In the past ninety years we have successfully made chemical agents more lethal, harder to destroy, and easier to obtain and use. Today, thousands of toxic chemicals, not including biological and biochemical materials, have the potential to be used as weapons of mass destruction and terror. Our ability to detect, identify, attribute, and defeat these threat agents is predicated on analyses that can rapidly and precisely provide forensic data about an actual or suspected use. Mitigation of these expanding national and global security threats requires new analytical tools to identify and track these threat agents. Nuclear magnetic resonance and mass spectroscopy have been used for this purpose, but both techniques are currently difficult to employ in the field and have sample dependent sensitivity issues. While detection and identification measurements do not require the same level of forensic measurement fidelity as attribution data, ideally it would be optimal to have one fieldable measurement system that would be able to acquire all requisite data and perform analyses in real time to conclusively identify a suspected “unknown” threat agent as well as provide forensic attribution data. This “holy grail” has not yet been realized but recent developments in Site-Specific Natural Abundance Isotope Fractionation (SNIF) Nuclear Magnetic Resonance (SNIF-NMR) and Ultra-Low Magnetic Field (ULMF) Dynamic Nuclear Polarization (DNP) enhanced J-Coupling NMR Spectroscopy (ULF-DNP-JCS) may be the next generation analytical tools that will perform these necessary functions in the field. The first part of the talk will describe our efforts to use SNIF-NMR as a quantitative tool to utilize natural abundance stable isotope ratios (e.g.13C/12C, 2H/1H, etc.) at each accessible carbon (site-specific) in a chemical threat agent and relate the site-specific information to precursor chemicals and reagents. The second part of the talk will describe our efforts to develop ULF-DNP-JCS NMR as a new, fieldable technique to identify chemical structure of an unknown compound. J-coupling signature detection at ultra-low magnetic fields using earth’s magnetic field or a low magnetic field electromagnet is amenable for developing a portable system for the identification of Chemical Warfare Agents (CWAs), precursors, and related compounds (LA-UR-16-23794)

Signatures for detection and attribution of chemical agents and emerging threats using position specific isotope analysis (SNIF-NMR) and multi-modal NMR at Ultra-Low Magnetic Field Strengths (ULMF)

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.