Transcript PPT - Auburn University

The NIST Chemistry WebBook
Peter J. Linstrom
Physical and Chemical Properties Division
NIST, Gaithersburg, MD, USA
Contents
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Introduction
Data presentation
Some implementation details
Usage patterns
Future directions
Credits
• Related project: ASTM E13.14 “AnIML”
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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.
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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
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Diverse Data Types
• Thermodynamic
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Gas phase
Condensed phase
Phase change
Reaction
Ion energetics
Ion clustering
Fluid property models
Group additivity model
• Other
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IR spectrum
Mass spectrum
UV / Vis spectrum
Vibrational and
electronic energy
levels
– Diatomic constants
– Henry’s law
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Data Presentation
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Tabular Data
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Antoine Equation Parameters
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Antoine Equation Parameters
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IR Spectrum
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Reaction Data
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Fluid Property Models
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Fluid Property Models
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Group Additivity
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Group Additivity
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Group Additivity
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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)
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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
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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).
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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_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
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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
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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
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Usage Patterns
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New Release
Number of “Pages”
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Future Directions
• Updates to existing databases
• Partial name search
• Other new data / features
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Retention Time Database
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IUPAC-NIST Chemical Identifier
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Credits
•
Neutral thermochemical data
H.Y. Afeefy, J.F. Liebman, S.E.
Stein
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TRC Source Database,
Thermodynamics Research
Center, M. Frenkel director
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Entropy and heat capacity of
organic compounds Glushko
Thermocenter, V.S. Yungman,
director
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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
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Condensed phase heat
capacity data E.S. Domalski,
E.D. Hearing
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Negative ion energetics data
J.E. Bartmess
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Proton affinity data
E.P.L. Hunter, S.G. Lias
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Boiling point data R.L. Brown,
S.E. Stein
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Credits
•
Thermochemistry of cluster
ion data M. Meot-Ner
(Mautner), J.E. Bartmess, S.G.
Lias
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Vibrational and energy level
data M.E. Jacox
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Vibrational frequency data
T. Shimanouchi
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Heat of sublimation data
J.S. Chickos
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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
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3-D structures K.K. Irikura
Organometallic
thermochemical data
J.A. Martinho Simões
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Credits
•
Thermophysical properties of
fluid systems E.W. Lemmon,
M.O. McLinden, D.G. Friend
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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
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NIST / JANAF
thermochemical tables M.W.
Chase, Jr., editor
Group aditivity model S.E.
Stein, R.L. Brown, Y.A. Mirokhin
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Retention Time Database S.E.
Stein, I. Zenkevich, V.I.
Babushok, J.J. Reed, J.K.
Klassen, R. Barak
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Names, 2-D structures, mass
and IR spectra NIST mass
spectrometry data center, S.E.
Stein director
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Henry's law constants
R. Sander
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Miscellaneous data entry and
editing P.J. Christian, D.H.
Frizzell, J.J. Reed
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More Information
Web Site:
http://webbook.nist.gov/
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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
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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
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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
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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
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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?)
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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
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More Information
• AnIML web site
http://animl.sourceforge.net/
• ASTM International web site
http://www.astm.org/
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