Porous materials are employed in many applications, such as gas storage, 1 separations, 2 catalysis, 3,4 and sensing. For many years, the porous materials research and development community was dominated by activated carbons and zeolites, but over the last two decades the field has expanded grown enormously thanks to the discovery of porous metal-organic frameworks (MOFs), and covalent organic frameworks (COFs). In this work, we are interested in the gas adsorption properties of MOFs: crystalline frameworks constructed from metal nodes and organic linkers. At present, crystal structures for over 10 000 different porous MOFs have been reported in the Cambridge Structural Database (CSD), and many computational studies have performed molecular simulations to predict the gas adsorption properties of these materials starting from the reported crystal structure. The NIST/ARPA-E Database of Novel and Emerging Adsorbent Materials (NIST-ISODB), on the other hand, is the world's largest public collection of experimental gas adsorption isotherms. Its over 30 000 isotherms cover a wide range of adsorbent materials including not only MOFs, COFs, and zeolites, but also activated carbons and amorphous porous polymers, thus making it a treasure trove for data-driven analysis. The database also holds great potential for the integration of data-driven approaches with physics-based models -if a link between an adsorption isotherm in the NIST-ISODB and the crystal structure of the corresponding MOF in the CSD can be established. For example, in 2017, Sholl et al. investigated differences between independent measurements of CO 2 isotherms on the same MOFs, providing guidelines on how to identify confidence thresholds, assigning ratings for consistency and reproducibility, and comparing the experimental data to simulated CO 2 isotherms. The study was limited to materials for which adsorption measurements had been independently repeated by several groups : 27 MOFs with two or more independently measured CO 2 isotherms (211 isotherms in total). For a few tens of MOFs, the link between the adsorbent in the NIST-ISODB and the crystal structure in the CSD could therefore be established manually, for example by relying on the conventional names of the MOFs or on the CSD reference codes reported in the publications.