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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.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dose-dependent consequences of sub-chronic fentanyl exposure on neuron and glial co-cultures

Fentanyl is one of the most common opioid analgesics administered to patients undergoing surgery or for chronic pain management. While the side effects of chronic fentanyl abuse are recognized (e.g., addiction, tolerance, impairment of cognitive functions, and inhibit nociception, arousal, and respiration), it remains poorly understood what and how changes in brain activity from chronic fentanyl use influences the respective behavioral outcome. Here, we examined the functional and molecular changes to cortical neural network activity following sub-chronic exposure to two fentanyl concentrations, a low (0.01 μM) and high (10 μM) dose. Primary rat co-cultures, containing cortical neurons, astrocytes, and oligodendrocyte precursor cells, were seeded in wells on either a 6-well multi-electrode array (MEA, for electrophysiology) or a 96-well tissue culture plate (for serial endpoint bulk RNA sequencing analysis). Once networks matured (at 28 days in vitro ), co-cultures were treated with 0.01 or 10 μM of fentanyl for 4 days and monitored daily. Only high dose exposure to fentanyl resulted in a decline in features of spiking and bursting activity as early as 30 min post-exposure and sustained for 4 days in cultures. Transcriptomic analysis of the complex cultures after 4 days of fentanyl exposure revealed that both the low and high dose induced gene expression changes involved in synaptic transmission, inflammation, and organization of the extracellular matrix. Collectively, the findings of this in vitro study suggest that while neuroadaptive changes to neural network activity at a systems level was detected only at the high dose of fentanyl, transcriptomic changes were also detected at the low dose conditions, suggesting that fentanyl rapidly elicits changes in plasticity.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2000

Mars Global Surveyor Ka-Band Frequency Data Analysis

The Mars Global Surveyor (MGS) spacecraft, launched on November 7, 1996, carries an experimental space-to-ground telecommunications link at Ka-band (32 GHz) along with the primary X-band (8.4 GHz) downlink. The signals are simultaneously transmitted from a 1.5-in diameter parabolic high gain antenna (HGA) on MGS and received by a beam-waveguide (BWG) R&D 34-meter antenna located in NASA's Goldstone Deep Space Network (DSN) complex near Barstow, California. The projected 5-dB link advantage of Ka-band relative to X-band was confirmed in previous reports using measurements of MGS signal strength data acquired during the first two years of the link experiment from December 1996 to December 1998. Analysis of X-band and Ka-band frequency data and difference frequency (f(sub x)-f(sub ka)/3.8) data will be presented here. On board the spacecraft, a low-power sample of the X-band downlink from the transponder is upconverted to 32 GHz, the Ka-band frequency, amplified to I-W using a Solid State Power Amplifier, and radiated from the dual X/Ka HGA. The X-band signal is amplified by one of two 25 W TWTAs. An upconverter first downconverts the 8.42 GHz X-band signal to 8 GHz and then multiplies using a X4 multiplier producing the 32 GHz Ka-band frequency. The frequency source selection is performed by an RF switch which can be commanded to select a VCO (Voltage Controlled Oscillator) or USO (Ultra-Stable Oscillator) reference. The Ka-band frequency can be either coherent with the X-band downlink reference or a hybrid combination of the USO and VCO derived frequencies. The data in this study were chosen such that the Ka-band signal is purely coherent with the X-band signal, that is the downconverter is driven by the same frequency source as the X-band downlink). The ground station used to acquire the data is DSS-13, a 34-meter BWG antenna which incorporates a series of mirrors inside beam waveguide tubes which guide the energy to a subterranean pedestal room, providing a stable environment for the feed and electronics equipment. A dichroic plate is used to reflect the X-band energy and pass the Ka-band energy to another mirror. The RF energy for each band is then focused onto a feed horn and low-noise amplifier package. After amplification and RF/IF downconversion, the IF signals are sent to the Experimental Tone Tracker (ETT), a digital phase-lock-loop receiver, which simultaneously tracks both X-band and Ka-band carrier signals. Once a signal is detected, the ETT outputs estimates of the SNR in a I -Hz bandwidth (Pc/No), baseband phase and frequency of the signals every I -sec. Between December 1996 and December 1998, the Ka-band and X-band signals from MGS were tracked on a regular basis using the ETT. The Ka-band downlink frequencies described here were referenced to the spacecraft's on-board USO which was also the X-band frequency reference (f(sub ka)= 3.8 f(sub x)). The ETT estimates of baseband phase at I -second sampled time tags were converted to sky frequency estimates. Frequency residuals were then generated for each band by removing a model frequency from each observable frequency at each time tag. The model included Doppler and other effects derived from spacecraft trajectory files obtained from the MGS Navigation Team. A simple troposphere correction was applied to the data. In addition to residuals, the USO frequencies emitted by the spacecraft were estimated. For several passes, the USO frequencies were determined from X-band data and from Ka-band data (referred to X-band by dividing by 3.8) and were found to be in good agreement. In addition, X-band USO frequency estimates from MGS Radio Science data acquired from operational DSN stations were available for comparison and were found to agree within the I Hz level. The remaining sub-Hertz differences were attributed to the different models and software algorithms used by MGS Radio Science and KaBLE-11. A summary of the results of a linear fit of the USO frequency versus time (day of year) is presented in Table I for an initial segment of passes.

Morabito, D.↗
DOE OSTI2023

An efficient protocol for excited states of large biochromophores

Efficient energy transport in photosynthetic antenna is a long-standing source of inspiration for artificial light harvesting materials. However, characterizing the excited states of the constituent chromophores poses a considerable challenge to mainstream quantum chemical and semiempirical excited state methods due to their size and complexity and the accuracy required to describe small but functionally important changes in their properties. In this paper, we explore an alternative approach to calculating the excited states of large biochromophores, exemplified by a specific method for calculating the Q y transition of bacteriochlorophyll a, which we name Chl-xTB. Using a diagonally dominant approximation to the Casida equation and a bespoke parameterization scheme, Chl-xTB can match time-dependent density functional theory’s accuracy and semiempirical speed for calculating the potential energy surfaces and absorption spectra of chlorophylls. We demonstrate that Chl-xTB (and other prospective realizations of our protocol) can be integrated into multiscale models, including concurrent excitonic and point-charge embedding frameworks, enabling the analysis of biochromophore networks in a native environment. We exploit this capability to probe the low-frequency spectral densities of excitonic energies and interchromophore interactions in the light harvesting antenna protein LH2 (light harvesting complex 2). The impact of low-frequency protein motion on interchromophore coupling and exciton transport has routinely been ignored due to the prohibitive costs of including it in simulations. Our results provide a more rigorous basis for continued use of this approximation by demonstrating that exciton transition energies are unaffected by low-frequency vibrational coupling to exciton interaction energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

DLSIA: Deep Learning for Scientific Image Analysis

DLSIA (Deep Learning for Scientific Image Analysis) is a Python-based machine learning library that empowers scientists and researchers across diverse scientific domains with a range of customizable convolutional neural network (CNN) architectures for a wide variety of tasks in image analysis to be used in downstream data processing. DLSIA features easy-to-use architectures, such as autoencoders, tunable U-Nets and parameter-lean mixed-scale dense networks (MSDNets). Additionally, this article introduces sparse mixed-scale networks (SMSNets), generated using random graphs, sparse connections and dilated convolutions connecting different length scales. For verification, several DLSIA-instantiated networks and training scripts are employed in multiple applications, including inpainting for X-ray scattering data using U-Nets and MSDNets, segmenting 3D fibers in X-ray tomographic reconstructions of concrete using an ensemble of SMSNets, and leveraging autoencoder latent spaces for data compression and clustering. As experimental data continue to grow in scale and complexity, DLSIA provides accessible CNN construction and abstracts CNN complexities, allowing scientists to tailor their machine learning approaches, accelerate discoveries, foster interdisciplinary collaboration and advance research in scientific image analysis.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2009

Computing Bounds on Resource Levels for Flexible Plans

A new algorithm efficiently computes the tightest exact bound on the levels of resources induced by a flexible activity plan (see figure). Tightness of bounds is extremely important for computations involved in planning because tight bounds can save potentially exponential amounts of search (through early backtracking and detection of solutions), relative to looser bounds. The bound computed by the new algorithm, denoted the resource-level envelope, constitutes the measure of maximum and minimum consumption of resources at any time for all fixed-time schedules in the flexible plan. At each time, the envelope guarantees that there are two fixed-time instantiations one that produces the minimum level and one that produces the maximum level. Therefore, the resource-level envelope is the tightest possible resource-level bound for a flexible plan because any tighter bound would exclude the contribution of at least one fixed-time schedule. If the resource- level envelope can be computed efficiently, one could substitute looser bounds that are currently used in the inner cores of constraint-posting scheduling algorithms, with the potential for great improvements in performance. What is needed to reduce the cost of computation is an algorithm, the measure of complexity of which is no greater than a low-degree polynomial in N (where N is the number of activities). The new algorithm satisfies this need. In this algorithm, the computation of resource-level envelopes is based on a novel combination of (1) the theory of shortest paths in the temporal-constraint network for the flexible plan and (2) the theory of maximum flows for a flow network derived from the temporal and resource constraints. The measure of asymptotic complexity of the algorithm is O(N O(maxflow(N)), where O(x) denotes an amount of computing time or a number of arithmetic operations proportional to a number of the order of x and O(maxflow(N)) is the measure of complexity (and thus of cost) of a maximumflow algorithm applied to an auxiliary flow network of 2N nodes. The algorithm is believed to be efficient in practice; experimental analysis shows the practical cost of maxflow to be as low as O(N1.5). The algorithm could be enhanced following at least two approaches. In the first approach, incremental subalgorithms for the computation of the envelope could be developed. By use of temporal scanning of the events in the temporal network, it may be possible to significantly reduce the size of the networks on which it is necessary to run the maximum-flow subalgorithm, thereby significantly reducing the time required for envelope calculation. In the second approach, the practical effectiveness of resource envelopes in the inner loops of search algorithms could be tested for multi-capacity resource scheduling. This testing would include inner-loop backtracking and termination tests and variable and value-ordering heuristics that exploit the properties of resource envelopes more directly.

Muscvettola, Nicola↗
NASA NTRS2024

Envisioning an Optimal Network of Space-Based Lasers for Orbital Debris Remediation

The rapid increase in resident space objects, including satellites and orbital debris, poses a significant threat to the safety and sustainability of space missions. This paper explores orbital debris remediation using a network of collaborative space-based lasers, leveraging laser ablation for momentum transfer on debris. A novel delta-v vector analysis framework quantifies the e↵ects of multiple simultaneous laser-to-debris (L2D) engagements by using vector composition of the imparted delta-v vectors. The paper introduces the Concurrent LocationScheduling Problem (CLSP), which optimizes the placement of laser platforms and the scheduling of L2D engagements to maximize debris remediation capacity. Due to the computational complexity of the CLSP, it is decomposed into two sequential subproblems: (1) optimal laser platform locations are determined using the Maximal Covering Location Problem, and (2) a novel integer linear programming-based approach schedules L2D engagements within the network configuration to maximize remediation capacity. Computational experiments are conducted to evaluate the proposed framework’s e↵ectiveness under various mission scenarios, demonstrating key network functions such as collaborative nudging, deorbiting, and just-in-time collision avoidance. A sensitivity analysis further examines how varying the number and distribution of laser platforms a↵ects debris remediation capacity, providing insights into optimizing the performance of space-based laser networks.

David O Williams Rogers↗
NASA NTRS1997

ALDF Data Retrieval Algorithms for Validating the Optical Transient Detector (OTD) and the Lightning Imaging Sensor (LIS)

A linear algebraic solution is provided for the problem of retrieving the location and time of occurrence of lightning ground strikes from in Advanced Lightning Direction Finder (ALDF) network. The ALDF network measures field strength, magnetic bearing, and arrival time of lightning radio emissions and solutions for the plane (i.e.. no Earth curvature) are provided that implement all of these measurements. The accuracy of the retrieval method is tested using computer-simulated data sets and the relative influence of bearing and arrival time data on the outcome of the final solution is formally demonstrated. The algorithm is sufficiently accurate to validate NASA's Optical Transient Detector (OTD) and Lightning Imaging System (LIS). We also introduce a quadratic planar solution that is useful when only three arrival time measurements are available. The algebra of the quadratic root results are examined in detail to clarify what portions of the analysis region lead to fundamental ambiguities in source location. Complex root results are shown to be associated with the presence of measurement errors when the lightning source lies near an outer sensor baseline of the ALDF network. For arbitrary noncollinear network geometries and in the absence of measurement errors, it is shown that the two quadratic roots are equivalent (no source location ambiguity) on the outer sensor baselines. The accuracy of the quadratic planar method is tested with computer-generated data sets and the results are generally better than those obtained from the three station linear planar method when bearing errors are about 2 degrees.

Koshak, W. J.↗
DOE OSTI2023

Design, execution, and interpretation of plant RNA-seq analyses

Genomics has transformed our understanding of the genetic architecture of traits and the genetic variation present in plants. Here, we present a review of how RNA-seq can be performed to tackle research challenges addressed by plant sciences. We discuss the importance of experimental design in RNA-seq, including considerations for sampling and replication, to avoid pitfalls and wasted resources. Approaches for processing RNA-seq data include quality control and counting features, and we describe common approaches and variations. Though differential gene expression analysis is the most common analysis of RNA-seq data, we review multiple methods for assessing gene expression, including detecting allele-specific gene expression and building co-expression networks. With the production of more RNA-seq data, strategies for integrating these data into genetic mapping pipelines is of increased interest. Finally, special considerations for RNA-seq analysis and interpretation in plants are needed, due to the high genome complexity common across plants. By incorporating informed decisions throughout an RNA-seq experiment, we can increase the knowledge gained.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2020

On Development of Three-Dimensional Visualization Capabilities in Glenn Research Center Communication Analysis Suite

With NASA’s upcoming mission to return to the Moon sustainably by 2024 and using that success as a means to step onto the barren world of Mars, it remains more important than ever to conduct research and planning as thoroughly and efficiently as possible. In a mission as complex as landing humans onto another celestial body, a network of orbiting satellites and ground stations must accurately and reliably communicate with each other, enabling crucial data communications throughout the mission. Visualizing this important data communication increases the understanding of the data and can accelerate analyses efforts. The purpose of this software development is to create an interactive visualization with data taken MATLAB® scripts in the GRC Communication Analysis Suite that is easy to understand, can show all necessary data, and display the data accurately. The main types of data to visualize are from the State Propagation, Line of Sight and Dynamic Link Margin scripts. These all show positions and orbits of satellites and ground stations, while the Line of Sight data shows when they have the ability to communicate with each other based on their respective antenna positions and fields of view. Additionally, the Dynamic Link Margin mode color-codes the communication link performance onto the Line of Sight access lines. Visualization requires a graphics language that is easily accessible, has the needed features, and able to easily read data produced by the GRC Communication Analysis Suite MATLAB® scripts. ThreeJS, a graphics library for Web Graphics Library, coded in JavaScript was selected for the visualization. The next part of the software development was to move the data from MATLAB® to the JavaScript. The best way to accomplish this was to implement a MATLAB® function converting the output data of the scripts to a JavaScript Object Notation file. A key part of the development was creating the visualization within JavaScript and ThreeJS to visualize any combination of planets, moons, orbits, satellites, ground stations, line of sight links, and handle future features without changing major parts of the code. The current visualization capability runs directly from MATLAB®, and can dynamically create any scene. This software development currently supports the lunar communications analysis underway by NASA, and can be easily expanded upon in the future to aid any analysis requirements to help plan current and future space missions.

Visualization↗
NASA NTRS2000

Data Retrieval Algorithms for Validating the Optical Transient Detector and the Lightning Imaging Sensor

A linear algebraic solution is provided for the problem of retrieving the location and time of occurrence of lightning ground strikes from an Advanced Lightning Direction Finder (ALDF) network. The ALDF network measures field strength, magnetic bearing, and arrival time of lightning radio emissions. Solutions for the plane (i.e., no earth curvature) are provided that implement all of these measurements. The accuracy of the retrieval method is tested using computer-simulated datasets, and the relative influence of bearing and arrival time data an the outcome of the final solution is formally demonstrated. The algorithm is sufficiently accurate to validate NASA:s Optical Transient Detector and Lightning Imaging Sensor. A quadratic planar solution that is useful when only three arrival time measurements are available is also introduced. The algebra of the quadratic root results are examined in detail to clarify what portions of the analysis region lead to fundamental ambiguities in sc)iirce location, Complex root results are shown to be associated with the presence of measurement errors when the lightning source lies near an outer sensor baseline of the ALDF network. For arbitrary noncollinear network geometries and in the absence of measurement errors, it is shown that the two quadratic roots are equivalent (no source location ambiguity) on the outer sensor baselines. The accuracy of the quadratic planar method is tested with computer-generated datasets, and the results are generally better than those obtained from the three-station linear planar method when bearing errors are about 2 deg.

Koshak, W. J.↗
DOE OSTI2021

Optimal Energy Scheduling and Sensitivity Analysis for Integrated Power-Water-Heat Systems

The conventionally independent power, water, and heating networks are becoming more tightly connected, which motivates their joint optimal energy scheduling to improve the overall efficiency of an integrated energy system. However, such a joint optimization is known as a challenging problem with complex network constraints and couplings of electric, hydraulic, and thermal models that are nonlinear and nonconvex. We formulate an optimal power-water-heat flow (OPWHF) problem and develop a computationally efficient heuristic to solve it. The proposed heuristic decomposes OPWHF into subproblems, which are iteratively solved via convex relaxation and convex-concave procedure. Simulation results validate that the proposed framework can improve operational flexibility and social welfare of the integrated system, wherein the water and heating networks respond as virtual energy storage to time-varying energy prices and solar photovoltaic generation. Moreover, we perform sensitivity analysis to compare two modes of heating network control: by flow rate and by temperature. Our results reveal that the latter is more effective for heating networks with a wider space of pipeline parameters.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRSDate not supplied

Systems Health Monitoring: Integrating FMEA into Bayesian Networks

The foreseeable high traffic density suggests that a large number of electric propulsion systems will enter the airspace, and that they will also operate at high frequency, e.g., large number of take offs and landings per unit time. The reliability of such critical systems is therefore key to ensure high safety standards in the low-altitude airspace. Diagnostic systems, which aim at identifying incipient faults, can mitigate unexpected failures or lower-than-expected reliability by performing early fault detection by monitoring the systems. A key element of fault diagnosis is fault detection and isolation (FDI), which complexity increases with the complexity of the system itself, namely the number of subsystems and components, interactions among sub-systems, and the number of sensors available. The proposed approach leverages combination of failure mode and effect analysis (FMEA) integrated with Bayesian networks, thus introducing dependability structures into a diagnostic framework to aid FDI. Faults and failure events from the FMEA are mapped within a Bayesian network, where network edges replicate the links embedded within FMEAs. The integrated framework enables the fault isolation process by identifying the probability of occurrence of specific faults or root causes given evidence observed through sensor signals. In this work, sub systems of Urban Air Mobility (UAM) type vehicle like avionics, structures, power-train etc. are taken into account to show the approach at the system level. This work integrates early design phase in the development of UAM type vehicles with diagnostic tools, which are often developed later in the product life-cycle, or retrofitted at a later time on systems. Failure mode and effect analysis (FMEA) derived for the system in the design phase is embedded within a Bayesian network (BN).

UAM↗
DOE OSTI2019

ADVERT: An Asynchronous Runtime for Fine-Grained Network Systems

The Data Vortex Network, a novel fine-grained high-radix interconnect, provides the performance and injection rates required by the fine-grained, unpredictable communication patterns of irregular applications. This paper presents ADVERT, an asynchronous runtime system that provides performance and productivity for the fine-grained Data Vortex Network. ADVERT integrates a lightweight memory manager (DVMem) for the user accessible SRAM integrated in the network interface, and a communication library (DVComm) that implements active messaging primitives (remote execution, and, based on this, get and put routines). ADVERT hides the complexity of controlling all the network hardware features through the low-level Data Vortex programming interface, while providing comparable performance. We discuss ADVERT's design and present an analysis of three exemplar irregular kernels (Triangle Count, Page Rank, and GUPS). ADVERT can provide the communication substrate required to build emerging higher level asynchronous many tasking runtimes and partitioned global address space libraries on top of the Data Vortex Network.

Friese, Ryan D.↗
DOE OSTI2024

WEC as a multiport

SAND2025-00555O WEC as a multiport is a software tool that simplifies the modeling and design of ocean wave energy converters (WECs) using a multi-port network framework in the frequency domain. Users can simulate the dynamic interactions between WECs and ocean waves, optimizing energy extraction and system performance. This tool supports the analysis of complex wave energy systems, aiding in the development of efficient and effective WEC designs. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & 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 DE-NA0003525.

Coe, Ryan↗
DOE OSTI2025

Synthetic Scientific Image Generation with VAE, GAN, and Diffusion Model Architectures

Generative AI (genAI) has emerged as a powerful tool for synthesizing diverse and complex image data, offering new possibilities for scientific imaging applications. This review presents a comprehensive comparative analysis of leading generative architectures, ranging from Variational Autoencoders (VAEs) to Generative Adversarial Networks (GANs) on through to Diffusion Models, in the context of scientific image synthesis. We examine each model's foundational principles, recent architectural advancements, and practical trade-offs. Our evaluation, conducted on domain-specific datasets including microCT scans of rocks and composite fibers, as well as high-resolution images of plant roots, integrates both quantitative metrics (SSIM, LPIPS, FID, CLIPScore) and expert-driven qualitative assessments. Results show that GANs, particularly StyleGAN, produce images with high perceptual quality and structural coherence. Diffusion-based models for inpainting and image variation, such as DALL-E 2, delivered high realism and semantic alignment but generally struggled in balancing visual fidelity with scientific accuracy. Importantly, our findings reveal limitations of standard quantitative metrics in capturing scientific relevance, underscoring the need for domain-expert validation. We conclude by discussing key challenges such as model interpretability, computational cost, and verification protocols, and discuss future directions where generative AI can drive innovation in data augmentation, simulation, and hypothesis generation in scientific research.

Generative Adversarial Networks↗
NASA NTRS1987

Analysis of a Four-Reflector S/X-Band Antenna

Physical optics accounts for near field, cross polarization, and higher-order modes. Report presents physical-optics analysis of four-reflector, 64-m antennas of Deep Space Network. Analysis thorough and detailed. Report has instructional value as example for designers of large microwave dishes with subreflectors and involving reflector surfaces with hyperboloidal, paraboloidal, ellipsoidal, and more complex shapes.

Cha, Alan G.↗
NASA NTRS2022

The expanding network of mineral chemistry throughout earth history reveals global shifts in crustal chemistry during the Proterozoic.

Earth surface redox conditions are intimately linked to the co-evolution of the geosphere and biosphere. Minerals provide a record of Earth’s evolving surface and interior chemistry in geologic time due to many diferent processes (e.g. tectonic, volcanic, sedimentary, oxidative, etc.). Here, we show how the bipartite network of minerals and their shared constituent elements expanded and evolved over geologic time. To further investigate network expansion over time, we derive and apply a novel metric (weighted mineral element electronegativity coefcient of variation; wMEECV) to quantify intra-mineral electronegativity variation with respect to redox. We fnd that element electronegativity and hard soft acid base (HSAB) properties are central factors in mineral redox chemistry under a wide range of conditions. Global shifts in mineral element electronegativity and HSAB associations represented by wMEECV changes at 1.8 and 0.6 billion years ago align with decreased continental elevation followed by the transition from the intermediate ocean and glaciation eras to postglaciation, increased atmospheric oxygen in the Phanerozoic, and enhanced continental weathering. Consequently, network analysis of mineral element electronegativity and HSAB properties reveal that orogenic activity, evolving redox state of the mantle, planetary oxygenation, and climatic transitions directly impacted the evolving chemical complexity of Earth’s crust.

Eli K. Moore↗
DOE OSTI2026

Optimizing Cryo-Focused Pyrolysis GC/MS for Tracing Soil Organic Matter Across Diverse Ecosystems

The cycling of organic matter in terrestrial soils and sediments is central to a range of biogeochemical processes that regulate nutrient cycling, crop productivity, trace gas emissions, and contaminant transport. Pyrolysis-gas chromatography/mass spectrometry (py-GC/MS) is a powerful tool for characterizing bulk soil organic matter (SOM) at the molecular level. In this study, we used a cryo-focused py-GC/MS system to analyze soil samples from seven diverse ecosystems: vernal pool, prairie pothole, temperate forest, tropical forest, tundra, wildfire-affected boreal forest, and grassland. We addressed a key bottleneck in molecular-level SOM characterization by developing an automated data analysis pipeline to optimize py-GC/MS and complementary evolved gas analysis/mass spectrometry (EGA/MS) methods, incorporating advanced tools for peak deconvolution, developing a custom compound class library, and implementing fragmentation spectrum-based molecular networking for the first time. This improved workflow was applied to soil samples from all seven ecosystems, including multiple depths and density fractions. Our findings demonstrate that ecosystem type plays a dominant role in shaping compositional differences in SOM. We also identified trends in the source of SOM compounds (e.g., microbial vs plantderived) across soil depth and density fractions, which are critical for understanding persistence and turnover of SOM. Our molecular networking analysis indicated that although many compounds are widespread across ecosystems, others are restricted to specific environments, such as wetlands. This underscores the utility of molecular-level data in elucidating the complexity of SOM composition and the environmental drivers that shape it. Such molecular-level insights can deepen our knowledge of biogeochemical SOM cycles.

54 ENVIRONMENTAL SCIENCES↗