1. The NIST Chemistry WebBook Peter J. Linstrom Physical and Chemical Properties Division NIST, Gaithersburg, MD, USA

2. Kinetics Database Workshop – April 20, 2004 2 Contents Introduction Data presentation Some implementation details Usage patterns Future directions Credits Related project: ASTM E13.14 “AnIML”

3. Kinetics Database Workshop – April 20, 2004 3 Introduction Site to provide access to chemical and physical property data over the Internet –Existing NIST databases (SRD) –Additional data from NIST –Data from outside NIST Users should be able to quickly find what they need.

4. Kinetics Database Workshop – April 20, 2004 4 History August 1996 – site established as an on-line version of NIST Standard Reference Database 19A: NIST Positive Ion Energetics, v. 2.0. February 1997 – current database system adopted; Neutral Thermochemistry Archive added August 1997 – first fluid property models November 1998 – structure based search February 2000 – 3-d structures March 2003 – group additivity estimates

5. Kinetics Database Workshop – April 20, 2004 5 Diverse Data Types Thermodynamic –Gas phase –Condensed phase –Phase change –Reaction –Ion energetics –Ion clustering –Fluid property models –Group additivity model Other –IR spectrum –Mass spectrum –UV / Vis spectrum –Vibrational and electronic energy levels –Diatomic constants –Henry’s law

6. Kinetics Database Workshop – April 20, 2004 6 Data Presentation

7. Kinetics Database Workshop – April 20, 2004 7 Tabular Data

8. Kinetics Database Workshop – April 20, 2004 8 Antoine Equation Parameters

9. Kinetics Database Workshop – April 20, 2004 9 Antoine Equation Parameters

10. Kinetics Database Workshop – April 20, 2004 10 IR Spectrum

11. Kinetics Database Workshop – April 20, 2004 11 Reaction Data

12. Kinetics Database Workshop – April 20, 2004 12 Fluid Property Models

13. Kinetics Database Workshop – April 20, 2004 13 Fluid Property Models

14. Kinetics Database Workshop – April 20, 2004 14 Group Additivity

15. Kinetics Database Workshop – April 20, 2004 15 Group Additivity

16. Kinetics Database Workshop – April 20, 2004 16 Group Additivity

17. Kinetics Database Workshop – April 20, 2004 17 Some Implementation Details The WebBook is designed to be: –Extensible (easy to add new data types) –Portable (runs on different systems) –Standards compliant (W3C and DOJ section 508)

18. Kinetics Database Workshop – April 20, 2004 18 Data Formats Standards used where available –JCAMP-DX for spectral data –Variant of REFER format for references –Mol file for structures Most data kept in extensible format developed internally at NIST –Format configured by data and unit definition files –Format is documented

19. Kinetics Database Workshop – April 20, 2004 19 Data Type Definitions Descriptive information about a property type (e.g., Δ f Hº) Include all the information to display the data New data? Just add the appropriate type definition(s).

20. Kinetics Database Workshop – April 20, 2004 20 Data Type Definition File [SVAP] Name: Entropy of vaporization at STP Format: "«DELTA»_v_a_pS°",F,ENTROPY Class: Thermo-Phase Methods: ENTHALPY [SVAPT] Name: Entropy of vaporization Format: "«DELTA»_v_a_pS",F,ENTROPY;"Temperature",F,TEMPERATURE Class: Thermo-Phase Methods: ENTHALPY [ANTOINE] Name: Antoine Equation Parameters Format: "Temperature",F,ANT-TEMP;"A",F,LOG-PRESSURE;"B",F,none;"C",F,none Class: Thermo-Phase Header: antoine.html Name, format (symbol, units, data type), class (grouping), method types and special options

21. Kinetics Database Workshop – April 20, 2004 21 Unit Definition File Defines unit types and conversion rules Converted values have the correct number of digits Conversion rules can be derived from a combination of rules [UNITS:PRESSURE] torr atm CAL BTU bar SI MPa Pa kPa psia [RULES] K = C + 273.15 F = K * 1.8 - 459.67 R = K * 1.8 torr = atm * 760. Pa = MPa * 1000000. kPa = MPa * 1000. bar = MPa * 10. psia = MPa * 145.03774 torr = MPa * 7500.615 atm = MPa / 0.101325

22. Kinetics Database Workshop – April 20, 2004 22 Usage Patterns Logs filtered to remove search information Steadily increasing usage over time –Over 20,000 “users” per week in non- holiday months Large numbers of users return to the site –~50% of users have visited before Used worldwide

23. Kinetics Database Workshop – April 20, 2004 23 Usage Patterns

24. Kinetics Database Workshop – April 20, 2004 24 Future Directions Updates to existing databases Partial name search Other new data / features

25. Kinetics Database Workshop – April 20, 2004 25 Retention Time Database

26. Kinetics Database Workshop – April 20, 2004 26 IUPAC-NIST Chemical Identifier

27. Kinetics Database Workshop – April 20, 2004 27 Credits Neutral thermochemical data H.Y. Afeefy, J.F. Liebman, S.E. Stein Entropy and heat capacity of organic compounds Glushko Thermocenter, V.S. Yungman, director Condensed phase heat capacity data E.S. Domalski, E.D. Hearing Boiling point data R.L. Brown, S.E. Stein TRC Source Database, Thermodynamics Research Center, M. Frenkel director Positive ion energetics data S.G. Lias, H.M. Rosenstock, K. Draxl, B.W. Steiner, J.T. Herron, J.L. Holmes, R.D. Levin, J.F. Liebman, S.A. Kafafi Negative ion energetics data J.E. Bartmess Proton affinity data E.P.L. Hunter, S.G. Lias

28. Kinetics Database Workshop – April 20, 2004 28 Credits Thermochemistry of cluster ion data M. Meot-Ner (Mautner), J.E. Bartmess, S.G. Lias Vibrational and energy level data M.E. Jacox Vibrational frequency data T. Shimanouchi Organometallic thermochemical data J.A. Martinho Simões Heat of sublimation data J.S. Chickos Heat of fusion data, J.S. Chickos, W.E. Acree, Jr., J.F. Liebman, Students of Chem 202 (Inroduction to the Literature of Chemistry), University of Missouri – St. Louis Constants of diatomic molecules K.P. Huber, G. Herzberg 3-D structures K.K. Irikura

29. Kinetics Database Workshop – April 20, 2004 29 Credits Thermophysical properties of fluid systems E.W. Lemmon, M.O. McLinden, D.G. Friend UV/visible spectra V. Talrose, E.B. Stern, A.A. Goncharova, N.A. Messineva, N.V. Trusova, M.V. Efimkina, A.N. Yermakov, A.A. Usov, A.A. Leskin NIST / JANAF thermochemical tables M.W. Chase, Jr., editor Group aditivity model S.E. Stein, R.L. Brown, Y.A. Mirokhin Retention Time Database S.E. Stein, I. Zenkevich, V.I. Babushok, J.J. Reed, J.K. Klassen, R. Barak Names, 2-D structures, mass and IR spectra NIST mass spectrometry data center, S.E. Stein director Henry's law constants R. Sander Miscellaneous data entry and editing P.J. Christian, D.H. Frizzell, J.J. Reed

30. Kinetics Database Workshop – April 20, 2004 30 More Information Web Site: http://webbook.nist.gov/

31. Kinetics Database Workshop – April 20, 2004 31 ASTM Subcommittee E13.15 Developing data standards for storage and interchange of data from a wide variety of analytical instrumentation “AnIML” – Analytical Information Markup Language –Participation includes pharmaceutical industry, instrument and software vendors. –Open standards process

32. Kinetics Database Workshop – April 20, 2004 32 Goals for AnIML Support a wide variety of diverse data sets –Spectroscopic data, MS, NMR, chromatography, etc. –n-dimensional data –“Hyphenated” experiments (GC-MS) Support FDA 21 CFR Part 11 Semantic compatibility with JCAMP-DX

33. Kinetics Database Workshop – April 20, 2004 33 Goals for AnIML Extensible format / Stable tools –Need to be able to add support for new techniques –Should be possible to write a generic viewer for all AnIML data –Tools (software) should not become obsolete when new techniques are developed

34. Kinetics Database Workshop – April 20, 2004 34 Technique Definitions AnIML defines two formats: –Data –Technique Data refers to an appropriate technique definition Separate technique definition has all the information necessary to display and manipulate the data

35. Kinetics Database Workshop – April 20, 2004 35 Technique Definitions Advantages of technique definition approach: –Separation of information technology from chemistry –Data handling / viewing software is “generic” –Extensibility is built into the system –Semantic validation is possible (Does data conform to the requirements of the technique definition?)

36. Kinetics Database Workshop – April 20, 2004 36 Technique Definitions Incorporate all the chemistry / engineering information about the data. Standard definitions for common techniques will be created by ASTM Others will create their own definitions Dominik Pötz (NIST) is creating a GUI program for editing AnIML technique definitions

37. Kinetics Database Workshop – April 20, 2004 37 More Information AnIML web site http://animl.sourceforge.net/ ASTM International web site http://www.astm.org/