The NIST Chemistry Web. Book Peter J. Linstrom Physical and Chemical Properties Division NIST, Gaithersburg, MD, USA
Contents • • • Introduction Data presentation Some implementation details Usage patterns Future directions Credits • Related project: ASTM E 13. 14 “An. IML” Kinetics Database Workshop – April 20, 2004 2
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. Kinetics Database Workshop – April 20, 2004 3
History • August 1996 – site established as an on-line version of NIST Standard Reference Database 19 A: 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 Kinetics Database Workshop – April 20, 2004 4
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 Kinetics Database Workshop – April 20, 2004 5
Data Presentation Kinetics Database Workshop – April 20, 2004 6
Tabular Data Kinetics Database Workshop – April 20, 2004 7
Antoine Equation Parameters Kinetics Database Workshop – April 20, 2004 8
Antoine Equation Parameters Kinetics Database Workshop – April 20, 2004 9
IR Spectrum Kinetics Database Workshop – April 20, 2004 10
Reaction Data Kinetics Database Workshop – April 20, 2004 11
Fluid Property Models Kinetics Database Workshop – April 20, 2004 12
Fluid Property Models Kinetics Database Workshop – April 20, 2004 13
Group Additivity Kinetics Database Workshop – April 20, 2004 14
Group Additivity Kinetics Database Workshop – April 20, 2004 15
Group Additivity Kinetics Database Workshop – April 20, 2004 16
Some Implementation Details • The Web. Book is designed to be: – Extensible (easy to add new data types) – Portable (runs on different systems) – Standards compliant (W 3 C and DOJ section 508) Kinetics Database Workshop – April 20, 2004 17
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 Kinetics Database Workshop – April 20, 2004 18
Data Type Definitions • Descriptive information about a property type (e. g. , Δf. Hº) • Include all the information to display the data • New data? Just add the appropriate type definition(s). Kinetics Database Workshop – April 20, 2004 19
Data Type Definition File Name, format (symbol, units, data type), class (grouping), method types and special options [SVAP] Name: Entropy of vaporization at STP Format: " «DELTA» _v_a_p. S°", F, ENTROPY Class: Thermo-Phase Methods: ENTHALPY [SVAPT] Name: Entropy of vaporization Format: " «DELTA» _v_a_p. S", 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 Kinetics Database Workshop – April 20, 2004 20
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 k. Pa psia [RULES] K = C + 273. 15 F = K * 1. 8 - 459. 67 R = K * 1. 8 torr = atm * 760. Pa = MPa * 1000000. k. Pa = MPa * 1000. bar = MPa * 10. psia = MPa * 145. 03774 torr = MPa * 7500. 615 atm = MPa / 0. 101325 Kinetics Database Workshop – April 20, 2004 21
Usage Patterns • Logs filtered to remove search information • Steadily increasing usage over time – Over 20, 000 “users” per week in nonholiday months • Large numbers of users return to the site – ~50% of users have visited before • Used worldwide Kinetics Database Workshop – April 20, 2004 22
Usage Patterns Kinetics Database Workshop – April 20, 2004 23
Future Directions • Updates to existing databases • Partial name search • Other new data / features Kinetics Database Workshop – April 20, 2004 24
Retention Time Database Kinetics Database Workshop – April 20, 2004 25
IUPAC-NIST Chemical Identifier Kinetics Database Workshop – April 20, 2004 26
Credits • Neutral thermochemical data H. Y. Afeefy, J. F. Liebman, S. E. Stein • TRC Source Database, Thermodynamics Research Center, M. Frenkel director • Entropy and heat capacity of organic compounds Glushko Thermocenter, V. S. Yungman, 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 • Condensed phase heat capacity data E. S. Domalski, E. D. Hearing • Negative ion energetics data J. E. Bartmess • Proton affinity data E. P. L. Hunter, S. G. Lias • Boiling point data R. L. Brown, S. E. Stein Kinetics Database Workshop – April 20, 2004 27
Credits • • 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 Vibrational and energy level data M. E. Jacox • Heat of sublimation data J. S. Chickos • • Thermochemistry of cluster ion data M. Meot-Ner (Mautner), J. E. Bartmess, S. G. Lias Vibrational frequency data T. Shimanouchi • Organometallic thermochemical data J. A. Martinho Simões Kinetics Database Workshop – April 20, 2004 28
Credits • Thermophysical properties of fluid systems E. W. Lemmon, M. O. Mc. Linden, 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 Kinetics Database Workshop – April 20, 2004 29
More Information Web Site: http: //webbook. nist. gov/ Kinetics Database Workshop – April 20, 2004 30
ASTM Subcommittee E 13. 15 • Developing data standards for storage and interchange of data from a wide variety of analytical instrumentation • “An. IML” – Analytical Information Markup Language – Participation includes pharmaceutical industry, instrument and software vendors. – Open standards process Kinetics Database Workshop – April 20, 2004 31
Goals for An. IML • 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 Kinetics Database Workshop – April 20, 2004 32
Goals for An. IML • Extensible format / Stable tools – Need to be able to add support for new techniques – Should be possible to write a generic viewer for all An. IML data – Tools (software) should not become obsolete when new techniques are developed Kinetics Database Workshop – April 20, 2004 33
Technique Definitions • An. IML 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 Kinetics Database Workshop – April 20, 2004 34
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? ) Kinetics Database Workshop – April 20, 2004 35
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 An. IML technique definitions Kinetics Database Workshop – April 20, 2004 36
More Information • An. IML web site http: //animl. sourceforge. net/ • ASTM International web site http: //www. astm. org/ Kinetics Database Workshop – April 20, 2004 37
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