The NIST Chemistry WebBook

1
The NIST Chemistry WebBook

• Peter J. Linstrom
• Physical and Chemical Properties Division
• NIST, Gaithersburg, MD, USA

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
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
• Henrys law

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., ?fHº)
• Include all the information to display the data
• New data? Just add the appropriate type
  definition(s).

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

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
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
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
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
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/