Search NASA⌕ Search

SEARCH · Search NASA

Results for “chemical detection”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Detection and imaging of chemicals and hidden explosives using terahertz time-domain spectroscopy and deep learning

Detecting concealed chemicals and explosives remains a critical challenge in global security. Terahertz time-domain spectroscopy (THz-TDS) offers a promising non-invasive and stand-off detection technique owing to its ability to penetrate optically opaque materials without causing ionization damage. While many chemicals exhibit distinct spectral features in the terahertz range, conventional terahertz-based detection methods often struggle in real-world environments, where variations in sample geometry, thickness, and packaging can lead to inconsistent spectral responses. In this study, we present a chemical imaging system that integrates THz-TDS with deep learning to enable accurate pixel-level identification and classification of different explosives. Operating in reflection mode and enhanced with plasmonic nanoantenna arrays, our THz-TDS system achieves a peak dynamic range of 96 dB and a detection bandwidth of 4.5 THz, supporting practical, stand-off operation. By analyzing individual time-domain pulses with deep neural networks, the system exhibits strong resilience to environmental variations and sample inconsistencies. Blind testing across eight chemicals—including pharmaceutical excipients and explosive compounds—resulted in an average classification accuracy of 99.42% at the pixel level. Notably, the system maintained an average accuracy of 88.83% when detecting explosives concealed under opaque paper coverings, demonstrating its robust generalization capability. These results highlight the potential of combining advanced terahertz spectroscopy with neural networks for highly sensitive and specific chemical and explosive detection in diverse and operationally relevant scenarios.

Imaging and sensing↗
DOE OSTI2023

13 C Radiofrequency Amplification by Stimulated Emission of Radiation Threshold Sensing of Chemical Reactions

Conventional nuclear magnetic resonance (NMR) enables detection of chemicals and their transformations by exciting nuclear spin ensembles with a radio-frequency pulse followed by detection of the precessing spins at their characteristic frequencies. The detected frequencies report on chemical reactions in real time and the signal amplitudes scale with concentrations of products and reactants. Here, we employ Radiofrequency Amplification by Stimulated Emission of Radiation (RASER), a quantum phenomenon producing coherent emission of 13 C signals, to detect chemical transformations. The 13 C signals are emitted by the negatively hyperpolarized biomolecules without external radio frequency pulses and without any background signal from other, nonhyperpolarized spins in the ensemble. Here, we studied the hydrolysis of hyperpolarized ethyl-[1- 13 C]acetate to hyperpolarized [1- 13 C]acetate, which was analyzed as a model system by conventional NMR and 13 C RASER. The chemical transformation of 13 C RASER-active species leads to complete and abrupt disappearance of reactant signals and delayed, abrupt reappearance of a frequency-shifted RASER signal without destroying 13 C polarization. Further, the experimentally observed “quantum” RASER threshold is supported by simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Standoff Infrared Measurements of Chemical Plume Dynamics in Complex Terrain Using a Combination of Active Swept-ECQCL Laser Spectroscopy with Passive Hyperspectral Imaging

Chemical plume detection and modeling in complex terrain present numerous challenges. We present experimental results from outdoor releases of two chemical tracers (sulfur hexafluoride and Freon-152a) from different locations in mountainous terrain. Chemical plumes were detected using two standoff instruments collocated at a distance of 1.5 km from the plume releases. A passive long-wave infrared hyperspectral imaging system was used to show time- and space-resolved plume transport in regions near the source. An active infrared swept-wavelength external cavity quantum cascade laser system was used in a standoff configuration to measure quantitative chemical column densities with high time resolution and high sensitivity along a single measurement path. Both instruments provided chemical-specific detection of the plumes and provided complementary information over different temporal and spatial scales. The results show highly variable plume propagation dynamics near the release points, strongly dependent on the local topography and winds. Effects of plume stagnation, plume splitting, and plume mixing were all observed and are explained based on local topographic and wind conditions. Measured plume column densities at distances ~100 m from the release point show temporal fluctuations over ~1 s time scales and spatial variations over ~1 m length scales. The results highlight the need for high-speed and spatially resolved measurement techniques to provide validation data at the relevant spatial and temporal scales required for high-fidelity terrain-aware microscale plume propagation models.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Oxygenated Molecules measured with a Nitrate Chemical Ionization Mass Spectrometer

These files contain selected oxygenated compounds detected by chemical ionization mass spectrometry with nitrate reagent ion. Detected compounds were grouped by volatility and the time series of the most intense ions in each volatility class are provided here. Volatility (C*) in units of μg m^-3 was calculated using log_10(C*)=(n_ref -n_C)*b_C - (n_O - 3*n_N)*b_O - 2*(((n_O - 3n_N)*n_C) / (n_C + n_O - 3*n_N))*b_CO - n_N* b_N where n_ref = 25, b_c = 0.475m b_O = 0.2, b_N = -0.5, b_CO = 0.9, n_C is the number of carbon atoms in the ion formula, n_O is the number of oxygen atoms in the ion formula, and n_N is the number of nitrogen atoms in the ion formula. Volatility was calculated for each formula (with the nitrate anion excluded) and compounds were assigned into extremely low volatility (ELVOCs, C* < 10^−4.5 μg m^-3), low volatility (LVOCs, 10^−4.5 μg m^-3 ≤ C* < 10^−0.5 μg m^-3), or semi-volatile (SVOCs, 10^−0.5 μg m^-3 ≤ C* < 10^2.5 μg m^-3) bins. All ions were assumed to be detected with a collision-limited sensitivity and thus represent lower bound values. Values are reported as parts per trillion by volume mixing ratio.

Extremely low-volatility organic compounds↗
DOE OSTI2024

Advanced Algal Biofoundries for the Production of Polyurethane Precursors [Abstract]

The collaboration between PNNL, LBNL, and UCSD will develop novel algae bioproduction platforms for the generation of polymer precursors. To achieve this, we will design and construct genetic tools for enhanced production of target chemicals. Biosensors will be developed to detect target chemical production. We will expand our knowledge of metabolic and regulatory systems that control or inhibit biosynthesis of the target molecules, and use this knowledge base to optimize production titers. Finally, we will integrate the knowledge gained from each activity to produce a set of the most promising production strains used to demonstrate the economic viability of producing polymer precursors in algal bioproduction platforms at scale under either heterotrophic or photosynthetic growth.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Electrochemical detection of gas phase chemicals

We provide an electrochemical sensor in which working microelectrodes are arranged in an array and interconnected in parallel. The working electrodes are arranged so that in use, they are electrochemically coupled to a counter electrode structure through an electrolyte. The sensor also includes a microporous body arranged so that in use, it is situated at a boundary between a gaseous environment and the electrolyte. In another aspect, we provide a method of sensing in which a sample of gas is admitted to a liquid electrolyte maintained by pores of a porous substrate. A voltage is applied to the liquid electrolyte, and an electrical response to the applied voltage is observed, thereby to detect electrochemical evidence of an analyte within the liquid electrolyte.

Klavetter, Kyle C.↗
DOE OSTI2020

SEDONA: SpEctroscopic Detection of Nerve Agents

Los Alamos National Laboratory developed the only portable screener to accurately detect the chemical nerve agents, providing results in seconds. Current airport detection system cannot scan for the threat of organophosphorus nerve agents and insecticides. Small quantities of these toxic chemicals can very quickly cause widespread exposure and severe symptoms. SEDONA screens through an unopened bottle using the principles of nuclear magnetic resonance spectroscopy. The system could be deployed and operated with minimal training. SEDONA dramatically reduces the likelihood of a successful nerve agent attack at airports, government buildings, embassies, sporting events, concerts, and political rallies.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Seizure detection device

A method of detecting a seizure includes collecting volatile organic compounds with a collector material of a collector; separating a mixture of the volatile organic compounds into its constituent chemicals with a gas chromatography column; ionizing the constituent chemicals to create ionized chemicals and detecting the ionized chemicals; and analyzing the ionized chemicals to identify seizure-indicative volatile organic compounds.

Arnold, Gary Stephen↗
DOE OSTI2020

Enhanced detection of volatile organic compounds (VOCs) by caffeine modified carbon nanotube junctions

Detection of vapor phase analytes and gas molecules is primarily essential for numerous applications including medical diagnostic, environmental monitoring, chemical threat detection, food quality control, and chemical warfare agents. Here, we developed Caffeine functionalized carbon nanotubes (CNTs) random network based vapor quantum resistive sensors (vQRSs) for volatile organic compounds (VOCs) detection. The localized transmission electron microscopy (TEM) image and energy dispersive X-ray spectroscopy (EDS) confirm migration of caffeine to CNT–CNT junction (CNTj). We have recorded more than one order of magnitude higher sensitivity and unique selectivity towards selective VOCs (e.g., acetone, toluene, ethanol, methanol, etc.) with short response time (few seconds) for caffeine modified CNT junction (Caf-CNTj) vQRSs. Molecular dynamics (MD) calculations suggest that the sensitivity of the sensor is diffusion limited, with an advective contribution for ethanol. Furthermore, the designed Caf-CNTj sensors can potentially be important candidate to be a part of electronic nose used for various application such as breath analysis and food quality monitoring.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chemical Analysis of Fluorobenzenes via Multinuclear Detection in the Strong Heteronuclear J-Coupling Regime

Chemical analysis via nuclear magnetic resonance (NMR) spectroscopy using permanent magnets, rather than superconducting magnets, is a rapidly developing field. Performing the NMR measurement in the strong heteronuclear J-coupling regime has shown considerable promise for the chemical analysis of small molecules. Typically, the condition for the strong heteronuclear J-coupling regime is satisfied at µT magnetic field strengths and enables high resolution J-coupled spectra (JCS) to be acquired. However, the JCS response to systematic chemical structural changes has largely not been investigated. In this report, we investigate the JCS of C6H6−xFx (x = 0, 1, 2, …, 6) fluorobenzene compounds via simultaneous excitation and detection of 19F and 1H at 51.5 µT. The results demonstrate that JCS are quantitative, and the common NMR observables, including Larmor frequency, heteronuclear and homonuclear J-couplings, relative signs of the J-coupling, chemical shift, and relaxation, are all measurable and are differentiable between molecules at low magnetic fields. The results, corroborated by ab initio calculations, provide new insights into the impact of chemical structure and their corresponding spin systems on JCS. In several instances, the JCS provided more chemical information than traditional high field NMR, demonstrating that JCS can be used for robust chemical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Comparative Multi-System Approach to Characterizing Bioactivity of Commonly Occurring Chemicals

A 2019 retrospective study analyzed wristband personal samplers from fourteen different communities across three different continents for over 1530 organic chemicals. Investigators identified fourteen chemicals (G14) detected in over 50% of personal samplers. The G14 represent a group of chemicals that individuals are commonly exposed to, and are mainly associated with consumer products including plasticizers, fragrances, flame retardants, and pesticides. The high frequency of exposure to these chemicals raises questions of their potential adverse human health effects. Additionally, the possibility of exposure to mixtures of these chemicals is likely due to their co-occurrence; thus, the potential for mixtures to induce differential bioactivity warrants further investigation. This study describes a novel approach to broadly evaluate the hazards of personal chemical exposures by coupling data from personal sampling devices with high-throughput bioactivity screenings using in vitro and non-mammalian in vivo models. To account for species and sensitivity differences, screening was conducted using primary normal human bronchial epithelial (NHBE) cells and early life-stage zebrafish. Mixtures of the G14 and most potent G14 chemicals were created to assess potential mixture effects. Chemical bioactivity was dependent on the model system, with five and eleven chemicals deemed bioactive in NHBE and zebrafish, respectively, supporting the use of a multi-system approach for bioactivity testing and highlighting sensitivity differences between the models. In both NHBE and zebrafish, mixture effects were observed when screening mixtures of the most potent chemicals. Observations of BMC-based mixtures in NHBE (NHBE BMC Mix) and zebrafish (ZF BMC Mix) suggested antagonistic effects. In this study, consumer product-related chemicals were prioritized for bioactivity screening using personal exposure data. High-throughput high-content screening was utilized to assess the chemical bioactivity and mixture effects of the most potent chemicals.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Magnetic and Impedance Analysis of Fe 2 O 3 Nanoparticles for Chemical Warfare Agent Sensing Applications

A dire need for real-time detection of toxic chemical compounds exists in both civilian and military spheres. In this paper, we demonstrate that inexpensive, commercially available Fe 2 O 3 nanoparticles are capable of selective sensing of chemical warfare agents (CWAs) using frequency-dependent impedance spectroscopy, with additional potential as an orthogonal magnetic sensor. X-ray magnetic circular dichroism analysis shows that Fe 2 O 3 nanoparticles possess moderately lowered moment upon exposure to 2-chloroethyl ethyl sulfide (2-CEES) and diisopropyl methylphosphonate (DIMP) and significantly lowered moment upon exposure to dimethyl methylphosphonate (DMMP) and dimethyl chlorophosphate (DMCP). Associated X-ray absorption spectra confirm a redox reaction in the Fe 2 O 3 nanoparticles due to CWA structural analog exposure, with differentiable energy-dependent features that suggest selective sensing is possible, given the correct method. Impedance spectroscopy performed on samples dosed with DMMP, DMCP, and tabun (GA, chemical warfare nerve agent) showed strong, differentiable, frequency-dependent responses. The frequency profiles provide unique “shift fingerprints” with which high specificity can be determined, even amongst similar analytes. The results suggest that frequency-dependent impedance fingerprinting using commercially available Fe 2 O 3 nanoparticles as a sensor material is a feasible route to selective detection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Carbamoylation as an Effective Tool in the Analysis of the Soman Nerve Agent Marker Pinacolyl Alcohol in Soil Matrices by EI-GC-MS and LC-HRMS

Pinacolyl alcohol (PA) is a Schedule 2 chemical commonly featured in most proficiency tests (PTs) administered by the Organisation for the Prohibition of Chemical Weapons (OPCW) due to its direct as well as forensic link to the nerve agent Soman. Therefore, its detection by Chemical Weapons Convention (CWC) inspection teams during on-site investigations is a strong indicator of the past or latent presence of Soman in the environment. Its small molecular weight (102), early elution time, and poor ionization profile make PA a challenging analyte to detect particularly at low concentrations (∼1–10 μg/g). In this work, 1,1′-carbonyldimidazole (CDI) has been used to effectively modify PA for the first time in two different soil matrices (Virginia type A soil and silt sediment) at two separate concentrations (1 and 10 μg/g) for its subsequent detection by EI-GC-MS and LC-HRMS methods. For the EI-GC-MS analysis, the PA carbamate derivative (PIC) exhibits improved chromatography relative to PA such as improved peak shape, increased molecular weight (196 for PIC and 102 for PA) and increased retention time (16.9 min for PIC and ∼4.1 min for PA). In addition, the derivatization also improves the detection of PA by LC-HRMS as the PIC product possesses protonation sites (i.e., imidazole ring) relative to none exhibited by PA. More importantly, the carbamoylation proceeds under mild conditions (55 °C, no base) and rapidly (3 h), characteristics that make it an appealing protocol for the analysis of PA during OPCW PTs or real case scenarios particularly in instances where it is present at low concentrations. It is anticipated that the protocol can be applied to the forensic analysis of this important Soman marker in various environmental matrices.

Chemistry↗