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The NIST Chemistry WebBook

Peter J. Linstrom Physical and Chemical Properties Division NIST, Gaithersburg, MD, USA. The NIST Chemistry WebBook. Contents. Introduction Data presentation Some implementation details Usage patterns Future directions Credits Related project: ASTM E13.14 “AnIML”. Introduction.

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The NIST Chemistry WebBook

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

  2. Contents • Introduction • Data presentation • Some implementation details • Usage patterns • Future directions • Credits • Related project: ASTM E13.14 “AnIML”

  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. 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. Other IR spectrum Mass spectrum UV / Vis spectrum Vibrational and electronic energy levels Diatomic constants Henry’s law Diverse Data Types • Thermodynamic • Gas phase • Condensed phase • Phase change • Reaction • Ion energetics • Ion clustering • Fluid property models • Group additivity model

  6. Data Presentation

  7. Tabular Data

  8. Antoine Equation Parameters

  9. Antoine Equation Parameters

  10. IR Spectrum

  11. Reaction Data

  12. Fluid Property Models

  13. Fluid Property Models

  14. Group Additivity

  15. Group Additivity

  16. Group Additivity

  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. 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. Data Type Definitions • Descriptive information about a property type (e.g., ΔfHº) • Include all the information to display the data • New data? Just add the appropriate type definition(s).

  20. [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 Data Type Definition File Name, format (symbol, units, data type), class (grouping), method types and special options

  21. [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 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

  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. Usage Patterns

  24. Future Directions • Updates to existing databases • Partial name search • Other new data / features

  25. Retention Time Database

  26. IUPAC-NIST Chemical Identifier

  27. TRC Source Database, Thermodynamics Research Center, M. Frenkel director Positive ion energetics dataS.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 dataJ.E. Bartmess Proton affinity dataE.P.L. Hunter, S.G. Lias Credits • Neutral thermochemical dataH.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 dataE.S. Domalski, E.D. Hearing • Boiling point dataR.L. Brown, S.E. Stein

  28. Heat of sublimation dataJ.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 moleculesK.P. Huber, G. Herzberg 3-D structures K.K. Irikura Credits • Thermochemistry of cluster ion dataM. Meot-Ner (Mautner), J.E. Bartmess, S.G. Lias • Vibrational and energy level dataM.E. Jacox • Vibrational frequency dataT. Shimanouchi • Organometallic thermochemical dataJ.A. Martinho Simões

  29. Retention Time DatabaseS.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 constantsR. Sander Miscellaneous data entry and editingP.J. Christian, D.H. Frizzell, J.J. Reed Credits • Thermophysical properties of fluid systemsE.W. Lemmon, M.O. McLinden, D.G. Friend • UV/visible spectraV. 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

  30. More Information Web Site: http://webbook.nist.gov/

  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. 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. 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. 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. 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. 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. More Information • AnIML web site http://animl.sourceforge.net/ • ASTM International web site http://www.astm.org/

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