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 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. 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 (D1); 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 or more of these networks. Both of the U.S. value-added networks-GTE Telenet and Tymnet-can be accessed in 25 of the countries listed. Twelve of these countries are served 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, A10.1, 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 analytical chemistry, and the data base includes compounds normally found in college and university laboratories. 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 (A11) 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 B1, 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 A1.1 D. S. Erley, 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. (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 A7.2 R. Jenkins, Qualitative Analysis With the J.C.P.D.S. Powder File, Paper No. CHINF-34 presented at the ACS A8.1 S. R. Heller, Conversational Mass Spectral Retrieval System and Its Use as an Aid in Structure Determination, Anal. A8.2 S. R. Heller et al., A Conversational Mass Spectral Search System IV. The Evolution of a System for the Retrieval of A8.3 S. R. Heller et al., Progress of the MSDC-NIH-EPA Mass Spectral Search System, Adv. Mass. Spec. 7B, 985-988 A9.1 F. W. McLafferty et al., Probability Based Matching of Mass Spectra. Rapid Identification of Specific Compounds A9.2 K. S. Kwok et al., Computer-Aided Interpretation of Mass Spectra III. A Self-Teaching Interpretive and Retrieval A9.3.F. W. Karasek and J. Michnowicz, Using Interpretive Search System, Research/Development, pp. 38-44 (1976). A10.2 D. L. Dalrymple et al., A Carbon-13 Nuclear Magnetic Resonance Spectral Data Base and Search System, Org. A11.1 F. H. Allen et al., Cambridge Crystallographic Data Centre. II. Structural Data File, J. Chem. Doc. 13, 119–123 A11.2 F. H. Allen et al., Cambridge Crystallographic Data Centre. IV. Preparation of Interatomic Distances 1960-1965, J. A11.3 0. Kennard, Computer Based Systems for the Retrieval of Data: Crystallography, Pure and Appl. Chem. 49, A12.1 J. D. H. Donnary et al., Crystal Data Determinative Tables Third Edition, Volume 1. Organic Compounds, Joint A12.2 0. Kennard, Crystal Data Determinative Tables Third Edition, Volume 3, Organic Compounds 1967-1974, Joint A12.3 H. M. Ondik and A. D. Mighell, Crystal Data Determinative Tables, Third Edition, Volume 4, Inorganic A13.1 R. R. Reeder and J. P. Ranck, ELIZA-A Chemical Information System for Undergraduates, Proceedings of the A14.1 T. Shimanouchi, Two Projects on the Evolution and Compilation of Scientific Data in Japan, Proceedings of the 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 A16.1 J. Zupan et al., Combined Retrieval System for Infrared, Mass, and Carbon-13 Magnetic Resonance Spectra, Anal. A16.2 J. Zupan et al., Minicomputer Oriented Chemical Information System, Analytical Letters 12 (A2), 109–114 (1979). B2.1 M. G. O'Reilly, Data Banks-Estimation Compilation and Retrieval of Physical, Technical and Economic Data, a B2.2 B. Edmonds, Meeting the Information Needs of the Process Industries, Institution of Chemical Engineers, N.W. B3.1 J. A. de Leeuw den Bouter and A. M. P. Tans, Storage and Retrieval of Physical Property Data in TISDATA, B4.1 K. K. Neumann and G. Ostertag. Zum Aufbau von Computergestutzten Systemen zur Gemischdatenversorgung, Ber. B4.1 K. K. Neumann and G. Ostertag, Computerized System to Provide Thermophysical Properties of Mixtures, B4.3 K. K. Neumann and G. Ostertag, Computers Meet Engineers' Demand for Physical Properties, German Chemical B5.1 Y. Yoneda, A Proposal of an Estimation and Retrieval System ERDICO for Physical Properties of Organic Congress of Chemical Engineers Meeting, Amsterdam 1976. B7.2 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. B8.1 B. D. Smith, The TRL Correlation Package and the Related Thermodynamic Data Banks-Mixture Data, a paper presented at the 87th National Meeting of the AIChE, 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). B11.1 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. C1.1 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). D1.1 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). E1.1 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). |