(645j) Designing Highly-Selective Sorbents for Diagnosing Respiratory Disease Via Breath Analysis

There are numerous volatile organic compounds (VOCs) present in exhaled human breath. Pathogens and disease states produce unique profiles of some of these VOCs, providing a unique chemical fingerprint that has the potential to be used as a diagnostic. However, detecting these specific molecules in a complex mixture of air, water, CO₂, and other non-marker VOCs is a significant challenge. Metal-organic frameworks (MOFs) are porous crystalline materials consisting of inorganic nodes connected via organic linkers. MOFs offer a variety of pore sizes, pore shapes, and chemical properties, implying that they can be tailored to specific adsorption applications. We use molecular simulation and high-throughput screening to design or choose sorbents tailored to adsorb specific target VOCs with high selectivity over competing molecules (e.g. water, CO₂). We have identified and synthesized several promising MOFs with high selectivity for VOCs -- known to be indicators for COVID-19 -- and validated their adsorption capacity. We will also discuss how arrays of highly selective sorbents can be used as a diagnostic tool for disease by detecting specific profiles of VOCs .

This work was funded by the LDRD program at Sandia National Laboratories, a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under Contract No. DE- NA0003525