Chemical Spectroscopy Reference Libraries New
NIST expansion of molecular identification databases for research and forensic applications
What is the NIST Chemistry WebBook and what standard reference database number is it assigned?
The NIST Chemistry WebBook is a comprehensive online chemical data resource maintained by the National Institute of Standards and Technology, officially designated as Standard Reference Database Number 69. It provides thermochemical, spectroscopic, and physical property data for a wide range of chemical compounds.
"NIST Chemistry WebBook NIST Standard Reference Database SRD Number 69"
What is the NIST Chemistry WebBook and what standard reference database number is it assigned?
Who are the key scientists responsible for compiling neutral thermochemical data in the NIST Chemistry WebBook?
The neutral thermochemical data in the NIST Chemistry WebBook was compiled by a dedicated team of scientists including Hussein Y. Afeefy, Joel F. Liebman, Stephen E. Stein, and Donald R. Burgess Jr. Their contributions form a foundational part of this widely used reference library.
"Neutral Thermochemical data compiled by Hussein Y. Afeefy , Joel F. Liebman , Stephen E. Stein , Donald R. Burgess, Jr."
Who are the key scientists responsible for compiling neutral thermochemical data in the NIST Chemistry WebBook?
What types of vibrational and energy level data does the NIST Chemistry WebBook include, and who compiled them?
The NIST Chemistry WebBook includes both vibrational and electronic energy level data compiled by Marilyn E. Jacox, as well as vibrational frequency data compiled by Takehiko Shimanouchi. These datasets are essential references for spectroscopic identification and characterization of chemical compounds.
"Vibrational and Electronic Energy Level data compiled by Marilyn E. Jacox Vibrational Frequency data compiled by Takehiko Shimanouchi"
What types of vibrational and energy level data does the NIST Chemistry WebBook include, and who compiled them?
What ionization energetics data is available in the NIST Chemistry WebBook and who evaluated it?
The NIST Chemistry WebBook contains Ionization Energetics data, including ionization energies and appearance energies, compiled by Sharon G. Lias and a large team of contributors. Ionization energy data was specifically evaluated by Sharon G. Lias, making it a reliable authoritative reference for mass spectrometry and related fields.
"Ionization Energetics (IE, AE) data compiled by Sharon G. Lias , Henry M. Rosenstock , Keith Draxl , Bruce W. Steiner , John T. Herron , John L. Holmes , Rhoda D. Levin , Joel F. Liebman , Sherif A. Kafafi Ionization Energy data evaluated by Sharon G. Lias"
What ionization energetics data is available in the NIST Chemistry WebBook and who evaluated it?
Who compiled and evaluated the proton affinity data available in the NIST Chemistry WebBook?
Proton affinity data in the NIST Chemistry WebBook was compiled and evaluated by Edward P. Hunter and Sharon G. Lias. This data is critical for understanding gas-phase ion chemistry and is widely referenced in chemical spectroscopy and mass spectrometry research.
"Proton Affinity data compiled and evaluated by Edward P. Hunter , Sharon G. Lias"
Who compiled and evaluated the proton affinity data available in the NIST Chemistry WebBook?
What reference data on diatomic molecules is available in the NIST Chemistry WebBook?
The NIST Chemistry WebBook includes constants of diatomic molecules compiled by Klaus P. Huber and Gerhard H. Herzberg, with data prepared by Jean W. Gallagher and Russell D. Johnson III. This dataset is a key spectroscopic reference for researchers studying molecular structure and transitions.
"Constants of Diatomic Molecules compiled by Klaus P. Huber , Gerhard H. Herzberg (data prepared by Jean W. Gallagher , Russell D. Johnson, III )"
What reference data on diatomic molecules is available in the NIST Chemistry WebBook?
What is the SDBS and who organizes and maintains it?
The Spectral Database for Organic Compounds (SDBS) is a free online spectroscopic reference library organized and maintained by the National Institute of Advanced Industrial Science and Technology (AIST) in Japan. It provides access to multiple types of spectra for organic compounds.
"This is a free site organized by National Institute of Advanced Industrial Science and Technology (AIST), Japan."
What is the SDBS and who organizes and maintains it?
What types of spectral data does the SDBS database provide for organic compounds?
The SDBS database provides multiple types of spectral data for organic compounds, including NMR, mass spectrometry (MS), electron spin resonance (ESR), infrared (IR), and Raman spectra. This multi-technique coverage makes it a comprehensive reference library for chemical identification and analysis.
"NMR: T.Yamazaki, M.Nabeshima, T.Saito, T.Yamaji, K.Hayamizu, M.Yanagisawa and O.Yamamoto MS: S.Matsuyama, C.Ono and N.Wasada ESR: K.Someno IR: S.Matsuyama, Y.Takizawa, S.Kinugasa, K.Tanabe and T.Tamura Raman: K.Tanabe and J.Hiraishi"
What types of spectral data does the SDBS database provide for organic compounds?
Who are the key contributors responsible for the Raman and IR spectral data in the SDBS database?
The IR spectral data in SDBS was contributed by S. Matsuyama, Y. Takizawa, S. Kinugasa, K. Tanabe, and T. Tamura, while Raman spectral data was contributed by K. Tanabe and J. Hiraishi. These researchers compiled the spectral reference data under the governance of AIST, Japan.
"IR: S.Matsuyama, Y.Takizawa, S.Kinugasa, K.Tanabe and T.Tamura Raman: K.Tanabe and J.Hiraishi"
Who are the key contributors responsible for the Raman and IR spectral data in the SDBS database?
What is the EPA CompTox Chemicals Dashboard and what types of chemical information does it integrate?
The EPA CompTox Chemicals Dashboard is an online tool developed by EPA researchers that integrates a broad range of chemical information, including physicochemical properties, environmental fate and transport, exposure, usage, in vivo toxicity, and in vitro bioassay data, to support regulatory and scientific decision-making.
"EPA researchers are integrating available chemical information including physicochemical properties, environmental fate and transport, exposure, usage, in vivo toxicity, and in vitro bioassay into an online tool called the Computational Toxicology (CompTox) Chemicals Dashboard"
What is the EPA CompTox Chemicals Dashboard and what types of chemical information does it integrate?
Which types of agencies and organizations use the EPA CompTox Chemicals Dashboard to support chemical decision-making?
The CompTox Chemicals Dashboard supports decision-making by a wide range of organizations, including EPA itself, other federal agencies, state environmental and health agencies, international governmental agencies, and industry. These decisions relate to protecting public health and the environment from unintended chemical consequences.
"Decisions about chemicals are also made by other Federal Agencies, State Environmental and Health Agencies, International Governmental Agencies and Industry."
Which types of agencies and organizations use the EPA CompTox Chemicals Dashboard to support chemical decision-making?
What is the NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB) and what is its database number?
The NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB) is Standard Reference Database 101, maintained by NIST. It provides a large collection of experimental and calculated thermochemical and spectroscopic data for gas-phase atoms and small molecules for benchmarking computational chemistry methods.
"Computational Chemistry Comparison and Benchmark Data Base Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology"
What is the NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB) and what is its database number?
What kinds of vibrational frequency data can researchers access through the NIST CCCBDB?
The NIST CCCBDB provides both experimental and calculated vibrational frequency data. It also includes scale factors for adjusting calculated frequencies, making it especially useful for researchers comparing computational predictions against experimental spectroscopic measurements in chemical reference work.
"Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors"
What kinds of vibrational frequency data can researchers access through the NIST CCCBDB?
What molecular geometry and structural data does the NIST CCCBDB offer for chemical spectroscopy reference?
The NIST CCCBDB offers extensive molecular geometry data, including experimental and calculated geometries, rotational constants, moments of inertia, bond lengths, bond angles, and point group information. These structural parameters are foundational for interpreting and cross-referencing spectroscopic data.
"Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia"
What molecular geometry and structural data does the NIST CCCBDB offer for chemical spectroscopy reference?
What types of ion energy data are available in the NIST CCCBDB for spectroscopic reference?
The NIST CCCBDB includes calculated and comparative data for ionization energies, electron affinities, and proton affinities for a wide range of ions. These energy parameters are essential for mass spectrometry and photoelectron spectroscopy reference libraries and benchmarking studies.
"Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity"
What types of ion energy data are available in the NIST CCCBDB for spectroscopic reference?
What is the HITRAN database and what fundamental physical constants does it use in its spectral line parameters?
HITRAN (High-Resolution Transmission Molecular Absorption Database) is a spectroscopic reference database that defines line-by-line parameters for atmospheric molecular absorption. It uses fundamental constants including Planck's constant, the speed of light, and the Boltzmann constant expressed in CGS units for historical compatibility with radiative-transfer codes.
"In the following discussion, h (erg·s), c (cm/s), and k (erg·K) are the Planck constant, speed of light, and Boltzmann constant, respectively and c2 ≡ hc/k the second radiation constant."
What is the HITRAN database and what fundamental physical constants does it use in its spectral line parameters?
Why does HITRAN use CGS units rather than SI units for its spectroscopic line parameters?
HITRAN uses CGS units rather than SI units for historical reasons and because they provide ease of use as input to most radiative-transfer codes. This convention has been maintained across successive editions of the database to ensure backward compatibility for atmospheric and astrophysical modeling applications.
"Note that the units in HITRAN are not SI, but are usually cgs for historical reasons as well as ease of use as input to most radiative-transfer codes."
Why does HITRAN use CGS units rather than SI units for its spectroscopic line parameters?
What format have HITRAN spectroscopic line parameters been provided in since the HITRAN2004 edition?
Since the HITRAN2004 edition, spectroscopic line parameters have been provided in 160-character ASCII files with a standardized format. This consistent file structure supports the use of HITRAN data in a wide range of radiative-transfer and atmospheric modeling software tools.
"HITRAN2004 to HITRAN2012 parameters provided in 160-character ".par" files in order of thei"
What format have HITRAN spectroscopic line parameters been provided in since the HITRAN2004 edition?
How does HITRAN represent pressure shift effects in its spectroscopic line transition parameters?
HITRAN represents pressure shift in its spectral line parameters using the symbol delta, where a transition at zero pressure with a negative pressure shift is depicted schematically. The database assumes a Lorentzian profile for these line transitions, reflecting standard physical models used in atmospheric spectroscopy.
"The dotted line refers to a transition at zero pressure with a negative pressure shift, δ). The Lorentzian profile is assumed in this figure."
How does HITRAN represent pressure shift effects in its spectroscopic line transition parameters?
Who compiled the organometallic thermochemical data available in the NIST Chemistry WebBook?
Organometallic thermochemical data in the NIST Chemistry WebBook was compiled by José A. Martinho Simões. This specialized dataset supports spectroscopic and thermodynamic research involving metal-organic compounds, which are important in catalysis, materials science, and coordination chemistry.
"Organometallic Thermochemical data compiled by José A. Martinho Simões"
Who compiled the organometallic thermochemical data available in the NIST Chemistry WebBook?