :C A : :: :T: : : : :A C T : PHYSICO-CHEMICAL

:: :E: :G:C: :H R A : COUNTRY :: :-:C:E:Y: :B Y : NUMERICAL

:: :T:Y:-:F': :R S S : ::T:E:B:G:H: :I T Y : DATA SYSTEMS

::Y:L:E:E:E: :D A S : ::M:E:R:I:R: :G L T : ::N:N:N:S:N: :E E : ::E:E!E:C:E: : M : :!T:T:T:0:T: : :

ARGENTINA ;:X:X: :X: : : : A2,A3, A6,A7-A12,A17

AUSTRALIA ::X:X:X:X: : : X : A2,A3,A6,A7-A12, A17,F6

AUSTRIA !:X:X!X!X: : : : A2, A3,A6,A7-A12,A17,F6

BAHARAIN ;:X:X: : : : : : A2,A3, A6,A7-A12,A17

BELGIUM ::X:X:X:X: ; : X : A2,A3,A6,A7-A12,A17,B2,F6

BERMUDA ::X:X: : : : : : A2,A3,A6,A7-A12,A17

BRAZIL ::X: :X: : : : X : A2,A3,A6,F6

CANADA ::X:X:X:X: : : X : A2,A3, A4,A6-A12, A17

: : : B13,C3,F1,F6

DENMARK ::X:X:X:X: : : : A2,A3, A6,A7-A12,A17,F6

FINLAND ::X:X!X:X: : : X : A2,A3,A6,A7-A12,A17,F6

FRANCE ::X;X:X:X: : ; X : A2,A3, A6,A7-A12,A15,A17

: : : B2,C4,C5,F1 ,F6

GREECE :: : :X: : : : : F6

GERMANY (UEST) : :X:X:X:X:X: : X : A2, A3,A6-A1 2, A17,B4,B7,F6,F8

HUNGARY :::::::: X :

HONG KONG ::X:X: :X: : : : A2,A3,A6-A12,A17,F6

INDIA :::::::: X :

IRELAND ::X:X: :X: : : : F6

ISRAEL ::X:X:X: : ! : X : A2, A3,A6-A12,A17,F6

ITALY ::X:X:X:X:X: : X : A2,A3,A6-A12, A17

JAPAN :: : : :X: : : X : A2,A3,A6,A14 B1,B5,F6,F7

6
TABLE 1. AVAILABILITY BY COUNTRIES OF NETUORKS AND DATA BASES

COUNTRY

:: NETUORKS:

,""" — ""--",

:: :G: : : : :: :T: : : ! :: :E: :G:C:

:: :-:C:E:Y!

:: :T:Y:-:P!

::T:E:B:G:H:

::Y:L:E:E:Ei ::H:E:R:I:R:

::N:N:N:S:Ni

::E:E:E:C:E!

::T:T:T:0:T:

! D

;C A

lA C T

iH R A

iB Y

!R S S

il T Y

;D A S

iG L T

lE E

PHYSICO-CHEMICAL

NUMERICAL

DATA SYSTEMS

: MEXICO ::X:X:X:X: : : A2,A3,A6-A12,A17,F6

: NETHERLANDS ::X:X:X!X: : : X :A2, A3,A6-A12,A17 B2,B3,F6,F10

: NEW ZEALAND ::X:X X A2,A3,A6~A12,A17

: NORWAY :;X:X:X:X: : : X A2,A3,A6-A12,A17,F6

s PHILIPPINES ::X:X: : : : : A2,A3,A6-A12,A17

: PORTUGAL ::X:X:X: : : : A2,A3,A6,F6

: PUERTO RICO ::X:X: :X: : : A2,A3,A6-A12,A17,F6

: SAUDI ARABIA :: : : :X: : : F6

: SINGAPORE ::X:X: :X: : : A2,A3,A6-A12,A17,F6

: SOUTH AFRICA :: : :X: : : : F6

: SPAIN ::X:X:X:X: : : A2,A3,A6-A12,A17,F6

: SUEDEN ::X:X:X:X: : : X A2,A3,A6-A12,A17,F6

; SUITZERLAND ::X:X:X:X:X: : A2,A3,A6-A12,A17,F6

: TAIUAN ::X: : : : : : F6

:UNITED KINGDOM ::X:X:X:X:X: : X B2 A2,A3,A6-A12,A17

,B9,B10,C2,D3,F1,FA,F8,F9

UNITED STATES ::X:X:X:X:Xi X : A2,A3,A6-A12,A17

: B2,B8,B11,B13,BH,C1,C2,

: D1,D2,F1 - F6,F9,F11

U.S.S.R, A5,B6,B12,D4

VENEZUELA

YUGOSLAVIA

iX:X:

A16
ACTIVE COHPUTERIZED PHYSICO-CHEHICAL NUMERICAL DATA SrSTEHS

: t + CMPDS + NETUORK + BATCH + +

: NAME + FUNCTION t IN + OR + VERSION + CONTACT + REMARKS ;

: + = s=: = rr = = = = = = = = +DATA BASE+ DIAL-UP + RUNS ON + =====================

+

= = : ===== = = = = = = -: = = =: = ;=== j

TADLE A. SYSTEMS FOR IDENTIFICATION OF UNKNOUN SUBSTANCES

:

.

: A1 SEARCHES AN + 143,000 SEE SPIR t BM 1130 MR. BUD BLACKNEY + API :

. INFRARED + IN ASTM +IBH 1800 DNA SYSTEMS, INC. i NRC-NBS :

: FIRST-1 SPECTRA DATA + INDEX + IBM 1258 S. WASHINGTON + DHS-BUTTERUORTHS : FILE FOR A + + 360/370 ST. + COBLENTZ SOCIETY :

: INFRARED MATCH AGAINST + + UNIVAC P.O. BOX 1424 + HCA RES. PROJ. :

! DATA +THE SPECTRUM OF + + 1108 SAGINAU, MICH. 48605 + INFRARED DATA COM. :

: RETRIEVAL AN UNKNOUN + +DSC-META TEL (517) 793-0185 + OF JAPAN :

: PROGRAH SUBSTANCE + t 4 + SADTLER FILES :

: A2 SEE FIRST-1 + 150,000 VIA + 7 DR. CLARA D. GRAVER + SEE FIRST-1 FOR A :

; RETRIEVAL ALSO t TYMNET + CHEMIR LABORATORIES + LIST OF FILES :

: IRGO BASED ON + FROM + 761 UEST KIRKHAM + — : CHEMICAL CLASSES+ TYMSHARE + ST. LOUIS, MO 63122 t PRIVATE FILES CAN :

: INFRARED AND ELEMENTAL + + TEL. (314) 962-5752 + BE ADDED : DATA COMPONENTS + + +

: RETRIEVAL + + +

: PROGRAMS + + +

: A3 SEE FIRST-t + 110,000 VIA + UNIVAC MARIE SCANDONE + SEE FIRST-1 FOR A :

; — + TYMNET + 1108 SADTLER RESEARCH LAB t LIST OF FILES :

: IRIS + FROM + 3316 SPRING GARDEN ST t .

; + UNIVERSITY t PHILADELPHIA, PA. + PRIVATE FILES CAN :

: INFRARED + COMPUTING + 19104 + BE ADDED :

: INFORMATION + CORP. (UCC) + TEL (215) 382-7800 +

: SYSTEM + t +

: A4 SEE FIRST-1 + SEE ONLY IN + DR. G. H. UOOD + RUNS ON THE :

. + FIRST-1 CANADA + CANADIAN INSTITUTE + COMPUTER AT THE :

: SPIR + VIA DATAPAC + FOR + CANADIAN NATIONAL :

: SEARCH + + SCIENTIFIC AND + RESEARCH COUNCIL ;

: PROGRAM FOR t + TECHNICAL INFORMATION +

: INFRARED + + MONTREAL ROAD +

: SPECTRA + + OTTAUA KIA0R6 + + + ONTARIO, CANADA + : + + TEL (613) 993-3294 +

: A5 SEARCHES + + PROF. V.A. KOPTYdG + SPECTRUM ALSO :

. — IR AND UV + IN + INSTITUTE OF t PROVIDES RETRIEVAL :

; SPECTRUM SPECTRAL DATA + DEVELOPMENT + BESH6 ORGANIC CHEMISTRY + ON :

: FILES FOR A + 50,000+ STAGE + SIBERIAN DIVISION +MELTING AND BOILING :

: MATCH AGAINST + USSR ACADEMY OF + TEHPERATURES :

! SPECTRA OF + + SCIENCE + MOLECULAR UEIGHT : UNKNOUN < + NOVOSIBIRSK, USSR + AND CHROMOPHORIC : SUBSTANCES + + + CODES :

: A6 SEARCHES THE + 33,000 UNIVERSITY + IBM MR. MARK A. HOLOMANY +

. SOFtUARE UAS :

. POUDER + PHASES COMPUTING + 360/370 JOINT COMMITTEE ON t URITTEN AND IS :

: 2DTS +DIFFRACTION DATA+ CORP. (UCC) t POUDER DIFFRACTION tHAINTAINED BY PROF. : FILE OF THE + UNIVAC STANDARDS + G.G. JOHNSON, JR., :

: DIFFRACTION +JOINT COMMITTEE + 1100 1601 PARK LANE + PENN. STATE UNIV., : : DATA ON POUDER + SERIES SUARTHHORE, PA 19081 +

: TELE-SEARCH DIFFRACTION + TEL (215) 328-9400 t STANDARDS + CDC OR UCC AT t (JCPDS) TO *6000/700( + 1930 HIGH LINE DRIVE + IDENTIFY + CYBER DALLAS TX 75207 t : UNKNOUN + TEL. (214) 655-8795 t COMPOUNDS + + -- — •
ACTIVE COHPUTERIZED PHYSICO-CHEMICAL NUHERICflL DATA SYSTEMS

+ t CMPDS •f NETUORK + BATCH + +

: NAME + FUNCTION + IN + OR + VERSION + CONTACT -f REMARKS :

: + +BATA BASEt DIAL-UP t RUNS ON + + = = = z= = ^ = = = =, = = =: = = = = :=.

TABLE A SYSTEMS FOR IDENTIFICATION OF UNKNOUN SUBSTANCES (CONT.)

: A7 + VIA DEC- 10 + A PART OF THE :

. + 33,000 GTE TELENET + NIH-EPA-CIS ;

: PDSM + SEE 2DTS PHASES FROM SEE MSSS + CHEMICAL : + INTERACTIVE + INFORMATION SYSTEM :

: POUDER + SCIENCES + BASED ON JCPDS ;

: DIFFRACTION + CORP. + POUDER DIFFRACTION :

: SEARCH + t FILE :

: MATCH + + :

: AS + SEARCHES THE 33,000 VIA DEC- 10 KAY POOL + THIS IS A JOINT :

. + MASS SPECTRA GTE TELENET INTERACTIVE SCIENCES + EFFORT BETWEEN :

: HSSS + FILE FOR A FROM CORP . 918-16TH ST. + MSBC-NOTTINGHAM, : + MATCH AGAINST INTERACTIVE ,SUITE 500 + ENGLAND, THE :

: MASS + THE MASS SCIENCES UASHINGTON, DC 20006 + NATIONAL INSTITUTE :

: SPECTRAL + SPECTRUM OF AN CORP. TEL. (800) 424-9400 + OF HEALTH, AND THE : rSEARCH SYSTEM+UNKNOUN COMPOUNtlt DR . C. CITROEN + ENVIRONMENTAL : + CID - TNO P.O.BOX 36 t PROTECTION AGENCY : SEE PROTON DATA + 2600 AA DELFT + IN THE U.S. :

: (AI7) + THE NETHERLANDS + EPA CONTACT IS DR. : + TEL 015-56-93-30 + STEPHEN R. HELLER, : + DR.J.C. VEAL +TEL (202) 755-4938 : + UKCIS +

: + THE UNIVERSITY + A PART OF : + NOTTINGHAM NG7 2RD + THE : + ENGLAND + NIH-EPA-CIS ; + TEL (0602)57411 t CHEMICAL ; + + INFORMATION SYSTEM :

: A9 PBH + PROF. F.U. MCLAFFERTY +FOR A COMPARISON OF :

: COMPARES + VIA +PDP11/45 DEPT. OF CHEM. + THE SEARCH

: PBM/5TIRS UNKNOUN + 41,429 , TYMNET OR + STRATEGIES OF PBM : +SPECTRUM AGAINSTt SPECTRA OR DR. ALEC GRIMISON + AND MSSS SEE

: PROBABILITY tA REFERENCE FILE+ OF GTE TELENET OFFICE OF + REFERENCE A9.3 :

: BASED + 32,860 FROM CORNELL COMP. SERVICES + :hATCHING AND STIRS +COMPOUNDS+ UNIV OFFICE CORNELL UNIV. + : :SELF-TRAININGt INTERPRETS + OF ITHACA, N.Y. 14853 + : iINTERPRETIUE +UNKNOUN SPECTRUM+ COMPUTER TEL (607) 256-5100 + :

: AND TO IDENTIFY + SERVICES + :

: RETRIEVAL STRUCTURAL + ON IBM t

: SYSTEMS tFEATURES OF THE + 370/168 + MOLECULE + +

: A10 SEARCHES THE + VIA DEC- 10 SEE MSSS + A PART OF : . CARBON-13 + 8800 GTE TELENET t THE :

: C-13 NMR tNUCLAR MAGNETIC + SPECTRA FROM + NIH-EPA-CIS : RESONANCE + INTERACTIVE + CHEMICAL : SPECTRA + SCIENCES + INFORMATION SYSTEM : DATA FILE + CORP. +

! Alt SEARCHES FOR + 25,000 + VIA + A PART OF : . ATOMIC tCOMPOUNDSt GTE TELENET + THE :

: CRYST COORDINATES + FROM 7 SEE MSSS + NIH-EPA-CIS :

: CRYSTAL CELL + INTERACTIVE + CHEMICAL :

: X-RAY PARAMETERS AND + SCIENCES t INFORMATION SYSTEM :

: CRYSTAL- BIBLIOG. ITEMS + CORP. + BASED ON :

: LOGRAPHY + +STRUCTURAL FILES OF :

: SEARCH t + THE CAMBRIDGE ;

: SYSTEM t+

++ CRYSTALLOGRAPHIC : DATA CENTR-: :
ACTI'JE COHPUr£RIiE[! PHYSICO-CHEHICAL ^UHtRICAL OhTA SYS

+ CMPDS NETUORK + BATCH + +

! NAME + FUNCTION + IN + OR VERSION CONTACT + REMARKS : t t ATA BhS £ DIAL-UP V RUNS ON +

= = ============ --- - = = = = =

TABLE A SYSTEMS FOR IDENTIFICATION OF UNKilOUN SUBSTANCES (CONC.)

: A12 + RETRIEVAL AND + + VIA t CAN BE USED TO :

. +ANALYSIS OF THE + + GTE TELENET DEC-10 SEE nsss + IDENTIFY SINGLE :

: XTftL + FOLLDUING DATA + 50,000 + FROM t CRYSTALS : + CRYSTALS INTERACTIVE FOR UHICH: ;

: CRYSTAL + DETERM. RATIO + SCIENCES + THE UNIT CELL. OR :

: DATA + Rl + CORP. + DENSITY. OR OTHER : :[iETERi1INATIVE+ ANGLES: + + + PARAMETERS IN :

: TABLES ALPHA, BETA, GAMI1A + + COLUMN 2 ARE KNOMM : + CELL + +

4- CONST:A,B,C + + +

+ SPACE GROUPS + + +

+ 1ENS: Iih AND DX + + +

+ ELEIiENTAL + 4- + CONST. + + : + STRUCT. FQRh. + t + : + FORMULA FRAG. + + •f : t COMPOUND NAME + t +

: A13 + A SYSTEM FOR + 2000 + DEC 10 JAMES HAMILTON + THE DATA BASE :

. + IDENTIFYING + ORGANIC 1 HACIENOA UAY + INCLUDES IR. JV,NMR :

: ELIZA + COMPOUNDS FROM +COHPOUNBS+ ANDOVER MASS. 01810 AND rtASS SPECTRA : + THEIR PHYSICAL + FOUND + TEL. (417) 487-2718 + SYSTEM NAME. CAS : + PROPERTIES AND + IN + REG. H. TRANS. POINTS, : + SPECTRA. + COLLEGE + + FUNCTIONAL GROUPS :

: + SEE REMARKS +CHEM LABS* + AND REF.TO SPECTRA :

: A14 t + ON-LINE Y.TITAKA + PART OF A :

. + SEE t 10.000 UNDER HITACH OR + COMPREHENSIVE DATA :

: MXDS + CRYST (All) COMPOUNDSt TOOL-IR 8800/8700+ T.YAMAMOTO + DISSEMINATION :

: :10LECULAR + + + AT + AT TOKYO UNIV. + SYSTEM UNDER :

: AND + t + UNIV. BUNKYO-KU + DEVELOPMENT :

: CRYSTALLINE + + + OF + TOKYO JAPAN +

: DATA + + TOKYO + +

: SYSTEh + •f + +

: A15 + SEARCHES FOR + 13295 C + TRANSPAC PDP PROF. J.E.DUBOIS + DPDS USES CIDA =

. + MASS.CU NMR + 13 NMR + AND 11/35 + CENTRE + DATA FO^ C-13 NMR. :

: DPDS + SPECTRA, AND + + EURONET VhX D- INFORMATIGUE ET + THE CAMBRIDGE : + ATOMIC + 31502 + 11 TSO DE DOCUMENTATION + CRYSTALLOGRPHIC :

: DARC + COORDINATES IN + MASS + AUTOMATIQUE(CIDA) DATA FILES. :

: PLURIDATA + CRYSTAL CELLS + + + I. RUE GUY DE LA + AND THE NIH/EPA :

: SYSTEM + COUPLED UITH + 222A7 + BROSSE, + MASS SPECTRAL : f STRUCTURE AND CRYSTALS + + 75005 PARIS, FRANCE t DATA BASE, AS WELL :

: + SUBSTRUCTURE + + + + AS OTHER DATA : + SEARCHES + + + +

: A16 + COMBINED RET. CONTAINS + DR. J. ZUPAN + SEARCHES POSSIBLE :

. + SYST. FOR IR, + 1000 + PDP 11/34 + CHEMICAL INSTITUTE ON ULN, :

: KISIK + MASS, AND NMR + SPECTRA + + BORIS KIDRIC + CONNECTIVITY, ! + SPECTRA SEE + OF EACH + HAJDRIHOVA, 19 SUB-STRUCTURE, ETC. : + REMARKS TYPE + + 41000 LJUBLJANA :

: + + + + YUGOSLAVIA + •

: A17 + PROVIDES + 450 + VIA + THESE DATA FROM THE :

. + RETRIEVAL ON + GTE TELENET + SEE MSSS + NBS ION ENERGETICS : + GAS-PHASE + FROM + + DATA CENTER ARE :

: PROTON + BASICITY AND + INTERACTIVE + INCORPORATED IN THE :

: DATA tPROTON AFFINITY + + SCIENCES + + NIH-EPA MASS : + + + CORP. + + SPECTRA SEARCH : + + + + SYSTEH :

10
ACTIVE COMPUTERIZED PHYSICO-CHErtlCflL NUHERICAL DATA SYSTEMS

+ CNPDS t NETUORK + BATCH + +

: NAME + FUNCTION + IN + OR + VERSION t CONTACT + REMARKS : + DATA BASE+ DIAL-UP f RUNS ON + +

TABLE B SYSTEMS FOR PROPERIIES Of PURE SUBSTANCES AND MIXTURES :

61 RETRIEliAL OF ON-LINE IBM + DR. KEIJI YAJIMA + 16 SYSTEMS : STORED DATA AND ACCESS UNDER 360/370 + MANAGING DIRECTOR + INSTALLED IN JAPAN :

: JUS£~AESOPP ESTIMATION OF IN-HOUSE +CDC 6600 + INSTITUTE OF THE + AS OF JUNE 1980 : THERMODYNAMIC TEST UNIVAC + UNION OF JAPANESE + SEE ALSO F7 : :AN £Sri«ATOR AND TRANSPORT 1100 + SCIENTISTS AND + .•rOR PHrSiCAL PROPERTIES VIA GE635 + ENGINEERS + :

: PROPERTIES CORRELATING TOSBAC + 5-10-11 SENDAGAYA + ! EQUATIONS FOR 3400, + SHIBUYA-KU + ; PURE COMPONENTS 5600 + TOKYO, JAPAN + : AND MIXTURES HITACH + + ; 8400 + + ; FACOM + + : +230-45/65+ + ; MELCOM + t :

: B2 CALCULATION OF 400 G.E.MARK III DR. BERYL EDMONDS + FOR A SINGLE :

. PROPERTIES OF LARGELY GAMMA THE INSTITUTION OF + COMPOUND THE :

: PPBS PURE COMPOUNDS HYDRO- UNIVERSITY CHEMICAL ENGINEERS + PROGRAM GIVES 17 : +AND MIXTURES AS CARBONS COMPUTING 165/171 RAILWAY + CONSTANTS AND 14 :

: PHYSICAL REQUIRED FOR CO.(UK)LTD. TERRACE + STREAM VARIABLES :

: PROPERTY CHEMICAL ALSO FROM RUGBY CV2t 3HQ + F(T,P) : :DATA SYSTEMS PROCESS DESIGN SERVICE ENGLAND +FOR BOTH SINGLE AND : BUREAUS IN + HULTICOMPONENT : FRANCE, t STREAMS : NETHERLANDS +

: B3 COMPUTES 480 NETHERLANDS UNIVAC J. A. DE LEEUU DEN + INTERFACES WITH :

. PHYSICAL COMPUTER 1108 BOUTER + USER PROGRAMS

: TISDATA PROPERTIES FOR CENTRE AT CDC6600 DSM REASEARCH AND + AND : :TECHNOLOGICAL+ CHEMICAL HEERLEN PATENTS + TISFLO AND TISUNOP :

: INFORMATION PROCESS P.O.BOX 18, 6160MD + SEE F4 :

: SYSTEM CALCULATIONS GELEEN, HOLLAND +

: B4 COMPUTER 350 +DR. KLAUS KURT NEUMANN +

: THE DATA FILE :

. PROGRAMS FOR FRIEDRICH UHDE GMBH t CONSISTS OF :

: THERMO- ESTIMATING 46 DORTMUND + APPROXIMATELY 400 :

: PHYSICAL THERMODYNAMIC DEGGINSTRASSE 10-12 + DATA ITEMS :

: PROPERTieS AND TRANSPORT P.O. BOX 262 +COMPRISING CRITICAL :

: PROGRAM PROPERTIES OF FEDERAL REPUBLIC OF + CONSTANTS, :

: PACKAGE PURE SUBSTANCES GERMANY + PROPERTIES AT : AND MIXTURES + SPECIFIC : + TEMPERATURES AND :

: + PRESSURES, AND : + PARAMETERS FOR : +ESTIHATING METHODS. !

5000 t THE HITACH DR. YUKIO YONEDA +

. ESTIMATIONS, UHEN :

: B5 ESTIMATION AND +COMPOUNDS+ UNIVERSITY 8800 DEPT. OF SYNTHETIC + REQUIRED, EMPLOY :

. RETRIEVAL OF + OF TOKYO IBM 370 CHEMISTRY + GROUP CONTRIBUTION :

: EROICA PROPERTIES OF + COMPUTER UNIVERSITY OF TOKYO t METHODS : ORGANIC + CENTER HONGO, BUNKYO-KU, + • COMPOUNDS + TOKYO, JAPAN + : t + :

: B6 THERMOPHYSICAL + GOSSTANDART + THIS IS A SERVICE :

. PROPERTIES OF + (GSSSD) + OF GSSSD :

: AVESTA PURE SUBSTANCE + DATA CENTER FOR + THE USSR :

: ABECTA MIXTURES AND + HYDROCARBONS AND OIL t STATE SERVICE OF : PETROLEUM i PRODUCTS + STANDARD REFERENCE : PRODUCTS + VNII PKNEFTEKIM + DATA : + 252068, KIEV-68 +

+ PALLADIN AV., 46 + USSR + ;

: B7 ON-LINE SYSTEM +SDR:3000 + EURONET IBM 370 DR. REINER ECKERMAN + A COOPERATIVE :

. FOR DATA SDC:500 + ODIN SIEMANS DECHEMA + PROGRAM OF THE ! : DETHERM RETRIEVAL(SRD) + 4004, DEUTSCHE GESELLSCHAFT + CHEMICAL INDUSTRY, : AND t 7.760 FUR CHEMISCHES + UNIVERSITIES, AND :

: DECHEMA CALCULATION t APPARATEUESEN E.V. + THE FRG, UNDER s

: THERMO- (SDC) + FRANKFURT GERMANY + DECHEMA :

: PHYSICAL + POSTFACH 971046 + ADMINISTRATION. :

: PROPERTY + FRANKFURT 97 + :

: DATA BANK + UEST GERMANY + :

11
ACTIVE COMPUTERIZED PHTSICO-CHEHICAL NUMERICAL DATA SYSTEMS

+ + CMPDS + NETUORK + BATCH + +

: NAME + FUNCTION + IN + OR + VERSION + CONTACT + REMARKS :

: t =============== DATA BASE+ DIAL-UP ============+ RUNS ON + ==================r==

+ ===================;

:

: TABLE B. SYSTEMS FOR 'ROPERTIES OF PURE SUBSTANCES AND MIXTURES (CONC. !

:

: B7 + ON-LINE SYSTEM +SDR:3000 + EURONET + IBM 370 + DR. REINER ECKERNAN + A COOPERATIVE :

. + FOR DATA + SDC:500 + ODIN + SIEMANS + DECHEMA t PROGRAM OF THE ;

: DETHERM + RETRIEVAL(SRD) + t + 4004, + DEUTSCHE 6ESELLSCHAFT + CHEMICAL INDUSTRY, : + AND + + t 7.760 + FUR CHEMISCHES + UNIVERSITIES, AND :

: DECHEMA + CALCULATION + + + + APPARATEUESEN E.V. + THE FR6, UNDER :

: THERMO- + (SDC) + + + + FRANKFURT GERMANY + DECHEMA :

: PHYSICAL t + + + + POSTFACH 971046 + ADMINISTRATION. :

: PROPERTY + + + + + FRANKFURT 97 + :

: DATA BANK + + + + + WEST GERMANY +

: B8 + ACCESSES + 350+ + DESIGNED FOR + IBM 360 + DR. BUFORD D. SMITH + AVAILABLE TO TRL :

. + EVALUATED DATA + + IN-HOUSE USE t + THERMODYNAMICS + SPONSORS GROUP :

: TRL + BANK FOR + + + + RESEARCH LABORATORY + :

! CORRELATION + THERMODYNAMIC + t + + BOX 1144 + :

: PACKAGE + DATA FROM A + + t + UASHINGTON UNIVERSITY +

+ DATA BASE FOR + + + + ST. LOUIS MO. 63130 +

+ PURE COMPOUNDS + + + + +

: B9 + A PHYSICAL + 200 + ON THE + + DR.J.T.R.UATSON + A REPROGRAHMED AND :

: +PROPERTIES DATA + + NEL + + NATIONAL ENGINEERING +REyiSED INTERACTIVE :

: NEL-APPES + SYSTEM + + UNIVAC + + LABORATORY + VERSION OF THE : + + + 1100/21 + + EAST KILBRIDE + (CIRCA 1970) AICHE :

: f + + + + GLAS60U 6750QU + APPES ! + + + + + SCOTLAND +

: BIO + DATA RETRIEVAL + 500+ + SCICON(UK), + UNIVAC + DR. P. UINTER + INTERFACES UITH :

: + AND CALC FOR +INCLUDING+ CSC, UCS t 1100 + PROCESS INDUSTRIES + DESIGN PROGRAMS :

: KEYDATA + PROCESS + PPDS + CDC + SERIES 4 GROUP + CONCEPT AND : + SIMULATION +DATA BASE+ + — + COMPUTER AIDED DESIGN + MULTICOL : + + + + PRIME + CENTRE + SEE F9 : + + + t CDC + MADINGLY RD. +

+ + + +ICL 2900 + CAMBRIDGE CB3 OHB +

: + + + + SERIES + ENGLAND +

i B11 + ASTM CHEMICAL + + + UNIVAC + ROBERT MELTZER + PROGRAM ESTIMATES : . + THERMODYNAMIC + + t 1108 + AMERICAN SOCIETY FOR * PROPERTIES FROM :

: CHETAH + AND ENERGY + + + IBM 360 + TESTING AND MATERIALS + SECOND-ORDER :

• + RELEASE + + + + 1916 RACE ST. + CONTRIBUTIONS :

: + EVALUATION + + + + PHILADELPHIA, PA 19103 + ACCORDING TO :

: + PROGRAM + + + + + BENSON ET. AL : + + t + + CHEM. REVS. 69, : + + + + + + 279-324 (1969) :

: B12 + COMPUTES + 1200 + UNDER + HP 3000 + PROF. L.V. GURVICH +THE SYSTEM COMPUTES :

. + THERMODYNAMIC + + DEVELOPMENT + + DEPT. OF CHEMICAL + THERMODYNAMIC :

: THERMOCHEM- + PROPERTIES OF + + + + THERMODYNAMICS t PROPERTIES FROM :

: ICAL DATA + INORGANIC AND + + + + INST. OF HIGH + SPECTROSCOPIC, :

: SYSTEM + SIMPLE ORGANIC + + + + TEMPERATURE + MOLECULAR, AND :

: + COMPOUNDS + + + + MOSCOU U.S.S.R. 127412+ CHEMICAL :

;

+ + + + + + EBUILIBRIUM DATA :

: B13 + COMPUTES + 1500 t VIA + IBM + PROF. C.B. ALCOCK + SYSTEM ALLOUS 2ND :

. + THERMOCHEMICAL + + GTE TELENET + 360/370 +DEPT. OF METALLURGY AND+ AND 3RD LAU ;

: TBANK + FUNCTIONS FOR + + AND I. P. + UNDER + MATERIAL SCIENCE + ANALYSIS OF : + INDIVIDUAL + + SHARP ASSOC. + APL + UNIV. OF TORONTO + EXPERIMENTAL DATA : + SUBSTANCES AND + + ALSO VIA + + TORONTO, CANADA +

+ CHEMICAL + t TELEX + + M5SIA4 +

+ REACTIONS + + + + TEL. 416-978-6808 +

: BH + AN INTERACTIVE + 200 t UNIVERSITY + UNIVAC + J.DAVID CHASE + CONTACT UCC :

. + DATA RETRIEVAL + +C0MPUTIN6 CO. + 1100/81 + CELANESE CHEMICAL CO. + TEL. (214)655-8627 :

: CPPDMS + SYSTEM FOR + + OFFERS ONLY + + P.O.BOX 9077 + FOR ACCESS TO THE : t PROPERTIES OF + +THE DATA BASE + +CORPUS CHRISTI,TX 78408+ SOFTUARE AND THE :

: CELANESE + CHEMICAL + + MANAGEMENT + + TEL. (512)241-2343 CELANESE CHEMICAL :

: PHYSICAL + COMPOUNDS IN + + SYSTEM BUT + + XT4267 CO. FOR THE DATA :

: PROPERTIES + FUNCTIONAL, + + NOT THE DATA + + BASE :

: DATA + TABULAR, AND + + BASE + + :

: MANAGEMENT +GRAPHIC FORM IN + + + + ;

: SYSTEM + SI AND OTHER + + + + : + UNITS + + + + :

12
•ftCTIVE COHPUTERIZED PHYSICO-CHEMICAL NUHERICflL DATA SYSTEMS*

+ + CMPDS NETWORK + BATCH + +

: NAME FUNCTION + IN OR + VERSION t CONTACT t REMARKS :

: + DATA DIAL-UP t RUNS ON + + :

: + + BASE + +

TABLE SYSTEMS FOf METALLURGICAL CALCULATIONS

: CI COMPUTES AND DATA MANLABS * IBM DR. LARRY KAUFMAN THE SYSTEM HANDLES :

. DISPLAYS FOR 10 + 1130 HANLABS, INC. SOLUTIONS INVOLVING :

: DATABANK ISOTHERMAL METALS + 3i0/370 21 ERIE STREET ALUMINUM, CARBON, : SECTIONS OF AND 45 CAMBRIDGE, MASS 0213? TITANIUM, CHROMIUM, s rSYSTEM FOR BINARY AND BINARY TEL (417) 491-2900 IRON, COBALT, : :6INARY AND TERNARY PHASE + SYSTEMS NICKEL, NIOBIUM, :

: TERNARY DIAGRAMS ALLOU M0LY8DINUH , AND :

: PHASE + •OR 120 TUNGSTEN :

: DIAGRAMS +TERNARY +SYSTEMS

i C2 METALLURGICAL 2000 UK-NPL DR. THOMAS I BARRY GIBBS ENERGY ;

J CALCULATIONS: INOR- NATIONAL PHYSICAL MINIMIZATION :

: KTDATA FOR PURE GANIC LABORATORY CHEM. REACTION : COMPOUNDS, TEDBINGTON, ENGLAND CALCULATIONS GIVING :

: METAL- FOR MIXTURES, TEL. 01-977-3222 DELTAH, DELTAG, :

: LURGICAL FOR REACTIONS DELTACP, DELTAS, AND :

: THERMO- INVOLVING LOGKP FOR CHEMICAL :

: DYNAMIC GASES, SOLIDS REACTIONS ALSO : .•DATA BANK OR LIQUIDS, DELTAH(298), S(298), : FOR DILUTE AND CSUBP FOR EACH :

: MEMBER OF SOLUTIONS OF REACANT :

: SGTE+t GASES AND OVER A SPECIFIED : METALS IN TEMPERATURE RANGE :

• METALS SEE C4 :

: C3 INTERACTIVE 1905 VIA TELENET DR. U.T.THOMPSON t(!

; JOINT METALLURGICAL : SYSTEM FOR MAINLY AND DATAPAC DEPT. OF MINING PROJECT OF THE ECOLE :

: FACT COMPUTING INORG. FROM NC GILL AND METALLURGICAL POLYTECHNIQUE AND :

: FACILITY REACION SEE COHP. CENTRE ENGINEERING MC6ILL UNIV. :

: FOR THE iEOUILIBRIA AND +REMARKS +MCGILL UNIV. MONTREAL, — :

: ANALYSIS DISPLAY OF CANADA USES STORED FREE :

: OF iPHASE DIAGRAMS ENERGY DATA TO :

: CHEMICAL OF VARIOUS GENERATE 50+ BINARY : :THERMODYNAM+ TOPOLOGIES AND TERNARY PHASE :

: ICS + DIAGRAMS :

: C't METALLURGICAL 2500 + EURONET t HB-68 DR. YVES DENEIL SEE MTDATA (C2) :

. CALCULATIONS +INORGANI+ TRANSPAC + (DPS3) BIBLIOTHEQUE PART OF A : :THERMODATA PURE CMPDS, C t MULTICS UNIVERSITAIRE COOPERATIVE PROGRAM ! :DATA BANK MIXTURES, AND DES SCIENCES +BETUEEN METALLURGISTS : REACTIONS B. P. 22-38402 IN BRITAIN, FRANCE, !

: MEMBER OF INVOLVING SAINT-MARTIN-D'HERES GERMANY, AND SWEDEN :

: SGTE++ tGASES, SOLIDS, FRANCE

OR LIQUIDS (74)42.76.90 BASED LARGELY ON : tJANAF, HULTGREN, AND :

a KUBASCHEUSKI ET AL ;

: C5 METALLURGICAL 100 EURONET * HB-i8 DR. I. ANSARA OR DR.

; CALCULATIONS BINARY CONNECTION + (DPS3) C. BERNARD SEE C2 :

: DATA BANK OF +SYSTEMS PLANNED t MULTICS LABORATOIRE DE SEE C4 :

: FOR +MULTICOMPONENT t THERMODYNAMIQUE ET

: MULTI- >PHASE DIAGRAMS PHYSICO-CHIMIE

: COMPONENT METALLURGIOUES :

! SYSYTEMS E.N.S.E.E.G.-BP 44 : 38401- SAINT MARTIN ;

: MEMBER OF D'HERES FRANCE :

: SGTEtt TEL. (74) 54.41.27 :

** SCIENTIFIC GROUP THERHODATA EUROPE

13
ACTIVE COMPUTERIZED PHYSICO-CHEMICAL NUMERICAL DATA SYSTEMS

+ + CMPDS + NETWORK + BATCH

: NAME + FUNCTION + IN + OR + VERSION + CONTACT REMARKS : + +DATA BASE+ DIAL-UP + RUNS ON + + : :======-===== ==================== = = = ============ = = = ======= = = : == ==============:======:

: TABLE D . SYSTEMS FOR TABLES OF THERMODYNAMIC AND THERMOCHEMICAL PROPERTIES OF INDIVIDUAL SUBSTANCES :

: Dl + AN INTERACTIVE 7 CAN BE MADE +CDC 4400 MRS. BETTIJOYCE MOLINO+PROVIDES TABLES FOR :

. t FORTRAN IV AVAILABLE ON UNIVAC OFFICE OF STANDARD HYDROGEN, HELIUM, :

: FLUIDS PACK t SYSTEM FOR TYMNET ON 1108 REFERENCE DATA NITROGEN, OXYGEN, : + THERMODYNAMIC REQUEST TO UASHIN6T0N D.C. 20234 NEON, ARGON, AND : t AND TRANSPORT OSRD TEL. (301) 921-2050 METHANE : + PROPERTIES OF : + SELECTED SEE BELOU : + CRYOGENS : + SEE REMARKS s

: D2 + AN INTERACTIVE 1 CAN BE MADE UNIVAC SEE FLUIDS PACK THIS PROGRAM AND :

. FORTRAN PROGRAM AVAILABLE ON 1108 FLUIDS PACK ARE :

: AMMONIA + FOR TYMNET ON AVAILABLE ON MAG :

: TABLES + THERMODYNAMIC REQUEST TO TAPE FROM THE : PROPERTIES OF OSRD OFFICE OF STANDARD :

: -f AMMONIA REFERENCE DATA :

: D3 + PROVIDES STD. DR.J.B.PEDLEY A MAG TAPE VERSION :

: + ENTHALPY OF SCHOOL OF MOLECULAR OF THE CITED PEDLEY :

: COMPUTER +FORMATION AND 0F+ SCIENCES AND RYLANCE BOOK IS :

: ANALYZED + COMBUSTION FOR UNIV. OF SUSSEX AVAILABLE :

: THERMOCHEM- * ORGANIC AND BRIGHTON BN 9QJ :

: ICAL DATA

:

:

+ ORGANOMETALLIC

+ COMPOUNDS

t ALSO STD.

+ ENTH. CHANGES

FOR 1133

+ REACTIONS

ENGLAND :

:

;

: D4 + THERMODYNAMIC 8

7 DR. A. D, KOZLOV IMCLUDESiAIR, !

. + PROPERTIES OF AUTOMATED SYSTEM METHANE, ETHYLENE, :

: VNITS-GSSSD + TECHNICALLY SERVICE VNITS-GSSSD UATER, CARBON : +IMPORTANT GASES EZDAKOV PER.1, DIOXIDE OXYGEN, AND :

: + AND LIQUIDS TO 117334 MOSCOU B-334 AMMONIA : 1500 K AND 100 USSR

: + MPA TEL. 250-0190

:

: TABLE E. PROPERTIES OF PLASTICS ETC.

: Et DELIVERS TEST + SEVERAL DIAL-UP TO HARRY PEBLY + ALSO INCLUDES A :

. + DATA ON THE +THOUSAND THE CDC 6600 PLASTICS TECHNICAL + COMPILATION OF s

: COHPAT + INTERACTION OF MATERIAL INFORMATION CENTER + OBSERVED MATERIAL : + POLYMERS AND + COMBIN- U.S. ARMY ARMAMENT DEFICIENCIES CALLED : :COHPATABILITY+ METALS UITH + ATIONS R AND D COMMAND HAZARD-FAILURE :

: OF MATERIALS+PROPELLANTS,EXPL+ DOVER, N.J. 07801 +

: UITH + OSIVES, AND + TEL. (201) 328-4222

: PROPELLANTS + PYROTECHNICS + +

: AND + + +

: EXPLOSIVES + + + :

: E2 + PROVIDES t LATE CDC 6600 JOHN NARDONE MECH. PROPERTIES :

; +MECHANICAL, ELECT* IN PLASTICS TECHNICAL + INCLUDE: CREEP, :

: PLASTEC + RICAL, THERMAL, + 1980 INFORMATION CENTER + STRESS RELAXATION, :

: DATA SYSTEM OPTICAL, PHYSICAL* U.S. ARMY ARMAMENT + POISSON RATIO, : t.AND PERMANENCE t R AND D COMMAND STRESS FATIGUE, :

: t PROPERTIES OF + DOVER, N.J. 07801 HARDNESS, FRICTION, !

: + PLASTICS + TEL. (201) 328-5859 AND ABRASION :

14
ACTIVE COMPUTERIZED PHrSICO-CHEMICAL NUMERICAL DATA SYSTEMS

t CMPDS + NETWORK + BATCH + :

: NAME + FUNCTION + IN + OR + VERSION CONTACT REMARKS :

'.-.---------- === DATA BASE+ DIAL-UP RUNS ON ======== =====================

+ =========s=========.

:

: TABLE F, SYSTEMS FOR CHEMICAL PROCESS SIMULATION AND DESIGN

:

:

i

; F1 A PHYSICAL GENERAL UNIVAC JOHN ADAMS CHEMTRAN INTERFACES :

. PROPERTIES 856 ELECTRIC + 1100 CHEMSHARE CORP. UITH PROGRAMS :

: CHEMTRAN GENERATION AND MARK III + SERIES SUITE 1900 DISTIL, REFINE, AND : CORRELATION SERVICES CDC 6400 DESIGN TO SOLVE :

: SYSTEM FOR PURE CONTROL DATA + AND 3000 POST OAK PROBLEMS IN THE ;

: COMPOUNDS AND CORP. CYBER HOUSTON, TX 77056 PROCESSING OF :

: MIXTURES TYMSHARE SERIES TEL (713) 627-8945 PETRO-CHEHICALS :

: UNITED + IBM

i COMPUTING 370 AND

: SYSTEMS + 360 DOS UNITED + PRIME COMPUTING CO. ICL

: F2 IBM 360 PROF R.L. MOTARD

. PROCESS 98 XDS DEPT OF CHEM ENG THIS SYSTEM IS :

: CHESS SIMULATION DATA + SIGMA 7 UASHINGTON UNIV AVAILABLE ONLY TO :

: — RETRIEVAL DATA + CDC ST. LOUIS MO 63130 UNIVERSITIES AND :

: CHEMICAL CALCULATION 6400 TEL (314) 889-6072 U.S. GOVT AGENCIES :

: ENGINEERING DATA ESTIMATION UI108

: SIMULATION RCA

: SYSTEM SPECTRA : 70/45 :

: F3 PROCESS UNITED IBM DR. ALVIN H. LARSEN THIS :

. SIMULATION 180 COMPUTING 360/50 MONSANTO CO. - F4EE PACKAGE HAS BEEN :

: FLOUTRAN DATA RETRIEVAL SYSTEMS FOR 370/135 800 N. LINDBERGH BLVD HADE AVAILABLE FOR :

: SIMULATION DATA EDUCATIONAL CDC 6400 ST. LOUIS, MO 63166 EDUCATIONAL USE : CALCULATION USE ONLY H 6080 TEL (314) 694-6311 THROUGH THE : DATA ESTIMATION UNIVAC INITIATIVE OF THE :

_- 1108 CACHE CORP. :

: F4 FLOUSHEET 99 NETHERLANDS UNIVAC

: INTERFACES s

. SIMULATION COMPUTER 1100 SEE TISDATA (B3) UITH :

: TISFLO AND CENTRE AT + SERIES TISDATA AND USER :

: TISUNOP UNIT OPERATIONS HEERLEN PROGRAMS : CALCULATIONS :

CHEMICAL FRANCIS HUNCASTER

J DATA BASE DEVELOPED :

: F5 PROCESS 200 MCDONNELL MC DONNELL DOUGLAS AND MAINTAINED BY : : SIMULATION DOUGLAS AUTOMATION CO. B0X516 PHILLIPS PETROLEUM :

: PDA PHYSICAL AUTONATION + ST LOUIS MO 63166 CO. :

: PROCESS PROPERTIES TEL. (314)232-2585 BARTLESVILLE,OK :

: DESIGN RETRIEVAL AND + 74004 :

: ANALYSIS GENERATION + •

; — + :

: GPS + :

: GENERAL + !

: PROCESS + .

: SIMULATION !

: F4 CONTROL DATA IBM ALSO AVAILABLE FROM :

. PERFORMS 450 CORP. + 360/370 DR. N.F. BRANNOCK

: PROCESS RIGOROUS INCLUDING+ UNITED COMP. + CDC SIMULATION SCIENCE SIA LTD. IN THE UK : DISTILLATION PPDS SYSTEMS 6600 INC. AND THE :

: SIMULATION SIMULATION DATA BASE^ UNIV. COMP. CYBER 1400 N. HARBOR BLVD NETHERLANDS :

: PROGRAM INVOLVING CO. 172,174 FULLERTON, CA 92635

J STEADY-STATE MC DONNELL UNIVAC TEL (714) 879-9180 BOC DATASOLVE IN s

: VLE/REGRESS ENERGY AND MASS DOUGLAS + 1100 THE UK : BALANCE AUTOH. CO. SERIES

G. E. MARK AQUATAINE SYSTEM : III IN FRANCE ; + SERVICE CENTURY RESEARCH :

; CENTER, TOKYO :

15
ACTIVE COMPUTERIZED PHYSICO-CHEMICAL NUMERICAL DATA SYSTEMS

+ + CMPDS t NETUORK + BATCH + +

- - -•

NAME + FUNCTION + IN + OR + VERSION + CONTACT + REMARKS : + ==============

+DATA BASE+ DIAL-UP + RUNS ON + + _._---__.-_.__-___..

TABLE F. SYSTEMS FOR CHEMICAL PROCESS SIMULATION AND DESIGN (CONC. )

:

s

: F7 +DYNAHIC PROCESS + +

. + SIMULATION + UNDER SEE Bl SEE Bl t INSTALLATIONS :

: DPS + MASS AND HEAT + DEVELOPMENT + .

. + BALANCE + + DPS (7) :

: JUSE-L-GIFS + OPTIMIZATION + + JUSE-L-GIFS (24) :

. + NON-IDEAL + + JUSE-NIDIST (17) : :JUSE-MIDIST- 1 + MULTICOMP. + +

+ SIMULATION + +

: F8 + + 800 t IBM 370 +

. + A THIRD +INCLUDING+ 3033 D.J. SAUERS + CURRENT VERSION IS :

: FLOUPACK II + GENERATION + PPDS t DEC 10 IMPERIAL CHEMICAL + A JOINT EFFORT OF ; + PROCESS +DATA BASE+ INDUSTRIES LTD. + ICI AND LINDE AG ; + SIMULATION + P.O. BOX NO. 11 + (MUNICH, FRG) : + SYSTEM + THE HEATH t ; + + RUNCORN CHESHIRE UA7 + ; + + 4QE ENGLAND + s + + TEL (092 85) 73456 + :

: F9 + + USES SCICON UNIVAC +

. + PROCESS DESIGN + KEYDATA (UK)CSC 1100 DR. P. UINTER t U.S. REP IS :

: CONCEPT + AND + SEE BIO UCS SERIES PROCESS INDUSTRIES f AAA TECHNOLOGY AND :

. + SIMULATION + CDC GROUP + SPEC. CO. INC. :

: MULTICOL + + PRIME COMPUTER AIDED DESIGN + P.O. BOX 37189 : + + CDC CENTRE + HOUSTON, TX 77036 : + + +ICL 2900 MADINGLEY ROAD + TEL (713) 789-6200 : + + SERIES CAMBRIDGE CB3 OHB + s + + ENGLAND t ;

: FIO + MULTI-PURPOSE + UCS + :

. + FLASH + tG .E. MARK III GARRETT COMPUTING + :

: FLASH + RECOMBINATION + SYSTEMS INC. + : + AND + 1111 REPUBLIC BANK + : + PLANT RECOVERY + TOUERS + :

: + PROGRAMS + DALLAS TX 75201 + : + + TEL (214) 741-1026 + :

: F11 + CALC. OF + 61 tG .E. MARK III CARL SUTTON + PROyiDES A CHOICE ;

. + K-VALUES AND + SERVICE 6AS PROCESSORS ASSOC. + OF 5 METHODS FOR :

: GPA-K + H + ENTHALPIES FOR + UNIVERSITY 1812 FIRST PLACE + CALCULATING :

: MODII + TUO OR THREE + +COMPUTING CO. TULSA, OK 74103 + THERMODYNAMIC : +PHASES OF LIGHT + UNITED TEL (918) 582-5112 + PROPERTIES : + HYDROCARBONS + COMPUTING + ; + + SYSTEMS INC. + :

16
Appendix A

The ASPEN Computer Program Survey

The earlier version of this summary, dated June 1976, contained information on a number of programs for chemical process simulation and design. Since then the staff of the ASPEN project at MIT has completed an extensive survey of computer programs for chemical engineers. The results of that survey, published in a series of five papers in Chemical Engineering (ref. 9-13), contains information on 437 listings—a number of which describe entire suites of programs. The table shows how these programs are distributed among 11 technical areas. An examination of the sources of the 437 computer systems shows the following interesting

distribution:

North American Universities Other Universities Consult. & Eng. Firms (U.S.) Consulting & Engineering (other) U.S. Government

Chemical Industry

39%

10%

33%

8%

5%

5%

Programs developed in departments of chemical engineering make up the largest source, while

those from consulting and engineering firms represent a close second.

In view of the availability of the ASPEN survey, we have included here only those chemical

process and design systems which we know to be available on-line, or soon to be so available, or those batch systems which utilize one of the more current physical properties data bases, listed in Table B. We have included references to published descriptions of the listed systems, wherever

they were available.

Appliccition Aresis for 437 CoMputer ProgrciMs

Covered by the ASPEN Survey < Chen -Eng. vol -85,86)

NUHBER:

9 : 18 : 31 : 45 : 42 : 147 : 23 ! 45 : 40 : 16 : 21 :

FUNCTION

437

TherModynaMics of cheHical equilibriuM

Vapor-liquid equilibrium

Thernal properties

Steady state flowsheet and dynawic siMul«ition

Special processes

Unit Operations

Cost estimation and relcited econoMics

Mathenatical techniques

Vessels, tanks, and piping technology

Dynamic process control

MiscellanioLis

TOTAL

17
Appendix B

NIH-EPA

Chemical Information System

Research chemists, environmental scientists, and librarians— in private industry, universities or government— can now retrieve chemical information quickly and inexpensively without sophisticated

knowledge of computers. The NIH/EPA Chemical Information System (CIS) is a collection of scientific data bases available through an interactive computer program. No other publicly available information system can provide such diverse numeric, as opposed to bibliographic, data on so many (over 192,000) chemical substances. CIS has a unique linking system, the heart of which is the Structure and Nomenclature Search System (SANSS). SANSS allows the user, in a single operation, to search 66 different files including the TSCA inventory. The CIS data bases can be searched by:

1. Chemical Structure: a two-dimensional representation that can be generated by the user.

2. CAS Index Name, Trade Names, Common Names and Synonyms: over 450,000 names

which can be searched in complete or truncated form.

3. CAS Registry Number: the key to unlock the doors of the CIS file and link the CIS to Chemical Abstracts.

The Chemical Information System has been developed by agencies of the United States Government

in cooperation with other governments and organizations. It is available only in the private sector (via Telenet) for use by the government, industry, and the public through an annual subscription fee of $300.00 and either $36.00 or $60.00 per connect hour, depending on which component is used. The

annual subscription fee has been waived for academic institutions.

For further information contact —

,

U.S.A.

The Netherlands

Switzerland

Finland

Japan

England

Kay Pool, CIS Project, 2135 Wisconsin Ave., NW, Washington. D.C. 20007

Phone: (202) 298-6200 or (800) 424-2722

Dr. Charles Citroen, CID-TNO, PO Box 36. 2600 AA, Delft, Phone: (015) 56-93-30

Dr. T. Clerc, Pharmacy Department, University of Bern, 3012 Bern, Phone: (031) 65-41-71

Dr. S. Laitinen, Technical Research Center of Finland, Technical Information Center, Vuorlmiehentic 5, 02150 Espoo 15, Phone; (0) 456-4370

Mr. Isao Miura, International Information Service Dept., Kinokuniya Bookstore Co., Ltd., 10-13 Kitashinjuku 4-Chome, Shinjuku-ku. Tokyo 160-91, Phone: (03) 364-0751

Dr. Diane Eakin, Fraser Williams Scientific Systems Ltd., Glendower House, Poynton,

Cheshire, SK 12NJ, Phone: (0625) 871126

18
Appendix B (cone.)

NIH/EPA

Chemical

Information

System

CIS includes the following components:

Structure and Nomenclature Search System (SANSS) —

provides a data base of over 192,000 compounds collected from over 66 different sources. All of tfie CIS data bases

are searctiabie througti SANSS by structure, substructure, chemical code, or full, partial or left- or right-truncated name. The data obtained from SANSS includes the CAS

registry number, other data bases associated to the substances, structural diagram, and systematic names as weU

as synonyms. ($60.00 per connect hour)' Mass Spectral Search System (MSSS)—contains mass

spectra of over 33,000 compounds which can be searched on the basis of normal peak and intensity requirements, as

well as by Biemann and probability based-matched (PBM)

techniques. ($36.00 per connect hour)' Carbon-1 3 Nuclear Magnetic Resonance Spectral Search System (CNMR) — contains CNMR spectra of over 8,500 compounds. Searches by chemical shift require- ments are permitted; analysis and display of this information for compounds of interest may also be obtained. ($36,00 per connect hour)' Nuclear Magnetic Resonance Literature Search System

(NMRLIT) —retrieves bibliographic information for over 34,000 literature references in the field of NMR. Searches may be conducted by author, nucleus, NMR subject or journal, from 1964 to the present ($36.00 per connect hour)' Powder Diffraction Search-Match (PDSM) — contains over 30,000 powder diffraction patterns, provided by the Joint Committee on Powder Diffraction Standards (JCPDS), for identifying compounds based upon the characteristics of their powder diffraction pattern, as opposed to x-ray

crystal identification. ($60.00 per connect hour)' X-ray Crystallographic Search System (CRYST) —

contains the bibliographic and structural files of the Crystallographic Data Centre (Cambridge, England). There are over 25,000 compounds which have space groups assigned which may be used as a search element. There are approximately 18,000 compounds which have had the atomic

coordinates and cell parameters reported. ($36.00 per connect hour)t X-ray Single Crystal Search System (XTAD —is a search system of the Crystal Data Determinative Tables published by the National Bureau of Standards and the Joint Committee on Powder Diffraction Standards. The space

group, density, unit cells and chemical types will be

searchable. This system currently uses the Cambridge

Crystallographic Data Centre tile. ($36.00 per connect

hour)'

EPA's Oil and Hazardous Materials-Technical Assist- tance Data System (OHM-TADS) — provides information

pertinent to emergency spill response efforts. The OHM-TADS data base includes a wide variety of physical, chemical, biological, toxicological and commercial data on

these materials, with emphasis placed on their deleterious

effects on water quality. Up to 126 different fields of infor- mation are maintained for more than 1,000 materials. ($36.00 per connect hour)' Water Drop — Distribution Registry of Organic Pollutants contains data on drinking and other types of water, date and location of water sample, compound identity, analytical method used, concentration detected, and references to published results. ($36.00 per connect hour)'

Federal Register Notices — provides a cross-reference to

all of the citations of a chemical or class of chemicals cited

in the Federal Registry since January 1, 1978. The title, part, subpart, and a short description of the notice of the chemical of interest is available. ($60.00 per connect

hour)'

Registry of Toxic Effects of Chemical Substances (RTECS) — is provided by the National Institute of Occupational Safety and Health to the CIS. The RTECS publication, with over 40,000 toxicological measurements, is available

with a set of programs to search the file on the basis of toxicological data and designators (e.g. animal type and

measuring method ($36.00 per connect hour)' Chemical Modeling Laboratory (CHEMLAB) — provides all the capabilities of the former component, CAMSEQ-II, for three-dimensional conformational analysis, molecular orbital calculations, and in addition, provides for the estimation

of many properties of a chemical; such as, the partition coefficient, melting point, boiling point, solubility and others. ($60.00 per connect hour)' Mathematical Modeling System (MLAB) — an interactive system for mathematical modeling. This component pro- vides major capabilities in the areas of curve and distribution fitting, linear and non-linear regression, statistical analysis, differential and integral calculus, and two- and

three-dimensional plotting. ($60.00 per connect hour)" Operational soon:

Clinical Toxicology of Commercial Products (CTCP) —

will be an interactive search system based upon the publi- cation of the same name by Gleason, Hodge, Gosselin, et

al. CTCP will permit searching of common commercial

products by identifying the product or its constituents. The

toxicity of the products in CTCP will also be available ($60.00 per connect hour)'

Partition Coefficients (LOGP) — have been provided by Pomona College (California). The data will contain partition coefficients on approximately 5,000 common chemicals. LOGP will allow searching to be done by value, solvent, and references as to the compound in question. ($36.00

per connect hour)'

'European users are given a credit of $12.00 per connect hour. The PTT will bill the communications costs directly to the user

Hourly rates include CPU's and connect minutes accumulated in a program. There is a $3,00 minimum per session. tNon-USA users require permission from Cambridge Data System. 7/1/80

19
Appendix C

VIII. Computer Programs for Handling

Technical Data

NBS Tech. Note 444, Reform : A General -Purpose

Program for Manipulating Formatted Data Fi les , R. C. McClenon and J. Hilsenrath (1968).

NBS Tech. Note 446, PRECISE : A Multiple Precision

Version of OMNITAB , A. E. Bean and J. Hilsenrath

(1968).

NBS Tech. Note 470, Edpac : Utility Programs for Computer-Assisted Editing, Copy-Production, and

Data Retrieval , C. G. Messina and J. Hilsenrath

(1969).

NBS Tech. Note 500, Edi t-Insertion Programs for Automatic Typesetting of Computer Printou t,

C. G. Messina and J. Hilsenrath (1970).

NBS Tech. Note 700, COMBO : A General -Purpose Program

for Searching, Annotating, Encoding-Decoding, and Reformatting Data Files , Robert McClenon and Joseph Hilsenrath (1972).

NBS Tech. Note 738, Subroutine for the Calculation

of CODEN Check Characters, D. Garvin (1972).

NBS Tech. Note 740, SETAB : An Edit/Insert Program

for Automatic Typesetting of Spectroscopic and Other Computerized Tables , Robert C. Thompson and Joseph Hilsenrath (1973).

NBS Tech. Note 760, Description of the Magnetic Tape Version of the Bulletin of Thermodynamics and Thermochemistry, No. 14 , R. McClenon, W. H. Evans,

D. Garvin, and B. C. Duncan (1973).

NBS Tech. Note 820, Complete Clear Text Representation of Scientific Documents in Machine-Readable

Form , Blanton C. Duncan and David Garvin (1974).

NBS Tech. Note 903, The NIRA Computer Program Package

( Photonuclear Data Center ), H. J. Vander Molen and

H. M. Gerstenberg (1976).

NBS Tech. Note 928, Computer Programs for the Evalua - tion of Activity and Osmotic Coefficients , B. R. Staples and R. L. Nuttall (1976).

NBS Handbook 101, OMNITAB, A Computer Program for Statistical and Numerical Analysis , J. Hilsenrath,

G. G. Ziegler, C. G. Messina, P. J. Walsh, and

R. J. Herbold (Revised January 1968).

NBS Spec. Publ . 424, A Contribution to Computer Type- setting Techniques : Table of Coordinates for Hershey's Repertory of Occidental Type Fonts and Graphic Symbols , N. M. Wolcott and J. Hilsenrath

(1976)!

NBSIR 76-1147, A Combined Least Sum and Least Squares Approach to the Evaluation of Thermodynamic Data Networks , D. Garvin, V. B. Parker, D. D. Wagmann,

and W. H. Evans (1976).

NBSIR 78-1432, Automation of the Ion Energetics Data Center , R. Thompson, W. Webb, H. M. Rosenstock

(1977).

IX. NBS Magnetic Tape Series

NBS Magnetic Tape 1, OMNITAB II Magnetic Tape and Documentation Parcel . David Hogben, Sally T. Peavy,

and Ruth Varner (1970).

NBS Magnetic Tape 2, Fortran Programs for Text

Editing, File Manipulation and Automatic Typesetting , C. G. Messina, R. McClenon, and J. Hilsenrath (1973).

NBS Magnetic Tape 3, Bibliography and Index to the Literature in the NBS Alloy Data Center , G. C. Carter and D. J. Kahan (1973).

NBS Magnetic Tape 4, Magnetic Tape Version of the Bulletin of Thermodynamics and Thermochemistry , No. 14 (1971), Robert McClenon and Blanton Duncan

(1973).

NBS Magnetic Tape 9, Crystal Data Tape, Derived from

the 3rd Edition of Crystal Data Determinative

Tables, H. M. Ondik and A. D. Mighell (197b).

NBS Magnetic Tape 10, Atomic Spectral-Line Intensities , W. F Meggers, C. H. Corliss, and B. F. Scribner

(1975).

NBS Magnetic Tape 12, Tables of Coordinates for Hershey's Repertory of Type Fonts and Graphic

Symbols, Norman M. Wolcott and Joseph Hilsenrath jrmr:

EPA/NIH Mass Spectral Data Base , S. R. Heller and

G. W. A. Milne (1977). One year lease fee from

$500. Write for further information to:

Office of Standard Reference Data National Bureau of Standards Building 221 - Room A323 Washington, D. C. 20234 Telephone: (301) 921-3442

NBS Handbook 125, OMNIDATA, An Interactive System for Data Retrieval, Statistical and Graphical Analysis , and Data Base Management, A User's Manual , J. Hilsenrath and B. Breen (1978).

20
HBS-114A (REV. 0-781

U.S. DEPT. OF COMM. BIBLIOGRAPHIC DATA

SHEET

1. PUBLICATION OR REPORT NO. NBS TN 1122

5. ReeiptfeHfi Aficetslori Nq.

4. TITLE AND SUBTITLE

Summary of On-Line or Interactive Physico-Chemical

Numerical Data Systems

5. Publication Date October 1980

^^ijaRljatton Code

7. AUTHOR(S)

Joseph Hilsenrath

8. Performing Organ. Report No.

9. PERFORMING ORGANIZATION NAME AND ADDRESS ^^^^^SMiTiStHoT

NATIONAL BUREAU OF STANDARDS

DEPARTMENT OF COMMERCE

WASHINGTON, DC 20234

it.W-^ ..^ .. A-^ .-.. . .^..^^^. .^-.-^^ .\. .. .,, 11. Contract/Grant No.

12. SPONSORING ORGANIZATION NAME AND COMPLETE ADDRESS fSfreet, city. State, ziP)

Same as No. 9

13. Type of Report & Period Covered Final

ip^ !^»«5ortBg ftgwicy Coiie

t^^N.vXN^.Nv^^v ...^.^X^i.--^. N sx.. s ....s .. \ 15. SUPPLEMENTARY NOTES

I I Document describes a computer program; SF-185, FIPS Software Summary, is attached.

16. ABSTRACT (A 200-word or leaa tactual summary o{ moal significant information. If document includes a significant bibliography or

literature survey, mention it here,) A brief description is given of 51 interactive physico-chemical numerical data

systems, most of which are on-line on international conputer networks. The systems

are listed under five headings: those useful for identification of substances

from spectroscopic data; those providing thermodynamic and transport properties of

pure coii:5)onents and mixtures; those v^ich perform metallurgical calculations and

draw phase diagrams; systems producing complete tables of thermodynamic properties

of individual substances; and those for chemical process simulation, optimization,

and design. References to published descriptions of the systems, where they exist,

are also given.

17. KEY WORDS (six to twelve entries; alphabetical order; capitalize only the first tetter of the first l<ey word unless a proper name;

separated by semicolons)

Qiemical data; data banlcs; data bases; data networks; interactive systems;

numerical data bases; on-line data; physical data; spectroscopic data systems

18. AVAILABILITY [3 Unlimited

I I For Official Distribution. Do Not Release to NTiS

r~| Order From Sup. of Doc, U.S. Government Printing Office, Washington, DC

20402,

I 1 Order From National Technical Information Service (NTIS), Springfield, VA. 22161

19. SECURITY CLASS

(THIS REPORT)

UNCLASSIFIED

20. SECURITY CLASS

(THIS PAGE)

UNCLASSIFIED

21. NO. OF

PRINTED PAGES

24

22. Price

$1.75

USCOMM-DC

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Andrew J. Powell (Engineering)

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Howard J. M. Hanley (Boulder Labs.)

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JOURNAL OF RESEARCH—The Journal of Research of the National Bureau of Standards reports NBS research and develop- ment in those disciplines of the physical and engineering sciences in which the Bureau is active. These include physics, chemistry,

engineering, mathematics, and computer sciences. Papers cover a broad range of subjects, with major emphasis on measurement

methodology and the basic technology underlying standardization. Also included from time to time are survey articles on topics

closely related to the Bureau's technical and scientific programs. As a special service to subscribers each issue contains complete

citations to all recent Bureau publications in both NBS and non- NBS media. Issued six times a year. Annual subscription; domestic

$I.V foreign $16.25. Single ci)py, %} domestic; $3.75 foreign. NOTE; The Journal was formerly published in two sections: Section A "Physics and Chemistry" and Section B "Mathematical

Sciences." DIMENSIONS/NBS—This monthly magazine is published to in- form scientists, engineers, business and industry leaders, teachers,

students, and consumers of the latest advances in science and

technology, with primary emphasis on work at NBS. The magazine

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health and safety, and consumer product performance. In addition, it reports the results of Bureau programs in measurement

standards and techniques, properties of matter and materials, engineering standards and services, instrumentation, and

automatic data processing. Annual subscription: domestic $11;

foreign $13.75. NONPERIODICALS

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various subjects related to the Bureau's scientific and technical activities. Handbooks—Recommended codes of engineering and industrial

practice (including safety codes) developed in cooperation with in- terested industries, professional organizations, and regulatory

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BIBLIOGRAPHIC SUBSCRIPTION SERVICES

The following current-awareness and literature-survey bibliographies

are issued periodically by the Bureau:

Cryogenic Data Center Current Awareness Service. A literature sur- vey issued biweekly. Annual subscription: domestic $35; foreign

$45.

, Liquefied Natural Gas. A literature survey issued quarterly. Annual

subscription: $30.

Superconducting Devices and Materials. A literature survey issued

quarterly. Annual subscription: $45. Please send subscription or- ders and remittances for the preceding bibliographic services to the National Bureau of Standards, Cryogenic Data Center (736) Boulder, CO 80303.
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