Data Mining for Binary Separation Materials in Published Adsorption Isotherms

The scientific literature is replete with data describing novel porous structures, making the selection of an adsorbent for storage and separation applications a difficult task, and often leading to overlooked materials. In this study, we use a high-throughput methodology to process a dataset of 32 000 adsorption isotherms from the NIST adsorption database (ISODB) and generate key performance indicators applicable to binary separation on 4400 hosts and 49 guests, with the aim of simplifying the aforementioned choice. The procedure is validated against an internal dataset to gauge the suitability of the derived indicators. The results are then collated in a powerful online dashboard, which can be used to explore material–adsorbate pairs. Finally, we use this toolchain to scrutinize several challenging and industrially relevant case studies and highlight materials that may be promising for further analysis.