Use of Hyperspectral Imaging to Detect Trichloroethylene and Per- and Polyfluoroalkyl Substances in the Environment
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Amy Keith↗
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The Fraunhofer line discriminator: An airborne fluorometer
An experimental Fraunhofer Line Discriminator (FLD) can differentiate and measure solar-stimulated luminescence when viewed against a background of reflected light. Key elements are two extremely sensitive photomultipliers, two glass-spaced Fabry-Perot filters having a bandwidth less than 1 A, and an analog computer. As in conventional fluorometers, concentration of a fluorescent substance is measured by comparison with standards. Quantitative use is probably accurate only at low altitudes but detection of luminescent substances should be possible from any altitude. Applications of the present FLD include remote sensing of fluorescent dyes used in studies of current dynamics. The basic technique is applicable to detection of oil spills, monitoring of pollutants, and sensing over land areas.
Stoertz, G. E.↗
Chemical sensor
A sensor for detecting a chemical substance includes an insertion element having a structure which enables insertion of the chemical substance with a resulting change in the bulk electrical characteristics of the insertion element under conditions sufficient to permit effective insertion; the change in the bulk electrical characteristics of the insertion element is detected as an indication of the presence of the chemical substance.
Rauh, R. David↗
Electrochemical Detection of Multiple Bioprocess Analytes
An apparatus that includes highly miniaturized thin-film electrochemical sensor array has been demonstrated as a prototype of instruments for simultaneous detection of multiple substances of interest (analytes) and measurement of acidity or alkalinity in bioprocess streams. Measurements of pH and of concentrations of nutrients and wastes in cell-culture media, made by use of these instruments, are to be used as feedback for optimizing the growth of cells or the production of desired substances by the cultured cells. The apparatus is designed to utilize samples of minimal volume so as to minimize any perturbation of monitored processes. The apparatus can function in a potentiometric mode (for measuring pH), an amperometric mode (detecting analytes via oxidation/reduction reactions), or both. The sensor array is planar and includes multiple thin-film microelectrodes covered with hydrous iridium oxide. The oxide layer on each electrode serves as both a protective and electrochemical transducing layer. In its transducing role, the oxide provides electrical conductivity for amperometric measurement or pH response for potentiometric measurement. The oxide on an electrode can also serve as a matrix for one or more enzymes that render the electrode sensitive to a specific analyte. In addition to transducing electrodes, the array includes electrodes for potential control. The array can be fabricated by techniques familiar to the microelectronics industry. The sensor array is housed in a thin-film liquid-flow cell that has a total volume of about 100 mL. The flow cell is connected to a computer-controlled subsystem that periodically draws samples from the bioprocess stream to be monitored. Before entering the cell, each 100-mL sample is subjected to tangential-flow filtration to remove particles. In the present version of the apparatus, the electrodes are operated under control by a potentiostat and are used to simultaneously measure the pH and the concentration of glucose. It is anticipated that development of procedures for trapping more enzymes into hydrous iridium oxide (and possibly into other electroactive metal oxides) and of means for imparting long-term stability to the transducer layers should make it possible to monitor concentrations of products of many enzyme reactions for example, such key bioprocess analytes as amino acids, vitamins, lactose, and acetate.
Rauh, R. David↗
The vibrational spectrum and lattice dynamics of polycrystalline ammonium hydrosulfide
The infrared spectra of alkali metal and ammonium hydrosulfides have been recorded from wavenumbers of 200 to 4000 at liquid nitrogen temperatures, and the Raman spectra of these substances have been recorded from wavenumbers of 0 to 4000 over the temperature range 83-390 K. No evidence of a second solid phase was obtained. Internal and external fundamentals were assigned, in detail, based on selection rules, isotopic frequency shifts, and analogy with structurally similar salts. Barriers to anion and cation reorientation of 3.8 and 1.9 kcal/mole, respectively, have been calculated from librational assignments. The implications of the infrared spectrum of ammonium hydrosulfide for the possible spectroscopic detection of this substance in the atmosphere of the planet Jupiter are discussed.
Bragin, J.↗
2024 Results for Avian Monitoring at the Technical Area 36 Minie Site, Technical Area 39 Point 6, Technical Area 16 Burn Ground, and DARHT at Los Alamos National Laboratory
Los Alamos National Laboratory (LANL) biological subject matter experts in the Environmental Protection and Compliance Division initiated a multi-year program in 2013 to monitor avifauna (birds) at two open detonation sites and one open burn site on LANL property. Additional monitoring began in 2017 at a third firing site, the Dual-Axis Radiographic Hydrodynamic Test (DARHT) Facility. In this annual report, we compare monitoring results from these efforts among years to identify and evaluate firing and open burn site impacts on the local bird community. The objectives of this study are • to determine whether LANL operations impact bird abundance, species richness, or diversity; • to examine occupancy and nest success of secondary-cavity nesting birds that use nest boxes; and • to examine chemical concentrations (such as radionuclides, inorganic elements, and/or organic compounds) in nonviable eggs and deceased nestlings that are collected opportunistically with the upper-level bounds of background concentrations, when available. During May through July 2024, LANL biologists completed multiple avian point count surveys at each of the following treatment sites: • Technical Area (TA) 36 Minie Site, • TA-39 Point 6, • TA-16 Burn Ground, and • DARHT. We recorded a total of 1,088 birds that represented 65 species at the four treatment sites and compared these results with data from their associated control sites. In 2024, abundance and species richness at treatment and control sites continued to trend similarly from year to year, with minor random deviations expected from bird communities. Species richness at firing sites differed little from the previous year’s values. Two new bird species were observed at the firing sites—cedar waxwing (Bombycilla cedrorum) and pinyon jay (Gymnorhinus cyanocephalus). Shannon diversity values at TA-36 Minie Site, TA-39, and DARHT were statistically higher than one or more of their associated controls. Annual species diversity at treatment sites was high in 2024 across all firing sites relative to similar habitat control sites. We also monitored avian nest boxes to compare occupancy and nest success data from nest boxes at treatment sites with the overall avian nest box monitoring network and against a subset of relevant control sites. Nest box success has decreased at both treatment and control sites since monitoring began, suggesting that overlapping climatic factors are responsible for patterns of declining nest success. In 2024, nonviable avian eggs and one nestling were opportunistically collected at Bandelier National Monument, TA-16 Burn Ground, TA-36 Minie, TA-39 Point 6, and DARHT. All egg samples and the one nestling sample were evaluated for per- and polyfluoroalkyl substances, which were detected from all locations, including the control site at Bandelier National Monument. Overall results from 2024 continue to suggest that operations at the four treatment sites are not negatively impacting bird populations. This long-term project will continue to monitor for any changes over time.
54 ENVIRONMENTAL SCIENCES↗
Optimal application of Morrison's iterative noise removal for deconvolution
Morrison's iterative method of noise removal can be applied for both noise removal alone and noise removal prior to deconvolution. This method is applied to noise of various noise levels added to determine the optimum use of the method. The phase shift method of migration and modeling is evaluated and the results are compared to Stolt's approach. A method is introduced by which the optimum iterative number for deconvolution can be found. Statistical computer simulation is used to describe the optimum use of two convergent iterative techniques for seismic data. The Always-Convergent deconvolution technique was applied to data recorded during the quantitative analysis of materials through NonDestructive Evaluation (NDE) in which ultrasonic signals were used to detect flaws in substances such as composites.
Ioup, George E.↗
Field-Domain Ion Spectrometry
Field-domain ion spectrometry (FDIS) is variant of established technique known as ion-mobility spectrometry. Operates at atmospheric pressure and only requires small pump to draw air sample into instrument. Strength of retarding electric field varied to distinguish among ions of different mobilities. New concept offers potential for development of small, (hand-held), low-power, portable devices detecting airborne chemical substances in real-time at concentrations at parts-per-billion level.
Bowers, W. D.↗
Neural Network Back-Propagation Algorithm for Sensing Hypergols
Fast, continuous detection of a wide range of hazardous substances simultaneously is needed to achieve improved safety for personnel working with hypergolic fuels and oxidizers, as well as other hazardous substances, with a requirement for such detection systems to warn personnel immediately upon the sudden advent of hazardous conditions, with a high probability of detection and a low false alarm rate. The primary purpose of this software is to read the voltage outputs from voltage dividers containing carbon nano - tube sensors as a variable resistance leg, and to recognize quickly when a leak has occurred through recognizing that a generalized pattern change in resistivity of a carbon nanotube sensor has occurred upon exposure to dangerous substances, and, further, to identify quickly just what substance is present through detailed pattern recognition of the shape of the response provided by the carbon nanotube sensor.
Perotti, Jose↗
Wipes, Coatings, and Patches for Detecting Hydrazines
Three color-indicating devices have been conceived as simple, rapid, inexpensive means of detecting hazardous liquid and gaseous substances in settings in which safety is of paramount concern and it would be too time-consuming or otherwise impractical to perform detection by use of such instruments as mass spectrometers. More specifically, these devices are designed for detecting hypergolic fuels (in particular, hydrazines) and hypergolic oxidizers in spacecraft settings, where occasional leakage of these substances in liquid or vapor form occurs and it is imperative to take early corrective action to minimize adverse health effects. With suitable redesign, including reformulation of their color indicator chemicals, these devices could be adapted to detection of other hazardous substances in terrestrial settings (e.g., industrial and military ones). One of the devices is a pad of a commercially available absorbent material doped with a color indicator. The absorbent material is made from 70 percent polyester and 30 percent nylon and can absorb about eight times its own weight of liquid. The color indicator is a mixture of conventional pH color indicator chemicals. Hydrazine and monomethyl hydrazine, which are basic, cause the color indicator to turn green. In the original intended application, the pad is wiped on a space suit that is suspected of having been exposed to leaking monomethyl hydrazine during a space walk, before the wearer returns to the interior of the spacecraft. If the wiped surface is contaminated with hydrazine, the pad turns green. In addition, the pad absorbs hydrazine from the wiped surface, thereby reducing or eliminating the hazard. Used pads, including ones that show contamination by hydrazine, can be stored in a sealed plastic bag for subsequent disposal. The second device, which has been proposed but not yet developed, would comprise a color indicator material in the form of either a coating on a space suit (or other protective garment) or a coating on a sheet that could be easily attached to and detached from the protective garment. The coating material would be a hydrogel doped with a suitable pH indicator. The hydrogel would also serve to maintain a level of moisture needed to support the chemical reaction mentioned in the next sentence. In addition to changing color to indicate the presence of any hypergolic fuel (which is basic) or hypergolic oxidizer (which is acidic) that might splash on the space suit, the pH indicator would also react with the hypergolic fuel or oxidizer and thereby bind it. The third device is a color dosimeter for detecting hydrazine liquid or vapor coming from microscopic leaks. This device is designed to satisfy several requirements specific to its original intended use in the auxiliary power unit of the space shuttle. These requirements include stability under vacuum, stability at moderate temperature, fast and irreversible change in color upon exposure to hydrazine, and visibility of the color change through polyimide tape.
Young, Rebecca↗
Process Analyzer
The ChemScan UV-6100 is a spectrometry system originally developed by Biotronics Technologies, Inc. under a Small Business Innovation Research (SBIR) contract. It is marketed to the water and wastewater treatment industries, replacing "grab sampling" with on-line data collection. It analyzes the light absorbance characteristics of a water sample, simultaneously detects hundreds of individual wavelengths absorbed by chemical substances in a process solution, and quantifies the information. Spectral data is then processed by ChemScan analyzer and compared with calibration files in the system's memory in order to calculate concentrations of chemical substances that cause UV light absorbance in specific patterns. Monitored substances can be analyzed for quality and quantity. Applications include detection of a variety of substances, and the information provided enables an operator to control a process more efficiently.
Source record↗
The composition of the Martian atmosphere - Minor constituents.
The Mariner 6 and 7 infrared spectrometers provided data which, in principle, determine upper limits on the possible atmospheric abundance of every gaseous substance that was undetected but which has recognized absorptions in the accessible spectral region, 1.9 to 14.4 microns. Through supporting laboratory determinations of curves of growth under pressure-broadening conditions appropriate to Mars, upper limits can be specified (expressed first in cm-atm, STP, for a vertical column and then in parts per million) for NO2, NH3, C3O2, SO2, OCS, NO, O3, CH4, N2O, HCL, HBr, and H2S. In addition, considerations of band contours, moments of inertia, and experimental absorption coefficients make it possible to place useful upper limits on 27 additional substances that were not detected and for which curves of growth have not been measured.
Horn, D.↗
The effects of ultraviolet light on the degradation of organic compounds - A possible explanation for the absence of organic matter on Mars
The analysis of the top layer of the Martian regolith at the two Viking landing sites did not reveal any indigenous organic compounds. However, the existence of such compounds at deeper layers cannot be ruled out. Cosmochemical considerations indicate various potential sources for organic matter on Mars, such as comets and meteorites. The study tested the stability of a sample of the Murchison meteorite and various organic substances which have been detected in carbonaceous chondrites, such as glycine, adenine and naphthalene, to the action of ultraviolet light. The compounds were adsorbed on powdered quartz and on California desert soil and were irradiated in the presence or absence of oxygen. The organic content, before and after irradiation, was measured by carbon elementary analysis, UV-absorption, amino acid analysis or pyrolysis-gas chromatography-mass spectrometry. In the absence of oxygen, adenine and glycine appear to be stable over the given part of irradiation. A definite degradation was noticed in the case of naphtalene and the Murchison meteorite. In the presence of oxygen in amounts comparable to those on Mars all compounds were degraded. The degree of degradation was influenced by the irradiation time, temperature and oxygen content.
Oro, J.↗
Detection of Chemical Precursors of Explosives
Certain selected chemicals associated with terrorist activities are too unstable to be prepared in final form. These chemicals are often prepared as precursor components, to be combined at a time immediately preceding the detonation. One example is a liquid explosive, which usually requires an oxidizer, an energy source, and a chemical or physical mechanism to combine the other components. Detection of the oxidizer (e.g. H2O2) or the energy source (e.g., nitromethane) is often possible, but must be performed in a short time interval (e.g., 5 15 seconds) and in an environment with a very small concentration (e.g.,1 100 ppm), because the target chemical(s) is carried in a sealed container. These needs are met by this invention, which provides a system and associated method for detecting one or more chemical precursors (components) of a multi-component explosive compound. Different carbon nanotubes (CNTs) are loaded (by doping, impregnation, coating, or other functionalization process) for detecting of different chemical substances that are the chemical precursors, respectively, if these precursors are present in a gas to which the CNTs are exposed. After exposure to the gas, a measured electrical parameter (e.g. voltage or current that correlate to impedance, conductivity, capacitance, inductance, etc.) changes with time and concentration in a predictable manner if a selected chemical precursor is present, and will approach an asymptotic value promptly after exposure to the precursor. The measured voltage or current are compared with one or more sequences of their reference values for one or more known target precursor molecules, and a most probable concentration value is estimated for each one, two, or more target molecules. An error value is computed, based on differences of voltage or current for the measured and reference values, using the most probable concentration values. Where the error value is less than a threshold, the system concludes that the target molecule is likely. Presence of one, two, or more target molecules in the gas can be sensed from a single set of measurements.
Li, Jing↗
Expediting field-effect transistor chemical sensor design with neuromorphic spiking graph neural networks
Improving the sensitive and selective detection of analytes in a variety of applications requires accelerating the rational design of field-effect transistor (FET) chemical sensors. Achieving high-performance detection relies on identifying optimal probe materials that can effectively interact with target analytes, a process traditionally driven by chemical intuition and time-consuming trial-and-error methods. To address the difficulties in probe screening for FET sensor development, this work presents a methodology that combines neuromorphic machine learning (ML) architectures, specifically a hybrid spiking graph neural network (SGNN), with an enriched dataset of physicochemical properties through semi-automated data extraction using large language models. Achieving a classification accuracy of 0.89 in predicting sensor sensitivity categories, the SGNN model outperformed traditional ML techniques by leveraging its ability to capture both global physicochemical properties and sparse topological features through a hybrid modeling framework. Next-generation sensor design was informed by the actionable insights into the connections between material properties and sensing performance offered by the SGNN framework. Through virtual screening for the detection of per- and polyfluoroalkyl substances (PFAS) as a use case, the effectiveness of the SGNN model was further validated. Density functional theory simulations confirmed graphene as a promising active material for PFAS detection as suggested by the SGNN framework. By bridging gaps in predictive modeling and data availability, this integrated approach provides a strong foundation for accelerating advancements in FET sensor design and innovation.
Ferreira, Rodrigo Pires [Univ. of Chicago, IL (Uni↗
Development of a Point of Care Technology for Military Medical Applications in Austere Environments
NASA, Lawrence Livermore National Laboratory (LLNL) and the Department of Defense (DoD) share a common interest in compact medical diagnostic technologies—also known as “point of care testing” (POCT) technologies. For NASA, the need is to take care of astronauts on deep space missions. For LLNL, the focus is on technologies needed to support homeland security applications. For DoD, the need is to support warfighters in military theaters of operation, especially for prolonged field care and en route care. A recently patented technology, “Portable Medical Diagnosis Instrument” (U.S. Patent 9824870), co-invented by NASA and LLNL, is being developed further in a partnership between NASA, LLNL and Travis Air Force Base, with a focus on military applications. This instrument, the NASA-LLNL Medical Tricorder, can be used for a wide range of clinical samples including breath, saliva and blood. One component of the Tricorder is the NASA E-Nose, a carbon nanotube-based chemical sensor, integrated into a hand-held smart phone, that can detect and measure “breath biomarkers” in the gas phase of exhaled breath. The response of the NASA E-Nose is rapid, which makes it possible to detect various gas-phase substances in real time. The NASA E-Nose, with modification, can also be used for breath condensate analysis. Another component of the Tricorder is a miniaturized microfluidic analyzer, under development by LLNL, that does not require any pumps. The microfluidic analyzer can detect and measure biomarkers in liquid samples, such as blood, saliva and breath condensate. This microfluidic system requires small quantities of liquid sample and can perform analysis very rapidly (seconds to minutes), which makes it possible to detect relevant biomarkers in near real time in the field. The Clinical Investigation Facility (CIF) at Travis Air Force Base is currently conducting research with the goal to develop improved field-able technologies and procedures for the emergency response to life threatening injuries soldiers may receive in theater. This work includes experimental large animal systems and comprehensive collection of clinical specimens and physiological data. NASA and LLNL are partnering with Travis to test and further develop the Tricorder technology for high priority military applications, initially focused on lung injury models and traumatic brain injury.
Loftus, David J.↗
ToF-SIMS spectral data analysis of Paenibacillus sp. 300A biofilms and planktonic cells
Analysis of bacterial biofilms is particularly challenging and important with diverse applications from systems biology to biotechnology. Among the variety of techniques that have been applied, time-of-flight secondary ion mass spectrometry (ToF-SIMS) has many promising features in studying the surface characteristics of biofilms. ToF-SIMS offers high spatial resolution and high mass accuracy, which permit surface sensitive analysis of biofilm components. Thus, ToF-SIMS provides a powerful solution to addressing the challenge of bacterial biofilm analysis. This dataset covers ToF-SIMS analysis of Paenibacillus sp. 300A (300A) isolated from the Hanford site in Richland, WA. The strain is known to have metal and sulfur reducing properties and can be used for bioremediation, wastewater treatment, bioengineering and technology development. There is a current need to identify small molecules and fragments produced from bacterial biofilms. Static ToF-SIMS spectra of 300A were obtained using an IONTOF TOF-SIMS V instrument equipped with a 25 keV Bi 3 + metal ion gun. Identified molecules and molecular fragments are compared against known biological databases and the reported peaks have at least 65 ppm mass accuracy. These molecules range from lipids and fatty acids to flavonoids, quinolones, and other naturally occurring organic compounds. It is anticipated that the spectral identification of key peaks will assist detection of metabolites, extracellular polymeric substance molecules like polysaccharides, and biologically relevant small molecules using ToF-SIMS in future surface and interface research of bacterial biofilms.
Biofilms↗
Miniature Reversal Electron-Attachment Detector
Miniature reversal electron-attachment detector (miniREAD) enables direct injection of air or vapor at atmospheric pressure from monitored area into mass-spectrometric instrument to detect explosives, narcotics, or other substances, vapors of which suspected of being present in low concentrations. In comparison with older reversal electron-attachment detector, miniREAD simpler in design; more rugged; and easier to build, repair, and maintain. In addition, probably more sensitive.
Chutjian, Ara↗