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DOE OSTI2025

A universal language for finding mass spectrometry data patterns

Despite being information rich, the vast majority of untargeted mass spectrometry data are underutilized; most analytes are not used for downstream interpretation or reanalysis after publication. The inability to dive into these rich raw mass spectrometry datasets is due to the limited flexibility and scalability of existing software tools. Here, in this study, we introduce a new language, the Mass Spectrometry Query Language (MassQL), and an accompanying software ecosystem that addresses these issues by enabling the community to directly query mass spectrometry data with an expressive set of user-defined mass spectrometry patterns. Illustrated by real-world examples, MassQL provides a data-driven definition of chemical diversity by enabling the reanalysis of all public untargeted metabolomics data, empowering scientists across many disciplines to make new discoveries. MassQL has been widely implemented in multiple open-source and commercial mass spectrometry analysis tools, which enhances the ability, interoperability and reproducibility of mining of mass spectrometry data for the research community.

Damiani, Tito [Czech Academy of Sciences (CAS), Pr↗

DOE OSTI2024

The beyond-halo mass effects of the cosmic web environment on galaxies

ABSTRACT Galaxy properties primarily depend on their host halo mass. Halo mass, in turn, depends on the cosmic web environment. We explore if the effect of the cosmic web on galaxy properties is entirely transitive via host halo mass, or if the cosmic web has an effect independent of mass. The secondary galaxy bias, sometimes referred to as ‘galaxy assembly bias’, is the beyond-mass component of the galaxy–halo connection. We investigate the link between the cosmic web environment and the secondary galaxy bias in simulations. We measure the secondary galaxy bias through the following summary statistics: projected two-point correlation function, $w_{\mathrm{p}}(r_{\mathrm{p}})$, and counts-in-cylinders statistics, $P(N_{\mathrm{CIC}})$. First, we examine the extent to which the secondary galaxy bias can be accounted for with a measure of the environment as a secondary halo property. We find that the total secondary galaxy bias preferentially places galaxies in more strongly clustered haloes. In particular, haloes at fixed mass tend to host more galaxies when they are more strongly associated with nodes or filaments. This tendency accounts for a significant portion, but not the entirety, of the total secondary galaxy bias effect. Secondly, we quantify how the secondary galaxy bias behaves differently depending on the host halo proximity to nodes and filaments. We find that the total secondary galaxy bias is relatively stronger in haloes more associated with nodes or filaments. We emphasize the importance of removing halo mass effects when considering the cosmic web environment as a factor in the galaxy–halo connection.

Astronomy & Astrophysics↗

DOE OSTI2024

Impact of recent updates to neutrino oscillation parameters on the effective Majorana neutrino mass in 0 ν β β decay

We investigate how recent updates to neutrino oscillation parameters and the sum of neutrino masses influence the sensitivity of neutrinoless double-beta ( 0 ν β β ) decay experiments. Incorporating the latest cosmological constraints on the sum of neutrino masses and laboratory measurements on oscillations, we determine the sum of neutrino masses for both the normal hierarchy (NH) and the inverted hierarchy (IH). Our analysis reveals a narrow range for the sum of neutrino masses, approximately 0.06 eV / c 2 for NH and 0.102 eV / c 2 for IH. Utilizing these constraints, we calculate the effective Majorana masses for both NH and IH scenarios, establishing the corresponding allowed regions. Importantly, we find that the minimum neutrino mass is nonzero, as constrained by the current oscillation parameters. Additionally, we estimate the half-life of 0 ν β β decay using these effective Majorana masses for both NH and IH. Our results suggest that upcoming ton-scale experiments will comprehensively explore the IH scenario, while 100-ton-scale experiments will effectively probe the parameter space for the NH scenario, provided the background index can achieve 1 event/kton-year in the region of interest. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2025

Understanding the Quadrupole Mass Filter and Testing a High-Resolution QMS RGA for ITER

A common type of residual gas analyzer is the quadrupole mass spectrometer. One of the main components within this instrument is a mass filter known as the quadrupole. It is responsible for the selective throughput of the ionized gas particles - by ascending mass number - prior to ion impacts on the analyzer (or detector) surface from which the ion current signal is generated for processing. However, the quadrupole is not fully described in relation to the electric field characteristics and the function as an ion mass separator. This paper describes the basic origins of the electrical design, the intricate assembly criteria, and performance of the quadrupole within the spectrometer. A specialized quadrupole mass spectrometer is part of a configuration for a diagnostic gas analyzer system planned for ITER, a fusion research machine. It has a verified capability, essential as a diagnostic criterion for this reactor project, to successfully deconvolute the mass signals of Helium-4 and deuterium (reactor fuel exhaust gases, separated by only 0.026 atomic mass units), down to a relative three-percent concentration of the former gas. The associated preliminary testing, performed at the Oak Ridge National Laboratory, is also addressed. Finally, one of the key parameters used to express gas concentration, the relative sensitivity factor, will be explained, including an evaluation of dependency on other variables.

Marcus, Chris [ORNL] (ORCID:0000000190139636)↗

DOE OSTI2025

Physics-driven Explosions of Stripped High-mass Stars: Synthetic Light Curves and Spectra of Stripped-envelope Supernovae with Broad Light Curves

Stripped-envelope supernovae (SESNe) represent a significant fraction of core-collapse supernovae, arising from massive stars that have shed their hydrogen and, in some cases, helium envelopes. The origins and explosion mechanisms of SESNe remain a topic of active investigation. In this work, we employ radiative-transfer simulations to model the light curves and spectra of a set of explosions of single, solar-metallicity, massive Wolf–Rayet stars with ejecta masses ranging from 4 to 11 M ⊙ , which were computed from a turbulence-aided and neutrino-driven explosion mechanism. We analyze these synthetic observables to explore the impact of varying ejecta mass and helium content on observable features. We find that the light curve shape of these progenitors with high ejecta masses is consistent with observed SESNe with broad light curves but not the peak luminosities. The commonly used analytic formula based on rising bolometric light curves overestimates the ejecta mass of these high-initial-mass progenitor explosions by a factor of up to 2.6. In contrast, the calibrated method by Haynie et al., which relies on late-time decay tails, reduces uncertainties to an average of 20% within the calibrated ejecta mass range. Spectroscopically, the He I 1.083 μm line remains prominent even in models with as little as 0.02 M ⊙ of helium. However, the strength of the optical He I lines is not directly proportional to the helium mass but instead depends on a complex interplay of factors such as the 56 Ni distribution, composition, and radiation field. Thus, producing realistic helium features requires detailed radiative transfer simulations for each new hydrodynamic model.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Beyond $Δm^2$: Absolute Mass Sensitivity in Neutrino Oscillations

Conventional wisdom says that neutrino oscillations measure only mass-squared differences and not the absolute neutrino mass scale. This is true, however, only at leading order in the expansion parameters $m_i/E$, the ratios of the neutrino masses $m_i$ ($i=1,2,3$) to the neutrino energy $E$. At next-to-leading order, the oscillation phase includes terms proportional to $m_i^4-m_j^4 = Δm^2_{ij}(m_i^2+m_j^2)$, and is therefore sensitive to the absolute mass scale. In this paper, we derive the next-to-leading-order corrections using a wave-packet treatment and taking into account the neutrino-production kinematics. We then apply this result to reactor antineutrinos and find that the JUNO experiment is sensitive to neutrino masses of a few hundred keV. While not competitive with existing bounds from beta decay, electron capture, and cosmology, neutrino oscillations provide a novel, complementary probe of the neutrino mass scale, with sensitivity to a different combination of neutrino masses.

Alves, Gustavo F.S. [Fermilab; Argonne; Northweste↗

DOE OSTI2025

High and Ultra-High Temperature Reaction Kinetics by Single Nanoparticle Mass Spectrometry

Methodology is presented for non-destructive, optically-detected single nanoparticle (NP) mass spectrometry, with the goal of extracting surface reaction kinetics for single NPs at high temperatures. Methods for determining the NP charge, mass, and temperature as a function of time are discussed, and the data are used to extract both the absolute kinetics for mass change, as well as the efficiencies of the surface processes that cause them. Factors that contribute to the uncertainties in absolute and relative mass determination, and in the resulting kinetic parameters, are discussed. The method allows the NP-to-NP variations in initial reactivity to be measured directly, along with the time evolution of reactivity resulting from NP structural/compositional changes that occur under reaction conditions. The strengths and limitations of single nanoparticle mass spectrometry as a high temperature surface kinetics tool are discussed in the context of sublimation and O2 oxidation kinetics experiments for single hafnium (Hf) NPs at temperatures ranging above 2400 K. The Hf oxidation kinetics are compared to analogous oxidation experiments for silicon, graphite, and carbon black NPs. In all four cases, the oxidation chemistry was dominated by processes that result in net mass loss, and the distinct mechanisms responsible are discussed. All four NPs also eventually passivated, i.e., the efficiencies for oxidative etching decreased by at least two orders of magnitude, relative to the initial efficiencies. Furthermore, the passivation mechanisms, which are quite different for carbon, compared to silicon or hafnium, are discussed. Carbon NP passivation is attributed to structural isomerization leading to fully coordinated, fullerene-like NP surfaces, while for silicon and hafnium, passivation results from delayed formation of an oxide layer, triggered by accumulation of oxygen in the NP sub-surface region.

36 MATERIALS SCIENCE↗

DOE OSTI2025

The structure of quark mass corrections in the gg → HH amplitude at high-energy

The leading and next-to-leading order QCD predictions for Higgs boson pair production at hadron colliders suffer from a significant mass renormalisation scheme uncertainty related to the choice of the top-quark mass. The functional dependence of the result on the value of the intermediate quark mass can be understood in the high-energy limit using the Method of Regions and the tools of Soft-Collinear Effective Theory. In this work, we study the origin of the sizeable logarithmic mass corrections in the gg → HH amplitudes at leading and next-to-leading power in the limit s, |t|, |u| ≫ ${m}_t^2$ ≫ ${m}_H^2$. We argue that the mass corrections follow a predictable factorised pattern that can be exploited to simplify their computation. We present results for the leading power leading logarithmic corrections, our analysis leads to a significant reduction in the theoretical uncertainty of the double Higgs production amplitudes at scattering energies ≳ 1 TeV due to the top-quark mass scheme.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Analysis of an irradiated uranium sample for source attribution without chemical separation using microplasma ionization and ultrahigh resolution mass spectrometry

The use of element isotope ratios has great potential in not only determining the reactor type used to produce plutonium (Pu) but also in determining the burnup and the time since irradiation. While a powerful nuclear forensic technique, determining element isotope ratios is complicated by severe isobaric interferences when performed on typical inductively coupled plasma mass spectrometers. Such analyses require extensive chemical separations prior to analysis to alleviate the inter-elemental isobars. Ultrahigh mass resolution spectrometry provides a potential alternative, greatly reducing the complexity of sample preparation and turnaround times for these critical measurements. To demonstrate the power of the approach, a sample of irradiated, depleted uranium was analyzed with the liquid sampling—atmospheric pressure glow discharge ion source coupled to an Orbitrap mass spectrometer. The Orbitrap is augmented with an external data acquisition system, Spectroswiss’s FTMS-Booster X2T, allowing collection of extended ion transients, providing higher mass resolution. In using this approach, the 150 Sm/ 149 Sm and 152 Sm/ 149 Sm isotope ratios were found to be within 20% of predicted values without any chemical separations and without mass bias corrections. In addition, the 240 Pu/ 239 Pu isotope ratio was determined, free from the 238 UH + interferences common to the ICP-MS platforms, while at the same time allowing for the determination of U isotopic signatures. While these demonstrative results are from a single sample, the advantages of the microplasma/ultrahigh mass resolution approach to intra-element isotope ratio determinations are clear.

Fuel burnup↗

DOE OSTI2026

Taming nuclear mass models with Gaussian processes

We propose a new set of nuclear mass predictions based on multiple theoretical mass models. By employing Gaussian process regression with the Matérn kernel, we achieved root-mean-square (rms) deviations below 100 keV for the training dataset. The best-performing mass models achieved rms deviations below 150 keV for the new precise mass data from AME2020, whereas the ensemble average showed robust performance across the nuclear chart. Our approach uniquely combines: (1) systematic refinement of eight mass models through their residuals, (2) physics-informed features, including magic numbers, nucleon parity numbers, neutron excess, and nuclear collectivity, and (3) theory-to-theory validation demonstrating robust extrapolation capability. We find that the Matérn kernel provides superior uncertainty quantification compared to the RBF kernel, with a length-scale analysis revealing enhanced inter-nuclei correlations. We provide complete mass predictions for all unknown nuclides in AME2020, offering valuable constraints for nuclear structure studies and astrophysical modeling when used with proper uncertainty propagation.

Gaussian processes↗

DOE OSTI2026

Single-Particle Isotopic Analysis Using the Liquid Sampling-Atmospheric Pressure Glow Discharge Microplasma Coupled to an Orbitrap Mass Spectrometer

Isotope ratio (IR) determinations on individual particles can provide valuable information relative to the sample, including processing and dating, which could be valuable to geological and nuclear material analysis communities. In comparison to “bulk” measurements, in which all particle information is lost and homogenized within a sample, “particle” measurements allow for fingerprinting and can provide unique insights related to the sample’s nano- and micro- compositions. Furthermore, the complex nature of particles, with potential isobaric interferences from either the matrix or other elements within the same particle, poses a significant analytical challenge for conventional mass spectrometry platforms employed for elemental analysis due to their limited mass resolution. Presented here is the first demonstration of an ultrahigh resolution method for single particle (SP) isotopic analysis using the liquid sampling-atmospheric pressure glow discharge (LS-APGD) microplasma ionization source coupled to an Orbitrap mass spectrometer and FTMS Booster X2T acquisition/processing system. For proof of concept, well-characterized CeO 2 microparticles with a nominal diameter of 1.0 μm were analyzed at a mass resolution of ∼330,000. Important instrumental parameters were optimized to enable the detection of single particles. The 142 Ce/ 140 Ce ratio of individual particles and the population average were determined and compared to an SP inductively coupled plasma time-of-flight mass spectrometry (ICP-TOF-MS) analysis. The isotopic accuracy and precision were determined by two methods and found to be in good agreement with the SP-ICP-TOF-MS method, with the linear regression slope method providing a more accurate ratio, showing a ∼1.4% relative difference from the ratio determined from a particle digest. The encouraging performance of the method was further supported by a determined detection limit of 2.9 fg ( 142 Ce). The developed method is anticipated to overcome many of the challenges posed by isobaric interferences encountered in conventional mass spectrometry techniques when analyzing real-world samples for particle isotopic composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Uncertainty quantification of mass models using ensemble Bayesian model averaging

Developments in the description of the masses of atomic nuclei have led to various nuclear mass models that provide predictions for masses across the whole chart of nuclides. These mass models play an important role in understanding the synthesis of heavy elements in the rapid neutron capture ( r ) process. However, it is still a challenging task to estimate the size of uncertainty associated with the predictions of each mass model. In this work, a method called ensemble Bayesian model averaging (EBMA) is introduced to quantify the uncertainty of one-neutron separation energies (S 1 n ) which are directly relevant in the calculations of r -process observables. Here, this Bayesian method provides a natural way to perform model averaging, selection, and uncertainty quantification, by combining the mass models as a mixture of normal distributions whose parameters are optimized against the experimental data, employing the Markov chain Monte Carlo method using the no-u-turn sampler. The EBMA model optimized with all the experimental S 1 n from the AME2003 nuclides are shown to provide reliable uncertainty estimates when tested with the new data in the AME2020.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Mass-Energy Compensation Effect of 3$\alpha$ Hamiltonian

The 3α phenomenological model describes the structure of the carbon-12 nucleus as a cluster of three alpha particles. This model includes a pairwise α–α interaction and a three-body force. To fit the three-body potential, the 12 C data are used, while ensuring that the pair potential reproduces the α–α scattering data. Alternatively, the mass-energy compensation (MEC) effect can be used to simulate the effect of the three-body potential by adjusting the mass of the α particle within the effective-mass approach. We demonstrate the MEC effect for the 3α ground state by numerically solving the differential Faddeev equation, in which the α–α interaction is described by the Ali-Bodmer potential. The effective masses of α particles are evaluated for the ground and excited 0 + and bound 2 + states. Here, we demonstrate a coupling between the ground and first excited 0 + states, indicated by an anti-crossing of these energy levels in the energy–mass coordinates. A correspondence between the effective mass and a three-body potential is demonstrated. We discuss the results of the 0$^{+}_{2}$ calculations for various models of the α–α interaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

SPRUCE FT-ICR MS, Bulk Chemistry, and Mass Loss from Litter Decomposition Study in Experimental Plots, Marcell Experimental Forest, Minnesota, 2015-2017

This dataset contains molecular, bulk chemical, and mass loss measurements from a litter decomposition study at the Spruce and Peatland Responses Under Changing Environments (SPRUCE) experimental site within the Marcell Experimental Forest in northern Minnesota, USA. This site is in a Sphagnum spp. ombrotrophic bog forest. Litterbags were deployed into the peat in September 2015 across three warming levels (+0, +4.5, and +9°C) under ambient and elevated carbon dioxide (CO₂ - +500 ppm) and retrieved after roughly 0.5, 1, and 2 years of field incubation (2015-09-23 to 2017-08-02). Litterbags containing six peatland litter types: black spruce needles (Picea mariana - SPL), spruce fine roots (SPR), Sphagnum angustifolium (ANG), Sphagnum magellanicum (MAG), Labrador tea leaves (Rhododendron groenlandicum - LTL), and Labrador tea roots (LTR). Molecular composition of water-soluble organic matter extracts was characterized using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS) at 9.4 Tesla, operated in negative ion mode with electrospray ionization, providing molecular formula assignments and compound-class distributions across the decomposition time series. Bulk chemical characterization included elemental analysis (percent carbon, nitrogen, and phosphorus) and Fourier Transform Infrared Spectroscopy (FTIR) to quantify functional group composition. Litter mass loss was tracked gravimetrically at each retrieval interval, expressed as percent mass remaining relative to initial dry mass for each litter type and treatment combination. These data are valuable for understanding how vegetation shifts driven by increased atmospheric CO2 and temperature in peatlands alter litter inputs and organic matter stabilization trajectories, with implications for projecting and modeling peatland carbon cycling. This dataset contains two data files in comma-separated value (.csv) format. Additional metadata are provided: two data dictionaries and a file-level metadata file in comma separate (.csv) format and a user guide in PDF (*.pdf) format.

decomposition↗

DOE OSTI2025

Recent Advances in Scalable, High‐Mass Loaded Electrodes for Grid‐Scale Energy Storage

Abstract The increasing electrification of daily life as well as the intermittent characteristic of renewable energy sources require viable solutions for grid‐scale energy storage. Critical considerations for grid storage applications are electrode mass loading and electrode thickness as these features govern battery pack energy density, an important factor in determining manufacturing costs. For this reason, there is increased interest in finding new ways of creating electrodes with high mass loading. In this review, various high‐mass loading fabrication approaches are considered for positive electrode materials used in batteries. The benchmark used for high mass loading is above 20 mg cm −2 , which is higher than the practical limit of conventional tape‐cast electrodes. Several different electrode approaches are described including templating, laser patterning, direct ink writing, and electrodeposition. A variety of materials are covered with the most prominent being LiFe(PO 4 ) (LFP), LiCoO 2 (LCO), and MnO 2 . In research to date, scalable electrochemical performance has been achieved with mass loadings over 100 mg cm −2 . Areal capacities as high as 14.7 mAh cm −2 at 1.82 mA cm −2 have been achieved in non‐aqueous electrolytes and 9.8 mAh cm −2 at 10 mA cm −2 in aqueous electrolytes. These results establish that the mass loading of electrodes can be scaled up without compromising their electrochemical properties.

White, Makena [Department of Materials Science and↗

DOE OSTI2026

Measurement of the top-quark mass using decays with a J/ψ meson at s=13 TeV with the ATLAS detector

The top-quark mass is measured using top-quark decays producing an isolated lepton and J/ψ meson reconstructed in its μ+μ− decay mode. The data sample was recorded with the ATLAS detector in proton-proton collisions at a centre-of-mass energy of s=13$$ \sqrt{s}=13 $$ TeV during Run 2 of the Large Hadron Collider, corresponding to an integrated luminosity of 140 fb−1. The measurement is based on the invariant mass m(ℓμ+μ−) of the system made of the isolated lepton ℓ from the W boson decay and the non-isolated μ+μ− pair from a J/ψ decay of a b-hadron, exploiting its sensitivity to the top-quark mass. An unbinned maximum-likelihood fit to the m(ℓμ+μ−) distribution is performed to extract the top-quark mass. The top-quark mass is measured to be mtop = 172.17 ± 0.80 (stat) ± 0.81 (syst) ± 1.07 (recoil) GeV, with a total uncertainty of 1.56 GeV. The third uncertainty arises from changing the dipole parton shower gluon-recoil scheme used in top-quark decays.

Aad, G↗

DOE OSTI2026

Search for higgsinos in compressed mass spectra using low-momentum tracks in pp collisions at s=13 TeV with the ATLAS detector

This paper presents two searches for the electroweak production of higgsinos with compressed mass spectra using 140 fb−1 of s=13$$ \sqrt{s}=13 $$ TeV proton-proton collision data collected by the ATLAS experiment at the Large Hadron Collider. Events are required to feature an energetic jet, large missing transverse momentum, and at least one low-momentum charged particle that serves as a candidate higgsino decay product. In the first search, targeting higgsino mass splittings in the range of 0.3–1 GeV, the higgsinos are expected to predominantly decay into pions that are identified as low-momentum charged particles with large transverse impact parameters due to the long higgsino lifetime (cτ ≈ ?(0.1–10 mm)), and neural networks are used to discriminate between signal and background processes. The second search targets larger mass splittings in the range of 1–3 GeV, where the higgsinos are expected to decay promptly into low-momentum leptons, one of which is identified by dedicated low-momentum electron or muon taggers based on neural networks utilising tracking and calorimeter information. No significant excess above the Standard Model prediction is observed in either search and the results are interpreted within simplified models, to set lower limits on the masses of the higgsino-like charginos and neutralinos. Together, these searches exclude chargino masses below 126 GeV at 95% confidence level for mass splittings between the chargino and lightest neutralino in the range of 0.3–2 GeV. This represents the first ATLAS constraints in a portion of this parameter space and surpasses the limits previously set by other experiments.

Aad, G↗

DOE OSTI2024

A potential model study of the nucleon's charge and mass radius

We study the charge and mass distributions within a nucleon and compute the associated squared radii based on a potential model approach. Different constituent quark configurations such as Δ, Y, and quark-diquark are considered and compared, with model parameters calibrated by experimental measurements of the proton and neutron charge radius. The results suggest that while the charge radius is dictated by quark dynamics, the mass radius is strongly influenced by nonperturbative QCD contributions to a nucleon's mass that are not sensitive to the constituent quarks. As a result, the mass radius could become substantially different from the charge radius. The obtained nucleon mass distributions of different configurations are further used for simulations of the initial conditions in heavy ion collisions. Furthermore, the computed eccentricities ε 2 and ε 3 are found to demonstrate a considerable sensitivity to the input nucleon profiles, especially to the mass radius in the peripheral region as well as for systems with fewer participants.

Gallimore, Daniel [Indiana University, Bloomington↗