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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Mechanistic mass transfer in hollow fiber membrane solvent extraction for bio-based isobutanol

Membrane solvent extraction (MSE) has emerged as a promising method for selectively recovering bioproducts from complex aqueous streams. Bio-isobutanol, a next-generation feedstock for biofuel, remains challenging to recover because of its low concentration and the presence of inhibitory substances. This study explores the potential of hollow fiber (HF) MSE for bio-isobutanol recovery and systematically examines the coupled effects of fiber packing, shell-side flow dynamics, and aqueous chemistry on performance. A resistance-in-series model is applied to understand mass transfer in the HF MSE modules, quantify local resistances, and validate overall performance. The results show that increasing the fiber packing provides a larger interfacial area but induces poor flow distribution and channeling, hindering effective isobutanol transport. Meanwhile, increasing the shell-side velocity improves isobutanol recovery due to reductions in the boundary layer thickness. The presence of salts, added to mimic fermentation broth, increases the partition coefficient through salting-out effects, further improving isobutanol flux. A modified correlation for the shell-side mass transfer coefficient (k s,ϕ+v ), integrating geometric and hydrodynamic effects, was developed and validated. The proposed model achieves highly predictive accuracy (r 2 = 0.9808) across a wide range of conditions, outperforming previous models. The findings provide mechanistic insight into the interaction of geometric packing, hydrodynamics, and chemistry in governing mass transfer in HF MSE. Overall, this work demonstrates the potential of HF MSE for efficient bio-isobutanol recovery and also provides practical guidelines on critical factors (packing fraction, partition coefficient, and shell-side velocity), aiding in the design and scaling of MSE systems for resource recovery.

Aqueous chemistry↗
DOE OSTI2022

Three-dimensional feature matching improves coverage for single-cell proteomics based on ion mobility filtering

Single-cell proteomics (scProteomics) promises to advance our understanding of cell functions within complex biological systems. However, a major challenge of current methods is their inability to identify and provide accurate quantitative information for low abundance proteins. Herein, we describe an ion mobility-enhanced mass spectrometry acquisition and peptide identification method, TIFF (Transferring Identification based on FAIMS Filtering), to improve the sensitivity and accuracy of label-free scProteomics. TIFF extends the ion accumulation times for peptide ions by filtering out singly charged ions. The peptide identities are assigned by a three-dimensional MS1 feature matching approach (retention time, accurate mass, and FAIMS compensation voltage). TIFF method enabled unbiased proteome analysis to a depth of >1,700 proteins in single HeLa cells with >1,100 proteins consistently identified. As a demonstration, we applied the TIFF method to obtain temporal proteome profiles of >150 single murine macrophage cells during lipopolysaccharide stimulation and identified time-dependent proteome changes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Diffstar: a fully parametric physical model for galaxy assembly history

We present Diffstar, a smooth parametric model for the in situ star formation history (SFH) of galaxies. The Diffstar model is distinct from traditional SFH models because it is parametrized directly in terms of basic features of galaxy formation physics. Diffstar includes ingredients for: the halo mass assembly history; the accretion of gas into the dark matter halo; the fraction of gas that is eventually transformed into stars, ϵ ms ; the time-scale over which this transformation occurs, τ cons ; and the possibility that some galaxies will experience a quenching event at time t q , and may subsequently experience rejuvenated star formation. We show that our model is sufficiently flexible to describe the average stellar mass histories of galaxies in both the IllustrisTNG (TNG) and UniverseMachine (UM) simulations with an accuracy of ~0.1 dex across most of cosmic time. We use Diffstar to compare TNG to UM in common physical terms, finding that: (i) star formation in UM is less efficient and burstier relative to TNG; (ii) UM galaxies have longer gas consumption time-scales, relative to TNG; (iii) rejuvenated star formation is ubiquitous in UM, whereas quenched TNG galaxies rarely experience sustained rejuvenation; and (iv) in both simulations, the distributions of ϵ ms , τ cons , and t q share a common characteristic dependence upon halo mass, and present significant correlations with halo assembly history. Finally, we conclude with a discussion of how Diffstar can be used in future applications to fit the SEDs of individual observed galaxies, as well as in forward-modelling applications that populate cosmological simulations with synthetic galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

D 3 -creatine dilution for skeletal muscle mass measurement: historical development and current status

The French chemist Michel Eugène Chevreul discovered creatine in meat two centuries ago. Extensive biochemical and physiological studies of this organic molecule followed with confirmation that creatine is found within the cytoplasm and mitochondria of human skeletal muscles. Two groups of investigators exploited these relationships five decades ago by first estimating the creatine pool size in vivo with 14 C and 15 N labelled isotopes. Skeletal muscle mass (kg) was then calculated by dividing the creatine pool size (g) by muscle creatine concentration (g/kg) measured on a single muscle biopsy or estimated from the literature. This approach for quantifying skeletal muscle mass is generating renewed interest with the recent introduction of a practical stable isotope (creatine-(methyl-d 3 )) dilution method for estimating the creatine pool size across the full human lifespan. The need for a muscle biopsy has been eliminated by assuming a constant value for whole-body skeletal muscle creatine concentration of 4.3 g/kg wet weight. The current single compartment model of estimating creatine pool size and skeletal muscle mass rests on four main assumptions: tracer absorption is complete; tracer is all retained; tracer is distributed solely in skeletal muscle; and skeletal muscle creatine concentration is known and constant. Three of these assumptions are false to varying degrees. Not all tracer is retained with urinary isotope losses ranging from 0% to 9%; an empirical equation requiring further validation is used to correct for spillage. Not all tracer is distributed in skeletal muscle with non-muscle creatine sources ranging from 2% to 10% with a definitive value lacking. Lastly, skeletal muscle creatine concentration is not constant and varies between muscles (e.g. 3.89–4.62 g/kg), with diets (e.g. vegetarian and omnivore), across age groups (e.g. middle-age, ~4.5 g/kg; old-age, 4.0 g/kg), activity levels (e.g. athletes, ~5 g/kg) and in disease states (e.g. muscular dystrophies, <3 g/kg). Some of the variability in skeletal muscle creatine concentrations can be attributed to heterogeneity in the proportions of wet skeletal muscle as myofibres, connective tissues, and fat. These observations raise serious concerns regarding the accuracy of the deuterated-creatine dilution method for estimating total body skeletal muscle mass as now defined by cadaver analyses of whole wet tissues and in vivo approaches such as magnetic resonance imaging. A new framework is needed in thinking about how this potentially valuable method for measuring the creatine pool size in vivo can be used in the future to study skeletal muscle biology in health and disease.

body composition↗
DOE OSTI2022

Ch3MS-RF: a random forest model for chemical characterization and improved quantification of unidentified atmospheric organics detected by chromatography–mass spectrometry techniques

Abstract. The chemical composition of ambient organic aerosols plays a critical role in driving their climate and health-relevant properties and holds important clues to the sources and formation mechanisms of secondary aerosol material. In most ambient atmospheric environments, this composition remains incompletely characterized, with the number of identifiable species consistently outnumbered by those that have no mass spectral matches in the literature or the National Institute of Standards and Technology/National Institutes of Health/Environmental Protection Agency (NIST/NIH/EPA) mass spectral databases, making them nearly impossible to definitively identify. This creates significant challenges in utilizing the full analytical capabilities of techniques which separate and generate spectra for complex environmental samples. In this work, we develop the use of machine learning techniques to quantify and characterize novel, or unidentifiable, organic material. This work introduces Ch3MS-RF (Chemical Characterization by Chromatography–Mass Spectrometry Random Forest Modeling), an open-source, R-based software tool, for efficient machine-learning-enabled characterization of compounds separated in chromatography–mass spectrometry applications but not identifiable by comparison to mass spectral databases. A random forest model is trained and tested on a known 130 component representative external standard to predict the response factors of novel environmental organics based on position in volatility–polarity space and mass spectrum, enabling the reproducible, efficient, and optimized quantification of novel environmental species. Quantification accuracy on a reserved 20 % test set randomly split from the external standard compound list indicates that random forest modeling significantly outperforms the commonly used methods in both precision and accuracy, with a median response factor percent error of −2 %, for modeled response factors, compared to > 15 %, for typically used proxy assignment-based methods. Chemical properties modeling, evaluated on the same reserved 20 % test set and an extrapolation set of species identified in ambient organic aerosol samples collected in the Amazon rainforest, also demonstrate robust performance. Extrapolation set property prediction mean absolute errors for carbon number, oxygen to carbon ratio (O : C), average carbon oxidation state (OSc‾), and vapor pressure are 1.8, 0.15, 0.25, and 1.0 (log(atm)), respectively. Extrapolation set out-of-sample R2 for all properties modeled are above 0.75, with the exception of vapor pressure. While predictive performance for vapor pressure is less robust compared to the other chemical properties modeled, random-forest-based modeling was significantly more accurate than other commonly used methods of vapor pressure prediction, decreasing the mean vapor pressure prediction error to 0.24 (log(atm)) from 0.55 (log(atm)) (chromatography-based vapor pressure prediction) and 1.2 (log(atm)) (chemical formula-based vapor pressure prediction). The random forest model significantly advances an untargeted analysis of the full scope of chemical speciation yielded by two-dimensional gas chromatography (GCxGC-MS) techniques and can be applied to gas chromatography coupled with electron ionization mass spectrometry (GC-MS) as well. It enables the accurate estimation of key chemical properties commonly utilized in the atmospheric chemistry community, which may be used to more efficiently identify important tracers for further individual analysis and to characterize compound populations uniquely formed under specific ambient conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Could Microplasma Ionization and Ultrahigh Mass Resolution Alleviate Chemical Separations for Elemental and Isotopic Analysis?

At the extremes, all analytical spectrometric measurements are limited by the resolution of the spectrometer system. Spectral overlaps, isobars in the case of mass spectrometry, can lead to the implementation of complex and time-consuming chemical separations to alleviate those interferences. In the area of elemental/isotopic mass spectrometry, use of sector-field instruments can provide a mass resolution of ~10,000, but still necessitate chemical separations. Described here is the coupling of the liquid sampling-atmospheric pressure glow discharge (LS-APGD) microplasma to ultra-high resolution Orbitrap mass analyzer systems to yield mass resolution values ranging from 70k to 1M. Resolution of this order, with commensurate improvements in precision and accuracy, holds the promise to affect elemental/isotopic determinations without the need for chemical separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

An Evaluation of Actinide Reactivity with CO 2 , O 2 , and O 2 /He Gases using Inductively Coupled Plasma Tandem Mass Spectrometry: Application to Simultaneous Measurement of 241 Am/ 241 Pu Ratios in Unseparated Complex Matrices

Accurate actinide measurements are critical within the field of nuclear science. Traditional methods for actinide quantification require time-consuming sample processing prior to analysis. There is a need for rapid analytical techniques that still maintain a high degree of accuracy. In this work, actinide reactivity was assessed for multiple oxygen-containing reaction gases using quadrupole inductively coupled plasma tandem mass spectrometry (Q-ICP-MS/MS) to evaluate actinide analysis in complex sample matrices without analyte-matrix separation. A novel method was developed to measure 241 Am/ 241 Pu in complex sample matrices using O 2 /He reaction gas with no matrix removal or analyte pre-concentration. This inline method reduces matrix-derived polyatomic interferences that complicate traditional ICP-MS analyses by mass-shifting to 241 Am 16 O + and 241 Pu 16 O 2 + , allowing Am and Pu to be mass separated for simultaneous analysis. While mass shifting is efficient, a small portion of Am + (<1.3%) and Pu + (<1.4%) react to from AmO 2 + and PuO + , respectively. Therefore, a mass balance approach was used, in combination with reactivity determined from 242 Pu and 243 Am standard solutions, to correct for residual 241 PuO + and 241 AmO 2 + . The method was validated by measuring 241 Am/ 241 Pu in Pu isotope standards CRM-136 and CRM-137 (separated in March/April 1970 and February 2022, respectively) in both neat solutions and complex matrices containing diluted soil (NIST SRM 2711a, >1000 µg·g -1 ). Method detection limits of 15.9 and 9.6 fg·g -1 were determined for 241 Am and 241 Pu, respectively, and 241 Am/ 241 Pu ratios were measured with accuracies within <3.5%. In conclusion, this work presents the first direct analysis of 241 Am/ 241 Pu in unseparated complex matrices, advancing capabilities for rapid actinide measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Development of a Novel Magnesium Alloy for Thixomolding® of Automotive Components (Final Report)

Magnesium (Mg) alloy die-castings are increasingly used in the automobile industry to achieve cost effective mass reduction, especially in systems where multiple components can be integrated into a single thin wall die-casting. However, there are several component quality restrictions in thin-walled Mg die castings, including variability in dimensional accuracy, part-to-part variation in mechanical properties, and porosity in the final part, which has limited the continued growth of die-cast components in the automobile industry. An alternative to die-casting is the process of thixomolding®. While the die-casting process relies on filling a mold at high speeds with the alloy in the completely molten state, the thixomolding® process fills a mold with a thixotropic alloy in a semi-solid slurry state at a temperature between the liquidus and solidus temperatures. Ideally, the material should be ~30–65% solid rather than being completely liquid at the beginning of the injection process. Advantages of the thixomolding® process include a finer grain structure, lower porosity, improved dimensional accuracy, improved part-to part consistency, improved mechanical properties, particularly ductility in the component, the ability to reduce wall thickness for mass savings, and longer tool life due to lower process temperatures. The objective of this collaborative project between Oak Ridge National Laboratory, FCA US LLC, and Leggera Technologies was to develop one or more novel Mg alloys more suitable for thixomolding® automotive structural components than the current die-casting alloys used for this process. The primary interest was to improve ductility while maintaining tensile and fatigue strengths, as these are properties that are critical for use in body and chassis structural applications. Since good corrosion resistance is also desirable for this application, this property was also considered when evaluating promising alloy compositions. An initial evaluation of existing components thixomolded® using AM60 was performed and microstructure, and tensile properties were evaluated for the baseline alloy. Targets were established for ease of processing (characterized by the melting range defined as the difference between the liquidus and the solidus), strength, and ductility. Computational modeling was used to identify promising alloys and selected alloys were cast in laboratory scale heats. Properties measured from laboratory scale heats were used to down-select two alloys for further evaluation and component fabrication. Two alloys were prepared in industrial scale heats, cut into small pieces (chips), and thixomolding® trials were initiated. Trial components were successfully fabricated using one alloy composition, but it was concluded that further refinement of the thixomolding® process parameters are required to successfully fabricate component using second alloy. Microstructure and mechanical properties were evaluated on the material removed from the fabricated component and properties were compared to the baseline alloy. Although mechanical properties of the alloys showed improvement over the baseline alloy, it was determined that modifications to the thixomolding® process would result in better microstructure control with further improvement in properties leading to successful commercialization. A provisional patent application has already been filed on the new alloys developed as part of the project.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Influence of printing parameters on the mechanical behavior of 3D-printed SS316L parts manufactured using laser hot wire directed energy deposition

Hybrid manufacturing combines the simultaneous benefits of additive manufacturing (complex geometries, part consolidation, and mass customization) with the advantages of subtractive manufacturing (superior surface finish and enhanced dimensional accuracies) by integrating a suite of complementary traditional processes into a base platform of additive manufacturing. The use of hybrid technology has grown in recent years given its capabilities on repairing metallic structures, producing parts with conformal cooling features, and manufacturing functionally graded products. These kinds of capabilities are of great interest to the medical implant, energy, automotive, maritime, and aerospace industry sectors, among many other fields. This work investigated the mechanical properties of stainless steel (SS) 316L as a function of different tool paths strategies using an integrated 5-axis CNC hybrid Mazak system with a laser hot wire deposition system (LHWDS). This study includes the evaluation of different printing parameters and their impact on the quality of the printed bead as well as the incorporation of a structure–property material relationship based on the mechanical performance of the manufactured coupons.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Evaluation of dried blood spot sampling for verification of exposure to chemical threat agents

Abstract Purpose Exposure to chemical threat agents (CTAs), including nerve agents, the vesicating agent sulfur mustard, and opioids, remains a significant threat to warfighter and civilian populations. Definitive analytical methods to verify exposure to CTAs require shipping refrigerated or frozen biomedical samples to reference laboratories for analysis. Logistical and financial burdens arise as the transport of biomedical samples is subject to strict restrictions and complex packaging, which, if done incorrectly, can lead to sample deterioration. The use of dried blood spot (DBS) sampling could provide operational improvements for collecting, storing, and shipping important forensic samples. Therefore, this effort focuses on developing DBS techniques with Mitra® 30-µL volumetric absorptive microsampling (VAMS®) devices for use in CTA exposure verification. Methods VAMS® devices were loaded and dried with human whole blood that was exposed to the metabolites pinacolyl methylphosphonic acid (PMPA), ethyl methylphosphonic acid (EMPA), 1,1’sulfonylbis[2-(methylsulfinyl)ethane] (SBMSE), norfentanyl, norcarfentanil, norsufentanil, and norlofentanil. Following extraction from the VAMS® devices, metabolites were detected using liquid chromatography-tandem mass spectrometry (LC–MS/MS). The methods were validated for performance by assessing sensitivity, precision, accuracy, and recovery. Results These methods were sensitive to 1 ng/mL for SBMSE, 0.5 ng/mL for PMPA, EMPA, and norfentanyl; 0.1 ng/mL for norlofentanil, and 0.05 ng/mL for norsufentanil and norcarfentanil. All methods met acceptable precision and accuracy criteria with favorable recovery. Conclusions These results demonstrated the utility of VAMS® in stabilizing human whole blood and show promise as an improved collection method for verification of exposure to various CTAs.

Toxicology↗
DOE OSTI2023

Realistic application of short-lived fission product delayed neutron, gamma-ray analysis for simultaneous nondestructive trace quantification of U, Pu mixtures on cellulose swipes

Detection and characterization of fissile traces are of interest to the international nuclear nonproliferation community, including the International Atomic Energy Agency. Pre-inspection check samples are analyzed by neutron activation analysis at the High Flux Isotope Reactor operated by the Oak Ridge National Laboratory under the umbrella of the IAEA Network of Analytical Laboratories. The simultaneous quantification of U and Pu mixtures was accomplished using the combined delayed neutron (DN) delayed gamma-ray (DG) method to analyze cellulose swipes with actinide loading <1ng in a blind field trial. The total fissile quantity was measured by the DN counts and the relative proportions of U, Pu were determined by calibration of the 104 Tc / 141 Ba fission product count ratio using known mixtures. The DNDG method demonstrated high accuracy in flagging the presence of 239 Pu in uranium down to <100 pg mass loading. In conclusion, peak significance tests helped to control false positive Pu flagging and simultaneous quantification of U and Pu loading was accomplished on samples that passed the significance tests.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Prospects for Galactic and stellar astrophysics with asteroseismology of giant stars in the TESS continuous viewing zones and beyond

ABSTRACT The NASA Transiting Exoplanet Survey Satellite (NASA-TESS) mission presents a treasure trove for understanding the stars it observes and the Milky Way, in which they reside. We present a first look at the prospects for Galactic and stellar astrophysics by performing initial asteroseismic analyses of bright (G < 11) red giant stars in the TESS southern continuous viewing zone (SCVZ). Using three independent pipelines, we detect νmax and Δν in 41 per cent of the 15 405 star parent sample (6388 stars), with consistency at a level of $\sim \! 2{{\ \rm per\ cent}}$ in νmax and $\sim \! 5{{\ \rm per\ cent}}$ in Δν. Based on this, we predict that seismology will be attainable for ∼3 × 105 giants across the whole sky and at least 104 giants with ≥1 yr of observations in the TESS-CVZs, subject to improvements in analysis and data reduction techniques. The best quality TESS-CVZ data, for 5574 stars where pipelines returned consistent results, provide high-quality power spectra across a number of stellar evolutionary states. This makes possible studies of, for example, the asymptotic giant branch bump. Furthermore, we demonstrate that mixed ℓ = 1 modes and rotational splitting are cleanly observed in the 1-yr data set. By combining TESS-CVZ data with TESS-HERMES, SkyMapper, APOGEE, and Gaia, we demonstrate its strong potential for Galactic archaeology studies, providing good age precision and accuracy that reproduces well the age of high [α/Fe] stars and relationships between mass and kinematics from previous studies based on e.g. Kepler. Better quality astrometry and simpler target selection than the Kepler sample makes this data ideal for studies of the local star formation history and evolution of the Galactic disc. These results provide a strong case for detailed spectroscopic follow-up in the CVZs to complement that which has been (or will be) collected by current surveys.

Mackereth, J. Ted↗
DOE OSTI2025

Physics-Informed Neural Network (PINN) Prediction of Mixed Mass-Heat-Crystallization Limited Methane Hydrate Formation and Dissociation in Micro-Confinement

The creation and use of Physics-Informed Neural Networks (PINNs) for simulating the dynamics of methane hydrate formation and dissociation will be presented. The PINN framework's main benefit is its capacity to impose physical consistency with only a partial comprehension of the governing equations. This makes the algorithm especially useful for systems with little experimental evidence or a lack of theoretical knowledge. A strong basis for forecasting methane hydrate behavior over the verified operating ranges of 30.0-80.9 bar pressure and 1.0-4.0 K sub-cooling conditions is provided by the combination of conductive heat transfer equations and mixed mass-transfer–crystallization kinetics. PINNs were more accurate at predicting the mixed mass-heat-crystallization limited kinetics than conventional Artificial Neural Networks (ANNs), demonstrating remarkable predictive accuracy for methane hydrate production over the ANN model. The efficiency of incorporating physical limitations from first principles into machine learning frameworks for methane hydrate crystallizations is reinforced by these findings. For hydrate-related applications in energy generation, carbon sequestration, and climate modelling, our study establishes PINNs as a computational tool that is both scalable and efficient. The proven capacity to close the gap between conventional physics-based simulations and solely data-driven models creates new opportunities for expedited hydrate research and practical applications.

Hartman, Ryan L [NYU Tandon School of Engineering]↗
DOE OSTI2024

An Expanded Set of Los Alamos OPLIB Tables in MESA: Type-1 Rosseland-mean Opacities and Solar Models

Abstract We present a set of 1194 Type-1 Rosseland-mean opacity tables for four different metallicity mixtures. These new Los Alamos OPLIB atomic radiative opacity tables are an order of magnitude larger in number than any previous opacity table release, and span regimes where previous opacity tables have not existed. For example, the new set of opacity tables expands the metallicity range to Z = 10 −6 to Z = 0.2, which allows improved accuracy of opacities at low and high metallicity, increases the table density in the metallicity range Z = 10 −4 to Z = 0.1 to enhance the accuracy of opacities drawn from interpolations across neighboring metallicities, and adds entries for hydrogen mass fractions between X = 0 and X = 0.1 including X = 10 −2 , 10 −3 , 10 −4 , 10 −5 , 10 −6 that can improve stellar models of hydrogen deficient stars. We implement these new OPLIB radiative opacity tables in MESA and find that calibrated solar models agree broadly with previously published helioseismic and solar neutrino results. We find differences between using the new 1194 OPLIB opacity tables and the 126 OPAL opacity tables range from ≈20% to 80% across individual chemical mixtures, up to ≈8% and ≈15% at the bottom and top of the solar convection zone respectively, and ≈7% in the solar core. We also find differences between standard solar models using different opacity table sources that are on par with altering the initial abundance mixture. We conclude that this new, open-access set of OPLIB opacity tables does not solve the solar modeling problem, and suggest the investigation of physical mechanisms other than the atomic radiative opacity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Field-theoretic analysis of hadronization using soft drop jet mass

One of the greatest challenges in quantum chromodynamics is understanding the hadronization mechanism, which is also crucial for carrying out precision physics with jet substructure. In this paper, we bring together recent advancements in our understanding of nonperturbative structure of the soft drop jet mass based on field theory, with precise perturbative calculations at next-to-next-to-leading logarithmic accuracy of its multidifferential variants. This allows for a model-independent analysis of power corrections associated with hadronization in a systematic manner. We test and calibrate hadronization models and their interplay with parton showers by comparing our universality predictions with various event generators for quark and gluon initiated jets in both lepton-lepton and hadron-hadron collisions. Our findings reveal that hadronization models perform better for quark jets relative to gluon jets. Our results provide a valuable toolbox for precision studies with the soft drop jet mass and pave the way for future analyses using real-world collider data. The stringent constraints derived in our framework are useful for improving the modeling of hadronization and its interplay with parton showers in next-generation event generators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Data for Selected Ion Monitoring for Orbitrap-Based Metabolomics

Orbitrap mass spectrometry in full scan mode enables the simultaneous detection of hundreds of metabolites and their isotope-labeled forms. Yet, sensitivity remains limiting for many metabolites, including low-concentration species, poor ionizers, and low-fractional-abundance isotope-labeled forms in isotope-tracing studies. Here, we explore selected ion monitoring (SIM) as a means of sensitivity enhancement. The analytes of interest are enriched in the orbitrap analyzer by using the quadrupole as a mass filter to select particular ions. In tissue extracts, SIM significantly enhances the detection of ions of low intensity, as indicated by improved signal-to-noise (S/N) ratios and measurement precision. In addition, SIM improves the accuracy of isotope-ratio measurements. SIM, however, must be deployed with care, as excessive accumulation in the orbitrap of similar m/z ions can lead, via space-charge effects, to decreased performance (signal loss, mass shift, and ion coalescence). Ion accumulation can be controlled by adjusting settings including injection time and target ion quantity. Overall, we suggest using a full scan to ensure broad metabolic coverage, in tandem with SIM, for the accurate quantitation of targeted low-intensity ions, and provide methods deploying this approach to enhance metabolome coverage.f

Mass Spectrometry↗
DOE OSTI2024

Detection of Anatoxins in Human Urine by Liquid Chromatography Triple Quadrupole Mass Spectrometry and ELISA

Harmful cyanobacterial blooms are becoming more common and persistent around the world. When in bloom, various cyanobacterial strains can produce anatoxins in high concentrations, which, unlike other cyanobacterial toxins, may be present in clear water. Potential human and animal exposures to anatoxins occur mainly through unintentional ingestion of contaminated algal mats and water. To address this public health threat, we developed and validated an LC-MS/MS method to detect anatoxins in human urine to confirm exposures. Pooled urine was fortified with anatoxin-a and dihydroanatoxin at concentrations from 10.0 to 500 ng/mL to create calibrators and quality control samples. Samples were diluted with isotopically labeled anatoxin and solvent prior to LC-MS/MS analysis. This method can accurately quantitate anatoxin-a with inter- and intraday accuracies ranging from 98.5 to 103% and relative standard deviations < 15%, which is within analytical guidelines for mass spectrometry methods. Additionally, this method qualitatively detects a common degradation product of anatoxin, dihydroanatoxin, above 10 ng/mL. We also evaluated a commercial anatoxin-a ELISA kit for potential diagnostic use; however, numerous false positives were detected from unexposed individual human urine samples. In conclusion, we have developed a method to detect anatoxins precisely and accurately in urine samples, addressing a public health area of concern, which can be applied to future exposure events.

urine↗
DOE OSTI2023

Accuracy and precision of ESI-Orbitrap-IRMS observations of hours to tens of hours via reservoir injection

Here, orbitrap isotope ratio mass spectrometry (Orbitrap-IRMS) has recently been applied to high-precision, natural-abundance isotope ratio measurements of a diverse range of compounds, including amino acids, oxyanions, fatty acids, and metals. These measurements can characterize many isotope ratios simultaneously at high (≈1.0‰) precision. In a successful experiment, observed precision will track the shot-noise limit and be limited by experimental time. Some isotope ratios, for example those involving 17 O in organic compounds or multiply-substituted (‘clumped’) isotopologues, require experimental times of hours to tens of hours to achieve desired precision, while current sample introduction techniques focus on observations on the order of seconds to tens of minutes. In this study, we characterize Orbitrap-IRMS performance for three long duration measurements (individual acquisitions ≥1 h and as long as 24 h) using an automated reservoir injection system coupled to a Q Exactive HF Orbitrap with an electrospray ionization (ESI) source. First, we characterize long-term intra-measurement stability through a 24-h long measurement of acetone. We report the following isotope ratios and precisions (as acquisition errors, errors on the observed ratio within this measurement (σ AE )): 13 C/ 12 C (σ AE = 0.07‰), 17 O/ 16 O (σ AE = 1.1‰), 18 O/ 16 O (σ AE = 0.3‰), and 13 C 13 C/ 12 C (σ AE = 0.65‰). The σ AE of each tracks the shot noise limit throughout and is limited by the challenging conditions (high resolution and low numbers of ions per scan) required for 17 O/ 16 O measurement in the presence of 13 C via Orbitrap. Second, we characterize inter-measurement stability via a sequence of seven 75-min analyses of perchlorate. We observe the following ratios and acquisition errors: 37 Cl/ 35 Cl (σ AE = 0.09‰); 17 O/ 16 O (σ AE = 1.6‰); 18 O/ 16 O (σ AE = 0.7‰), 37 Cl 17 O/ 35 Cl 16 O (σ AE = 2.7‰), and 37 Cl 18 O/ 35 Cl 16 O (σ AE = 1.2‰). However, we find that inter-measurement drift between acquisitions limits our accuracy and precision for standardized measurements (i.e., error on reported δ values) to ≈1‰ for the 37 Cl/ 35 Cl measurement. Hence, the benefits of low σ AE may not be fully realized. Third, we demonstrate accuracy via sample/standard comparisons of a methionine sample with 13 C enrichment of ≈20‰ relative to a known standard. Using a sequence of seven 60-min analyses, we recover the following isotope ratios and standardized precisions (i.e., error on reported δ values, denoted propagated acquisition errors, σ PAE ): 33 S/ 32 S (σ PAE = 1.0‰), 34 S/ 32 S (σ PAE = 0.7‰), 15 N/ 14 N (σ PAE = 2.1‰), 2 H/ 1 H (σ PAE = 3.2‰), 13 C/ 12 C (σ PAE = 0.4‰), 18 O/ 16 O (σ PAE = 1.6‰), & 13 C 13 C/ 12 C (σ PAE = 2.8‰) with confirmation of accurate results for the known 13 C/ 12 C and 13 C 13 C/ 12 C enrichments. Together, our results demonstrate the viability of Orbitrap-IRMS for long duration measurements of diverse sample types via an automated reservoir injection system. Inter-measurement stability remains a challenge; we expect our methods to be most applicable to extended measurements of hard-to-observe properties, such as 17 O in organics and clumped isotopologues.

58 GEOSCIENCES↗