NIST Chemistry WebBook

NIST Chemistry WebBook
Name	NIST Chemistry WebBook
Developer	National Institute of Standards and Technology
Initial release	1990s
Website	National Institute of Standards and Technology

Contents

NIST Chemistry WebBook is an online resource providing thermochemical, thermophysical, and spectral data for chemical substances maintained by the National Institute of Standards and Technology. It aggregates experimental and evaluated values useful to researchers, engineers, and educators associated with institutions such as Massachusetts Institute of Technology, California Institute of Technology, Harvard University, Stanford University, and University of Cambridge. The project serves users from agencies like the National Aeronautics and Space Administration, United States Department of Energy, European Space Agency, Food and Drug Administration, and corporations including BASF, Dow Chemical Company, DuPont, and Shell plc.

Overview

The database presents compiled entries for organic and inorganic compounds that include thermochemical and spectral properties, curated by staff at the National Institute of Standards and Technology in collaboration with contributors from American Chemical Society-affiliated laboratories, researchers from Princeton University, Columbia University, University of California, Berkeley, and standards bodies such as the International Organization for Standardization and the International Union of Pure and Applied Chemistry. It supports multidisciplinary work connected to projects at the Jet Propulsion Laboratory, Los Alamos National Laboratory, Lawrence Berkeley National Laboratory, and industrial research centers like IBM Research and Siemens. The interface is widely cited in publications from journals including Journal of Chemical Physics, Analytical Chemistry, Nature Chemistry, and Physical Review Letters.

Entries include thermochemical properties (enthalpies of formation, heat capacities), thermophysical measurements (viscosity, thermal conductivity), and spectroscopic data (IR, UV/Vis, mass spectra) referenced to standards from organizations such as International Union of Pure and Applied Chemistry, Committee on Data for Science and Technology, and laboratory compilations from National Physical Laboratory (UK). The resource catalogs CAS Registry-like identifiers used by Chemical Abstracts Service, structural descriptors referenced by databases at PubChem, and spectral libraries employed by European Bioinformatics Institute and Protein Data Bank workflows. Users can find information relevant to projects at CERN, Max Planck Society institutes, and environmental assessments from United Nations Environment Programme or World Health Organization studies.

Data are drawn from peer-reviewed literature, handbooks such as the CRC Handbook of Chemistry and Physics, and evaluated compilations produced by experts affiliated with American Institute of Physics, Royal Society of Chemistry, and national laboratories including Sandia National Laboratories and Oak Ridge National Laboratory. Quality assurance practices reflect guidelines developed by National Academies of Sciences, Engineering, and Medicine panels and interlaboratory comparisons coordinated with organizations like International Energy Agency and Organisation for Economic Co-operation and Development. Curators document provenance linking to work from researchers at Yale University, University of Chicago, Johns Hopkins University, and standards committees of American Society for Testing and Materials.

The WebBook provides web-based search by name, formula, CAS number and DOI, integrating with identifiers used at CrossRef, Scopus, Web of Science, and metadata practices endorsed by Digital Object Identifier registries. Tools support export formats compatible with software from PerkinElmer, Agilent Technologies, Bruker Corporation, and cheminformatics platforms developed at OpenEye Scientific Software and ChemAxon. The interface is used alongside repositories such as Zenodo, Figshare, Dryad (repository), and curation services from ORCID to facilitate reproducible workflows in collaborations with groups at Imperial College London and ETH Zurich.

Practitioners apply the data to computational chemistry validation in studies at Argonne National Laboratory and Brookhaven National Laboratory, process design at ExxonMobil Research and Engineering Company, and safety assessments for agencies like the Occupational Safety and Health Administration and Environmental Protection Agency. Spectroscopists in academic labs at University of Oxford and University of Tokyo use the spectral libraries for compound identification in tandem with instruments from Thermo Fisher Scientific and Shimadzu Corporation. The resource supports education in courses at Massachusetts Institute of Technology, University of California, Los Angeles, and Brown University and underpins standards referenced in patents filed with offices such as the United States Patent and Trademark Office and the European Patent Office.

Development began in the 1990s at the National Institute of Standards and Technology with contributions from advisory panels including researchers from Brookhaven National Laboratory, Argonne National Laboratory, and academia such as Cornell University and University of Michigan. Over successive iterations it incorporated data formats and interoperability standards influenced by initiatives from World Wide Web Consortium, metadata recommendations from National Information Standards Organization, and collaborative projects with Library of Congress digital programs. Major enhancements paralleled computational chemistry advances at institutions like Los Alamos National Laboratory and Sandia National Laboratories and community-driven data standards advanced by RDA (Research Data Alliance) and the Open Researcher and Contributor ID initiative.

Category:Databases in chemistry