Chemical and Biochemical Reference Data Division Overview

About the Chemical and Biochemical Reference Data Division

Mission

As part of the Chemical Science and Technology Laboratory at NIST, the Chemical and Biochemical Reference Data Division performs experimental, theoretical, and computational research on the identity and reactivity of chemical species (including small molecules, aerosols, proteins, nanoparticles and biomolecules), emphasizing data, information and protocols for the identification of chemical and biochemical species; validation, implementation and innovation of computational chemistry tools and techniques; experimental, theoretical, and computational studies of the thermochemistry, kinetics and mechanisms of chemical reactions in the gas and liquid phases and at interfaces; develops, maintains, and uses state-of-the-art apparatus to measure thermochemical, kinetic, and mass spectral properties and to detect and characterize reactive intermediates; compiles, evaluates, and correlates thermochemical and kinetic data; develops and evaluates state-of-the-art theories, models, estimation methods, and computational schemes for chemical data; develops, disseminates , and maintains electronic databases and software for important substances and processes; and provides Standard Reference Data, Standard Reference Materials, calibrations, and advisory services to U.S. industry, other government agencies, and scientific organizations to assist in the solution of problems of national importance.

The Division is organized into three groups with focused technical expertise and research programs that align with CSTL and NIST mission and that provide technical support to Other Agency programs. The Division is composed of 34 staff members (31 technical staff and 3 office support staff) and a significant number of postdoctoral associates and guest researchers. The Division also has two NIST Fellows and one Scientist Emeritus.

- Chemical Reference Data Group -

• Compiles, evaluates, correlates and measures Standard Reference Data and develops and disseminates associated electronic databases and associated analysis software for:
• • Thermochemical properties of industrially and environmentally important chemicals, including reactive intermediates such as free radicals and positive and negative ions.
  • Electron ionization mass spectra and associated retention properties for chemical Identification by gas chromatography.
  • Tandem mass spectra in electrospray.
  • MALDI mass spectrometry especially for biological applications in proteomics and metabolomics.
• Develops and evaluates new structure-based estimation methods and reference data quality control methods for chemical reference data.

- Computational Chemistry Group -

• Develops, validates and applies computational chemistry methods for estimating and predicting the chemical and physical properties of molecules.
• Evaluates new theories, models, estimation methods, and computational techniques for the study of physical-chemical properties of molecules, including thermochemistry, kinetics, reaction mechanisms as well as electrical, magnetic and optical properties of materials.
• Compiles and disseminates comparisons of computational predictions with experimental measurements to provide a framework upon which to establish the accuracy and precision of computational methods.
• Develops resources to provide guidance to researchers in industry, academia and national laboratories in the use of computational chemistry methods.

- Combustion and Kinetics Group -

• Performs systematic assessment and validation of chemical kinetics information available in the open literature.
• Plays an active role in national and international organizations for the preparation of databases for simulations in relevant areas.
• Carries out simulations and experimental studies on global and molecular phenomenon using fundamental data.
• Develops and uses state-of-the-art measurement techniques as well as theoretical calculations to determine:
• • The rate constants, mechanisms, and transport properties of chemical reactions in the gas and liquid phases and at surfaces, with emphasis on species important to the climate and environmental sciences, the chemical and related industries, and relevant to processes such as combustion, alternative fuels, plasma chemistry, and environmental chemistry.
  • The properties of individual molecules and the characterization of the potential energy surfaces of reactions of materials undergoing chemical change with the focus on their use in simulations of global phenomena.
  • The thermochemical and thermal properties of industrially and environmentally important chemical species
• Develops advanced measurement methodologies for detecting and characterizing a wide range of reactive intermediates.
• Certifies Standard Reference Materials for thermochemical properties of importance to industry and science.

Core Expertise

The Chemical and Biochemical Reference Data Division has a broad range of technical capabilities that cover several of the NIST program areas including: Biosciences & Health, Chemistry, Energy, Environment, Nanotechnology, Public Safety and Security, and Standards. These capabilities are built upon our expertise in:

• Data evaluation and dissemination.
• Measurement and determination of thermochemistry, mechanisms, rate constants, and transport properties of chemical reactions.
• Identification of chemical properties of molecular species.
• Development, implementation and validation of computational chemistry tool for the computation of chemical properties and reaction rate constants.
• Computation and measurement of physical and chemical properties of nanomaterials.
• Measurement of photochemical properties of greenhouse gases for global warming potential estimation.
• Mass spectral databases for chemistry and proteomics.

Key Interactions

• The National Institutes of Health & The National Cancer Institute
• Air Force Office of Scientific Research and Department of Defense
• Basic Energy Sciences, Department of Energy
• Cornell University
• Princeton University
• Process Informatics Model (PRIME)
• Fuel Properties and Combustion Kinetics Panel in the Joint Army Navy NASA Air Force (JANNAF) Combustion Subcommittee
• American Institute of Physics (AIP)
• National Science Digital Library (NSDL) and International Council for Science Committee on Data and Technology (CODATA)
• National Academies of Science (NAS)
• John Wiley and Sons
• NASA Panel for Data Evaluation
• U.S. Climate Change Science Program (CCSP), Atmospheric Composition Interagency Working Group (ACIWG)
• NATO Science Programme, Cooperative Science and Technology Sub-Programme

Future Directions and Plans

Future growth for the Chemical and Biochemical Reference Data Division is anticipated in the NIST program areas associated with Energy, Bioscience and Health, Environment, and Nanotechnology.

• Energy: Scientists in the Division will continue their efforts to develop fundamentally based combustion kinetics databases through experiments and theory for the simulation of combustion phenomena. The emphasis is on the fundamental interactions and is especially important for the development of databases for the combustion of real fuel mixtures since mixing rules become transparent. We are in the process of assessing the feasibility of relocating the activities of PRIME into NIST as part of the process of centralizing data efforts contributing to simulations in the U.S. and thus providing a central clearing house of information for such efforts. We will continue to seek funding to carry out work on the Film Boiling Reactor (FIBOR) since it can provide drastic simplifications for the processing of heavy organics; “refinery on a tube”.
  
• Bioscience and Health: The Chemical and Biochemical Reference Data Division will expand its program for the analysis of complex, practical reference standards containing thousands of components observed by LC-MS in biological samples. This will involve studies of reproducibility, development of data analysis methods, and creation of reference spectral libraries for use with the reference standards.
  
• Chemistry: Future work will focus on alternative fuels and their breakdown products. Specific compounds of interest will involve oxygenated compounds and relevant radicals. A special class of reactions are the peroxy radicals formed as a result of addition of oxygen to radicals leading to chemically activated decompositions. This is the process that actually occurs is combustion but has never been properly treated. We would like to build another single pulse shock tube devoted exclusively to studies on PAH/SOOT formation. Recent results suggest that a fresh approach with emphasis on larger ring, up to 4 or 5 rings will yield extremely important information on a neglected area on their mechanism of formation.
  
• Environment: NASA Data Panel - data evaluation for Evaluation Number 16 and coming Scientific Assessment of Ozone Depletion: 2010. The Division is responsible for providing data on OH and Cl rate constants. High accuracy photochemical data for potential halogenated atmospheric pollutants of industrial origin (OH reactivity, IR and UV absorption spectra) as required by Industry or other Agencies. Relative reaction rate measurements and the reaction products analysis - We continue our efforts to expand our research using the stirred flow-plug flow reactor facility built in cooperation with BFRL. This unique facility has the capability of differentiating between various types of particulates and hence offers NIST the capability of producing a whole range standard of particulate samples. This can be a very important advance since there is no reason to think that particulates are only differentiated by size. Given that the FIBOR has unique capabilities for the destruction of hazardous wastes we are seeking funding from the ARO for this application in cooperation with Cornell University.
  
• Standards:
• • Extension of Mass Spectral Libraries - Reference spectra for commonly occurring background, contaminant, and biological species will be acquired to serve as a general purpose library for LC-MS/MS . For GC/MS, compounds commonly reported by their retention time in GC, but not having spectra in the NIST library, will be sought, and when possible synthesized, so that their spectra can be acquired by mass spectrometry. Our newly created reference library for GC retention data will be employed for this purpose.
  • Work with the American Institute of Physics (AIP) to expand the utility of full text online journals focusing on the following activities:
    * Expansion of AIP’s PACS (Physics and Astronomy Classification System) codes in the areas of thermochemistry, kinetics, and molecular spectroscopy.
    * Develop semi-automated classification methodology based on abstracts, keywords, and citations.
    * Develop methodology including lightweight XML markup for logical tagging of tabular data.
    * Develop workflow, procedures, and methodology for semi-automatic collection of tabular data with NIST/IUPAC Solubility Series publication as prototype, with plans for extension to physical chemistry articles in the Journal of Chemical Physics.

• Nanotechnology: The Division will expand its metrology programs aimed at the characterization of physical and chemical properties of metallic nanoparticles. This effort entails an integrated approach involving state-of-the-art mass-spectrometric measurements and theoretical calculations based on reliable and efficient computational chemistry methods.