Attachment II NIST Data Activities Overview.pdf

An Overview of Data Activities at NIST prepared for the Board on Research Data and Information

National Academy of Sciences

National Institute of Standards and Technology Gaithersburg, Maryland

April 7, 2009

Building and Fire Research Laboratory (BFRL) Chemical Science and Technology Laboratory (CSTL)

Information Technology Laboratory (ITL) Materials Science and Engineering Laboratory (MSEL)

Physics Laboratory (PL) Technology Services (TS)

NIST and Standards Setting Organizations

• NIST is a research agency that provides critical data and measurement technologies for use in science and industry

• NIST is not a standard setting body, but provides reference data for “realizing” standards which are formally adopted by standards setting organizations

The International Temperature Scale (for example) o ITS-90 is realized, maintained and disseminated by NIST to provide a standard scale of temperature and was adopted by the International Committee of Weights and Measures (CIPM) as the official international temperature scale on January 1, 1990 o NIST reference tables of thermocouple electromotive force (emf) vs temperature have been adopted as standards by the American Society for Testing and Materials (ASTM)

International System of Units (SI) American National Standards Institute (ANSI)

American Society for Testing and Materials (ASTM) International Organization for Standardization (ISO)

International Bureau of Weights and Measures (BIPM) General Conference on Weights and Measures (CGPM)

Committee on Data for Science and Technology (CODATA) International Union for Pure and Applied Physics (IUPAP)

International Union for Pure and Applied Chemistry (IUPAC) International Commission on Radiation Units & Measurements (ICRU)

International Association for the Properties of Water and Steam (IAPWS)

NIST and Metadata Standards Extensible Markup Language (XML)

(and other data exchange formats)

NIST staff are substantially involved (lead roles) in the development of standardized formats for data exchange

Atomic and Molecular Data Markup Language (AMDML) Analytical Information Markup Language (AnIML) Thermodynamics Markup Language (ThermoML)

Numerical Data Markup Language (UnitsML) Materials Markup Language (MatML)

International Chemical Identifier (InChI)

Information Technology Standards Cyber and Network Security Biometric Data Interchange

Identity Management Cryptographic Tools

NIST Data Activities

Fundamental and Reference DATA for Science and Industry

Identify

Collect

Evaluate

Recommend

Measure Develop Measurement Technologies

Calculate

Model

Estimate

Reference Data

Critical Data

Standard Reference Data

Standard Reference Materials

Calibrations

Many Sectors Many Applications

Industry

Education

Academic Research

National Laboratories

NIST

Reference Data Enabling Measurements

Applications Science

NIST Data Products and Activities

• Online Databases

• Electronic Databases (PC)

• Print Databases

• Standard Reference Materials

• Calibrations

• Journal Editors

• International Standards Committees

• XML (Extensible Markup Languages)

• Measurement Technologies o Some FREE o Some FEE ($)

• nominal costs for distributing databases (~$100-200)

• maintaining, expanding, and improving databases (~$1500-5000)

NIST as a Source of Data and Information

• NIST is not just another source of data

• NIST is the primary source for most fundamental and reference data used in science & industry

• NIST provides critical data and measurement technologies enabling other data measurements

• Fundamental Physical Constants [PL]

• The Official U.S. Time (atomic clock) [PL,TS]

• Atomic Spectroscopic Data [PL]

• International Temperature Standard [CSTL]

• Equation of State for Water (steam table) [CSTL]

• Equation of States for Refrigerants (including cyrogenic) [CSTL]

• Thermochemical Data [CSTL]

• Chemical Kinetic Data [CSTL]

• NIST/EPA/NIH Mass Spectral Library [CSTL]

• Microwave Transition Frequencies for Interstellar Molecules [PL]

• NIST/EPA/NIH Mass Spectral Library [CSTL]

• Dosimetry Standards for X-rays, Gamma Rays, and Electrons [PL]

• FASTData Fire Test Database [BFRL]

• Heat Transmission Properties of Insulating and Building Materials [BFRL]

• Phase Equilibria Diagrams Database [MSEL]

• Crystallographic Structure Databases [MSEL]

NIST as a Source of Data and Information

• NIST provides critical data and measurement technologies enabling other data measurements

• The amount of data collected or generated by NIST is minuscule in comparison to the Petabytes of data collected or generated by NASA, NOAA, and NIH …………….. However

Fe

Sr

Fe

Si

Ti

V

V

Si

Ti

Fe

V

Cr

Knowledge

NIST Atomic Spectra Database (ASD)

Mg

NASA/Observatories

Data

Information

CODATA Fundamental Physical Constants NIST Standard Reference Database 121

Boltzmann Constant (kB) and Universal Gas Constant (R)

The Boltzmann Constant kB and the Universal Gas Constant R = NA×kB connect Energy with Temperature T

B pV n h

R c

T k T

3 2

Exam ples dilute gas: (1 black body radiation:

pow er ( ) area 60 π

L

CSTL has determined R from the acoustic resonances of an argon-filled spherical cavity with a relative uncertainty of 1.8×10−6 (best in the world)

The Journal of Physical and Chemical Reference Data “print” version of some NIST databases plus much reference data from international committees

• CODATA Recommended Values of the Fundamental Physical Constants

• Atomic Weights of the Elements

• IAPWS Formulation for the Thermodynamic Properties of Water

• Vapor-Liquid Distribution Constants for Gaseous Solutes in Water at High Temp.

• IUPAC-NIST Solubility Data Series (many volumes)

• Recommended Liquid-Liquid Equilibrium Data (many volumes)

• Physical Properties of Ionic Liquids: Database and Evaluation

• JANAF Thermochemical Tables

• IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals

• Enthalpies of Sublimation of Organic Compounds, 1910-2001

• Heat Capacity of Liquids: Critical Review and Recommendations (many articles)

• IUPAC Evaluated Kinetic Data for Combustion Modeling (many articles)

• IUPAC Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry

• Handbook of Basic Atomic Spectroscopic Data

• Atomic Spectra Data Tables (many volumes)

• Microwave Transition Frequencies for Interstellar Molecules (many articles)

• Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules

Virtually Every Area Virtually Every Application

Industry Academic Research National Laboratories our daily lives

TEMPERATURE

NIST

Reference Data Enabling Measurements

EMF versus Temperature I get everything I need from Omega Engineering Inc.

or, What’s NIST got to do with it? (an Engineer’s question)

International Temperature Scale (ITS-90) NIST Standard Reference Database 60

Fixed Pt T/K Substance State

1 3 to 5 He vapor press

2 13.8033 e-H2 triple pt

3 ~17 e-H2/He vapor press gas thermometry

4 ~20.3 e-H2/He vapor press gas thermometry

5 24.5561 Ne triple pt

6 54.3584 O2 triple pt

7 83.8058 Ar triple pt

8 234.3156 Hg triple pt

9 273.16 H2O triple pt

10 302.9146 Ga melting pt

11 429.7485 In freezing pt

12 505.078 Sn freezing pt

13 692.677 Zn freezing pt

14 933.473 Al freezing pt

15 1234.93 Ag freezing pt

16 1337.33 Au freezing pt

17 1357.77 Cu freezing pt

-1400

-1200

-1000

-800

-600

-400

-200

0.01 0.1 1 10 100

Uncertainty (mK)

Te m pe ra tu re

(K

NIST Standard Reference Database 10 Thermophysical Properties of Water and Steam

•Thermodynamic Properties •Transport Properties •Dielectric Constant, Refractive Index

Implements standards adopted by IAPWS Inter. Assoc. for the Properties of Water & Steam

NIST Standard Reference Database 23

Reference Fluid Thermodynamic and Transport Properties Database

(REFPROP)

•Thermodynamic Properties •Transport Properties

Pure fluids and mixtures Implements standards and best available equations of state (EOS)

• GERG-2004 and AGA-8 standards for natural gas

• REFPROP is a de facto standard in the refrigeration industry

• Also includes water and other industrially important fluids

• Upcoming version will include biofuel constituents

Industrial Process Design Standardized Properties of Industrially Important Fluids

Electric Power and Chemical Process Industries (Steam Tables) Refrigeration Industry Natural Gas Industry

Industrial Gases Cryogenics

Biofuels

International Association for the Properties of Water & Steam (www.iapws.org)

International Institute of Refrigeration (www.iifiir.org)

Calibrations for Research & Industry

NIST

Reference Data Enabling Measurements

Applications Science http://www.iapws.org/ http://www.iifiir.org/

Global Environment Various NIST Data Contributions

Refrigerant Properties

Steam Tables

Power

Ozone-depleting & GHGs

Greenhouse Gases (GHGs)

Temp Measurement & Control

Photochemistry of ODPGs & GHGs

Sensing of ODPGs & GHGs & Pollutants

Climate Change and Carbon Cap & Trading Spectroscopic reference data for remote sensing of greenhouse gases

High-resolution spectral line parameters

• O2, H2O; Greenhouse gases (GHGs)

• uncertainties < 0.5%

HITRAN Database (2008) updated with NIST O2 data

S:N > 6500:1Satellite Measurements of CO2

ASCENDS, 2013-16

AIRS, 2002

http://webbook.nist.gov/chemistry/

Northwest-Infrared vapor phase infrared spectral library http://nwir.pnl.gov

• Absorption coefficients:

intrinsic molecular property

• Directly traceable to:

national primary gas standards

NIST Standard Reference Database 79

Quality-Assured Infrared Absorption Coefficient Data

Global Environment, Health Sciences, and Homeland Security Chemical and Biological Agents; Environmental Regulations

Air Pollutants, Greenhouse Gases, Ozone-Depleting Chemicals

Edgewood Chemical Biological Center (Army) Environmental Protection Agency (EPA) Pacific Northwest Laboratories (DOE)

Orbiting Carbon Observatory (OCO) ASCENDS (Active Sensing CO2 Satellite)

Atmospheric Infrared Sounder (AIRS Satellite) Harvard-Smithsonian Center for Astrophysics

Caltech/JPL (Jet Propulsion Labs) HITRAN database

NASA

NIST

Reference Data Enabling Measurements

NIST Standard Reference Database 133 Gas Phase Chemical Kinetics

Reference Temp [K] A n Ea [kJ] k(298 K)

2001ATK/BAU1-56 200 - 300 6.90E-12 8.31 2.41E-13

1997DEM/SAN1-266 200 - 300 8.70E-12 8.9 2.40E-13

1997ATK/BAU521-1011 240 - 300 7.89E-12 8.56 2.49E-13

1996DON/CLA5821-5838 300 2.54E-13

1994DEM/SAN 200 - 300 8.70E-12 8.9 2.40E-13

1992BAU/COB411-429 250 - 2000 1.06E-12 2 3.62 2.47E-13

1992ATK/BAU1125-1568 240 - 300 7.80E-12 8.48 2.55E-13

1989ATK/BAU881-1097 230 - 300 7.41E-12 8.23 2.67E-13

1986TSA/HAM1087 300 - 2500 5.50E-12 1.04 7.59

1986BAU/BOW465 250 - 1200 2.32E-11 11.14 2.59E-13

1986ATK69 238 - 850 1.22E-12 2 3.69 2.75E-13

1984WAR197C 300 - 2000 9.27E-13 2 2.7

1983COH/WES531 300 - 2000 1.84E-12 1.9 4.74

1972WIL535-573 300 - 2000 1.08E-10 14.97

2004KRA/MIC5643-5648 822 - 1367 1.10E-10 21.09

1998HEA/ANA711-717 298 2.81E-13 2.81E-13

1998DON/AND3121-3126 300 - 390 9.43E-12 8.9

1998CLA/KRO9847-9857 298 2.52E-13 2.52E-13

1998CAV/GLA3767-3773 295 4.2

1996KOF/COH79-87 970 8.39E-12

1996CRO/CAM3601-3606 247 - 303 1.33E-11 9.89 2.46E-13

1996ANC/VAN1009-1016 1530 - 1790 2.92E-10 32.01

1994TAL/MEL973-990 231 - 377 1.03E-11 9.23 2.49E-13

1993SHA/SMI631-638 138 - 298 4.92E-14 6.93 -4.54

http://kinetics.nist.gov/kinetics/Detail?id=2001ATK/BAU1-56:51 http://kinetics.nist.gov/kinetics/Detail?id=1997DEM/SAN1-266:96 http://kinetics.nist.gov/kinetics/Detail?id=1997ATK/BAU521-1011:65 http://kinetics.nist.gov/kinetics/Detail?id=1996DON/CLA5821-5838:1 http://kinetics.nist.gov/kinetics/Detail?id=1994DEM/SAN:97 http://kinetics.nist.gov/kinetics/Detail?id=1992BAU/COB411-429:38 http://kinetics.nist.gov/kinetics/Detail?id=1992ATK/BAU1125-1568:63 http://kinetics.nist.gov/kinetics/Detail?id=1989ATK/BAU881-1097:26 http://kinetics.nist.gov/kinetics/Detail?id=1986TSA/HAM1087:37 http://kinetics.nist.gov/kinetics/Detail?id=1986BAU/BOW465:2 http://kinetics.nist.gov/kinetics/Detail?id=1986ATK69:12 http://kinetics.nist.gov/kinetics/Detail?id=1984WAR197C:20 http://kinetics.nist.gov/kinetics/Detail?id=1983COH/WES531:2 http://kinetics.nist.gov/kinetics/Detail?id=1972WIL535-573:5 http://kinetics.nist.gov/kinetics/Detail?id=2004KRA/MIC5643-5648:2 http://kinetics.nist.gov/kinetics/Detail?id=1998HEA/ANA711-717:6 http://kinetics.nist.gov/kinetics/Detail?id=1998DON/AND3121-3126:8 http://kinetics.nist.gov/kinetics/Detail?id=1998CLA/KRO9847-9857:1 http://kinetics.nist.gov/kinetics/Detail?id=1998CAV/GLA3767-3773:5 http://kinetics.nist.gov/kinetics/Detail?id=1996KOF/COH79-87:1 http://kinetics.nist.gov/kinetics/Detail?id=1996CRO/CAM3601-3606:1 http://kinetics.nist.gov/kinetics/Detail?id=1996ANC/VAN1009-1016:1 http://kinetics.nist.gov/kinetics/Detail?id=1994TAL/MEL973-990:1 http://kinetics.nist.gov/kinetics/Detail?id=1993SHA/SMI631-638:2

Global Environment Air Pollutants, Greenhouse Gases, Ozone-Depleting Chemicals

Atmospheric Modeling

IUPAC Subcommittee for Kinetic, Photochemical, and Heterogeneous Data Evaluation for Atmospheric Chemistry

NASA/JPL Evaluation Panel for Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies

Chemical Kinetics Database

NIST

Reference Data Enabling Measurements

Accurate Photochemical Data for Atmospheric Lifetimes of Halogenated Compounds

Global Warming Potential (GWP) and Ozone Depletion Potential (ODP)

Halogenated hydrocarbons are the most important industrial greenhouse gases (GHGs) whose IR absorption spectra need to be measured.

NIMBUS-4

Spectrum of radiation from Earth

Accurate Photochemical Data for Atmospheric Lifetimes of Halogenated Compounds

Global Warming Potential (GWP) and Ozone Depletion Potential (ODP)

Hydroxy Radical Reaction Rates – Nature’s Vacuum

1000/T, K

2.5 3.0 3.5 4.0 4.5 k , c m 3 m ol ec ul e-1 s-1

6x10-13

7x10-13

8x10-13

9x10-13

10-12

OH + trans-CHF=CH-CF3 wavelength, nm 170 180 190 200 210 220 230 240 250 ab so rp tio n cr os s se ct io n, c m

2 / m ol ec ul e

10-20

10-19

10-18

10-17

CH2=CH-CF2-CF2Br

CH2=CBr-CF2-CF3

CH2=CBr-CF3

CF2=CH-CF3

UV Absorption Spectra

CF3Br

CH3Br

CH3-O-CF2-CF2Br

Photoinduced Chemistry

NIST Mass Spectrometer Database NIST Standard Reference Database 1

NIST/EPA/NIH Mass Spectral Database •World’s most widely used mass spectral reference library •Used by environmental, toxicology, forensic, and biomedical labs •Distributed ($$$) as an option by mass spectrometer manufacturers.

e-(E) Molecules Neutral and Ion Fragments

Ion and Neutral Thermochemistry Ionization Potentials, Appearance Potentials and Heats of Formation

Molecules e-(E)

Neutral and Ion Fragments

NIST MS Search 2.0 – Peptide Version (free)

Distribution of scores Top match

Peptide Match List

Measured Spectrum Selected Unknown

Reference Spectrum with Peptide/Protein Description and Full Source Annotation

Selected Match

Unknown List measured library

Biosciences and Health Improving success rate of discovery experiments in proteomics

Proteome Software Inc

ProteomeCommons (http://www.proteomecommons.org) Global Proteome Machine (http://www.thegpm.org)

PeptideAtlas (http://www.peptideatlas.org)

Johns Hopkins Medical Institutions Vanderbilt School of Medicine

Harvard Medical School

National Cancer Institute (http://proteomics.cancer.gov)

National Center for Biotechnology Information

NIST

Reference Data Enabling Measurements

Applications Science http://www.proteomecommons.org/ http://www.thegpm.org/ http://www.peptideatlas.org/ http://proteomics.cancer.gov/

NIST Chemistry WebBook Convenient, Centralized Source of Physical and Chemical Property Data

NIST Standard Reference Database 69

NIST Chemistry WebBook •Most widely used NIST data product •Used by scientists, engineers, educators, and students

Applications in areas of •Chemical Engineering •Physical Chemistry •Analytical Chemistry •Chemical Informatics

Convenient, Centralized Source of Physical and Chemical Property Data

NIST Standard Reference Database 69

NIST Chemistry WebBook “Chapters”

1. Organic thermochemistry archives

2. Heat capacities & entropies of condensed phase organic compounds

3. Positive and negative ion energetics database

4. Organometallic thermochemistry database

5. JANAF thermochemical tables

6. Chemical structures and properties thermochemical prediction database

7. Constants of diatomic molecules

8. Computed 3-D structures of organic compounds

9. Vibrational & electronic energy levels of small polyatomic transient molecules

10. Gas-phase infrared database

11. UV/Visible spectra database

12. Quantitative infrared database

13. Gas chromatographic retention indices database

14. Thermophysical properties of fluids

Naphthalene Formula: C10H8

Molecular weight: 128.1705 InChI: 1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H CAS Registry Number: 91-20-3 Chemical structure:

Isotopomers: Naphthalene-d8 Other names: Albocarbon; Dezodorator; Moth flakes; Naphthalin; Naphthaline;

Naphthene; Tar camphor; White tar; Camphor tar; Moth balls; Naftalen; NCI- C52904; Mighty 150; Mighty rd1; Napthalene, molten; Rcra waste number

U165; UN 1334; UN 2304

Other data available:

Naphthalene Other data available:

Gas phase thermochemistry data Condensed phase thermochemistry data Phase change data Reaction thermochemistry data Henry's Law data Gas phase ion energetics data Ion clustering data IR Spectrum Mass spectrum (electron ionization) UV/Visible spectrum Gas Chromatography

Data at other public NIST sites:

Computational Chemistry Comparison and Benchmark Database Gas Phase Kinetics Database X-ray Photoelectron Spectroscopy Database, version 3.5 http://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Units=SI&Mask=1#Thermo-Gas http://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Units=SI&Mask=2#Thermo-Condensed http://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Units=SI&Mask=4#Thermo-Phase http://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Units=SI&Mask=8#Thermo-React http://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Units=SI&Mask=10#Solubility http://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Units=SI&Mask=20#Ion-Energetics http://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Units=SI&Mask=40#Ion-Cluster http://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Units=SI&Mask=80#IR-Spec http://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Units=SI&Mask=200#Mass-Spec http://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Units=SI&Mask=400#UV-Vis-Spec http://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Units=SI&Mask=2000#Gas-Chrom http://cccbdb.nist.gov/alldata2.asp?casno=91203 http://kinetics.nist.gov/kinetics/rpSearch?cas=91203 http://srdata.nist.gov/xps/query_chem_name_detail.aspx?ID_NO=2432

Thermodynamics Research Center (TRC)

AspenTech

(USA)

Virtual Materials Group (Canada)

Nat’l Engineering Lab (UK)

Fiz Chemie (Germany)

Applications UsersProducts

J. Chem. Eng. Data

(ACS)

J. Chem. Thermodyn.

(Elsevier)

Fluid Phase Equilib.

(Elsevier)

Int. J. Thermophys.

(Springer)

Thermochimica Acta (Elsevier)

Measurements

Experimentalists Industrial Engineers

NIST Guided Data Capture (GDC)

Industry: DIPPR

IUPAC

Committee on Printed & Electronic Publication (CPEP)

International Association of Chemical Thermodynamics (IACT)

WEB

NIST

ThermoML

Archive

“Reader” Software

NIST Standard Reference Databases 4, 88, 103, S3

NIST Thermodynamics Research Center

• TRC Ideal Gas Database

• TRC Web Thermo Tables

• Thermophysical Properties of Hydrocarbon Mixtures Database

• ThermoData Engine (TDE) for Pure Mixtures

• ThermoData Engine (TDE) for Binary Compounds

• Thermodynamics Markup Language (ThermoML)

• TRC Guided Data Capture (GDC)

• Used by scientists, engineers, educators, and students

Applications in areas of •Chemical Engineering •Physical Chemistry

Many Sectors Many Applications

Industry

Education

Academic Research

National Laboratories

NIST

Reference Data Enabling Measurements