NIST provides data resources related to adsorption of both gases and liquids on solid adsorbents through the NIST Data Resources for Adsorption Science and Technology data portal (link: https://adsorption.nist.gov). The two main resources are the NIST/ARPA-e Database of Novel and Emerging Adsorbent Materials, a database of adsorption isotherms and journal articles related to adsorption, and the NIST Registry of Adsorbent Materials, an index of adsorbent materials that provides unique identifiers for adsorbents and cross references external resources for those materials. NIST Data Resources for Adsorption Science and Technology works in close cooperation with the NIST Facility for Adsorbent Characterization and Testing.
A centralized resource for the scientific community to find and compare single- and multi-component adsorption isotherms reported in the literature. The database sorts data according to adsorbent material, adsorbate species, thermodynamic conditions, and measurement type. Isotherms in the database are from three sources:
All isotherms in the database must be traceable to peer-reviewed source articles available through the DOI system. Isotherms extracted from published articles are fractionally audited during the data collection process and a user feedback mechanism in the database frontend allows end users to report necessary corrections to NIST staff.
The database frontend application includes various tools for online analysis and comparison, including a plotting tool (available for multiple isotherms when units are compatible) and isotherm fitting functions. The database webpages also link to other software designed to interact with the database's contents, such as an Ideal Adsorbed Solution Theory solver and Plug-flow Reactor breakthrough model.
As of December 1, 2023, the database contains 37703 isotherms, covering 8265 adsorbent materials and 449 adsorbate species from 4367 source articles. Approximately 8 % of the isotherms are from multicomponent measurements.
The primary intention of NIST Registry of Adsorbent Materials is to provide a unique identifier for an adsorbent material, to eliminate ambiguity in material identification that follows from lack of consistency in published material. (For example, the CuBTC material is identified as HKUST-1, Cu3(BTC)2, MOF-199, C300, among other names in literature articles.) When possible, the registry also associates the chemical formula with the unique identifier. The NIST adsorbent registry provides unique material identifiers to the isotherm database.
The secondary purpose of the registry is to link materials to external resources, including:
The registry includes a user feedback system that allows users to submit new materials, provide corrections to existing materials, merge materials, and link to external resources. User feedback is critically evaluated by NIST staff before records in the registry are revised.
The data contents of the isotherm database and materials registry are available through "application programming interfaces" (APIs) in addition to the web-based frontend applications:
Isotherm Database: https://adsorption.nist.gov/isodb/index.php#apis
Materials Registry https://adsorption.nist.gov/matdb/index.php#apis
The APIs serve data in JSON, XML, and CSV format through appropriately formatted HTML instructions. The links above provide example API calls to access the data contents.