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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

DEIMoS: An Open-Source Tool for Processing High-Dimensional Mass Spectrometry Data

We present DEIMoS: Data Extraction for Integrated Multidimensional Spectrometry, a Python application programming interface and command-line tool for high-dimensional mass spectrometry data analysis workflows, offering ease of development and access to efficient algorithmic implementations. Functionality includes feature detection, feature alignment, collision cross section calibration, isotope detection, and MS/MS spectral deconvolution, with the output comprising detected features aligned across study samples and characterized by mass, CCS, tandem mass spectra, and isotopic signature. Notably, DEIMoS operates on N-dimensional data, largely agnostic to acquisition instrumentation: algorithm implementations utilize all dimensions simultaneously to (i) offer greater separation between features, improving detection sensitivity, (ii) increase alignment/feature matching confidence among datasets, and (iii) mitigate convolution artifacts in tandem mass spectra. We demonstrate DEIMoS with LC-IMS-MS/MS data, demonstrating the advantages of a multidimensional approach in each data processing step.

Colby, Sean M↗
DOE OSTI2021

Optical Microscopy-Guided Laser Ablation Electrospray Ionization Ion Mobility Mass Spectrometry: Ambient Single Cell Metabolomics with Increased Confidence in Molecular Identification

Single cell analysis is a field of increasing interest as new tools are continually being developed to understand intercellular differences within large cell populations. Laser-ablation electrospray ionization mass spectrometry (LAESI-MS) is an emerging technique for single cell metabolomics. Over the years, it has been validated that this ionization technique is advantageous for probing the molecular content of individual cells in situ. Here, we report the integration of a microscope into the optical train of the LAESI source to allow for visually informed ambient in situ single cell analysis. Additionally, we have coupled this ‘LAESI microscope’ to a drift-tube ion mobility mass spectrometer to enable separation of isobaric species and allow for the determination of ion collision cross sections in conjunction with accurate mass measurements. This combined information helps provide higher confidence for structural assignment of molecules ablated from single cells. Here, we show that this system enables the analysis of the metabolite content of Allium cepa epidermal cells with high confidence structural identification together with their spatial locations within a tissue.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Similarity Downselection: Finding the n Most Dissimilar Molecular Conformers for Reference-Free Metabolomics

Computational methods for creating in silico libraries of molecular descriptors (e.g., collision cross sections) are becoming increasingly prevalent due to the limited number of authentic reference materials available for traditional library building. These so-called “reference-free metabolomics” methods require sampling sets of molecular conformers in order to produce high accuracy property predictions. Due to the computational cost of the subsequent calculations for each conformer, there is a need to sample the most relevant subset and avoid repeating calculations on conformers that are nearly identical. The goal of this study is to introduce a heuristic method of finding the most dissimilar conformers from a larger population in order to help speed up reference-free calculation methods and maintain a high property prediction accuracy. Finding the set of the n items most dissimilar from each other out of a larger population becomes increasingly difficult and computationally expensive as either n or the population size grows large. Because there exists a pairwise relationship between each item and all other items in the population, finding the set of the n most dissimilar items is different than simply sorting an array of numbers. For instance, if you have a set of the most dissimilar n = 4 items, one or more of the items from n = 4 might not be in the set n = 5. An exact solution would have to search all possible combinations of size n in the population exhaustively. We present an open-source software called similarity downselection (SDS), written in Python and freely available on GitHub. SDS implements a heuristic algorithm for quickly finding the approximate set(s) of the n most dissimilar items. We benchmark SDS against a Monte Carlo method, which attempts to find the exact solution through repeated random sampling. We show that for SDS to find the set of n most dissimilar conformers, our method is not only orders of magnitude faster, but it is also more accurate than running Monte Carlo for 1,000,000 iterations, each searching for set sizes n = 3–7 out of a population of 50,000. We also benchmark SDS against the exact solution for example small populations, showing that SDS produces a solution close to the exact solution in these instances. Using theoretical approaches, we also demonstrate the constraints of the greedy algorithm and its efficacy as a ratio to the exact solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Measurements of W + W − production cross-sections in pp collisions at $\sqrt{s}=13$ TeV with the ATLAS detector

Measurements of W + W − → e ± νμ ∓ ν production cross-sections are presented, providing a test of the predictions of perturbative quantum chromodynamics and the electroweak theory. The measurements are based on data from pp collisions at $\sqrt{s}$ = 13 TeV recorded by the ATLAS detector at the Large Hadron Collider in 2015–2018, corresponding to an integrated luminosity of 140 fb −1 . The number of events due to top-quark pair production, the largest background, is reduced by rejecting events containing jets with b-hadron decays. An improved methodology for estimating the remaining top-quark background enables a precise measurement of W + W − cross-sections with no additional requirements on jets. The fiducial W + W − cross-section is determined in a maximum-likelihood fit with an uncertainty of 3.1%. The measurement is extrapolated to the full phase space, resulting in a total W + W − cross-section of 127 ± 4 pb. Differential cross-sections are measured as a function of twelve observables that comprehensively describe the kinematics of W + W − events. The measurements are compared with state-of-the-art theory calculations and excellent agreement with predictions is observed. A charge asymmetry in the lepton rapidity is observed as a function of the dilepton invariant mass, in agreement with the Standard Model expectation. A CP-odd observable is measured to be consistent with no CP violation. Limits on Standard Model effective field theory Wilson coefficients in the Warsaw basis are obtained from the differential cross-sections.

Accelerator Physics↗
DOE OSTI2026

Vibrationally resolved cross sections for proton collisions with hydrogen molecules

The semi-classical molecular convergent close-coupling approach has been applied to proton collisions with molecular hydrogen in the ground electronic and vibrational state. Cross sections for electron loss and electron capture agree well with the experimental data in the intermediate energy range where coupling between electronic reaction channels is strong and previously available calculations produce inconsistent results. Results for elastic scattering and total excitation are compared with effective one-electron coupled-channel calculations, showing that accurate target structure makes an important difference to these cross sections at intermediate energies. The excitation cross sections are calculated using both the fixed-nuclei and adiabatic-nuclei approximations for transitions from the $X^1Σ^+_{\textrm{g}}$ state to the $B^1Σ^+_{\textrm{u}}$, $B'$$^1Σ^+_{\textrm{u}}$, $B''$$^1Σ^+_{\textrm{u}}$, $EF$$^1Σ^+_{\textrm{g}}$, $GK$$^1Σ^+_{\textrm{g}}$, $H$$^1Σ^+_{\textrm{g}}$, $C$$^1Π_{\textrm{u}}$, $D$$^1Π_{\textrm{u}}$, $D'$$^1Π_{\textrm{u}}$, $I$$^1Π_{\textrm{u}}$, and $J$$^1Δ_{\textrm{g}}$ states for proton energies from to keV. We find significant differences between the present ab initio calculations and the equivelocity scaled electron-scattering data that is currently used for collisional-radiative modelling. Furthermore, the adiabatic-nuclei calculations enable us to resolve the final vibrational level after excitation, producing a complete set of cross sections for excitation of ground-state molecular hydrogen for all electronic states up to $n = 3$, where $n$ is the united-atoms-limit principle quantum number.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Measurement of $\mathrm{t\bar t}$ normalised multi-differential cross sections in pp collisions at $\sqrt s=13$ TeV, and simultaneous determination of the strong coupling strength, top quark pole mass, and parton distribution functions

Normalised multi-differential cross sections for top quark pair ($\mathrm{t\overline{t}}$) production are measured in proton-proton collisions at a centre-of-mass energy of 13 TeV using events containing two oppositely charged leptons. The analysed data were recorded with the CMS detector in 2016 and correspond to an integrated luminosity of 35.9 fb$^{-1}$. The double-differential $\mathrm{t\overline{t}}$ cross section is measured as a function of the kinematic properties of the top quark and of the $\mathrm{t\overline{t}}$ system at parton level in the full phase space. A triple-differential measurement is performed as a function of the invariant mass and rapidity of the $\mathrm{t\overline{t}}$ system and the multiplicity of additional jets at particle level. The data are compared to predictions of Monte Carlo event generators that complement next-to-leading-order (NLO) quantum chromodynamics (QCD) calculations with parton showers. Together with a fixed-order NLO QCD calculation, the triple-differential measurement is used to extract values of the strong coupling strength $\alpha_S$ and the top quark pole mass ($m_\mathrm{T}^\text{pole}$) using several sets of parton distribution functions (PDFs). Furthermore, a simultaneous fit of the PDFs, $\alpha_S$, and $m_\mathrm{T}^\text{pole}$ is performed at NLO, demonstrating that the new data have significant impact on the gluon PDF, and at the same time allow an accurate determination of $\alpha_S$ and $m_\mathrm{T}^\text{pole}$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Measurement of differential ZZ + jets production cross sections in pp collisions at $ \sqrt{s} $ = 13 TeV

Diboson production in association with jets is studied in the fully leptonic final states, pp → (Z/γ$^{*}$)(Z/γ$^{*}$) + jets → 2ℓ2ℓ′ + jets, (ℓ, ℓ′ = e or μ) in proton-proton collisions at a center-of-mass energy of 13 TeV. The data sample corresponds to an integrated luminosity of 138 fb$^{−1}$ collected with the CMS detector at the LHC. Differential distributions and normalized differential cross sections are measured as a function of jet multiplicity, transverse momentum p$_{T}$, pseudorapidity η, invariant mass and ∆η of the highest-p$_{T}$ and second-highest-p$_{T}$ jets, and as a function of invariant mass of the four-lepton system for events with various jet multiplicities. These differential cross sections are compared with theoretical predictions that mostly agree with the experimental data. However, in a few regions we observe discrepancies between the predicted and measured values. Further improvement of the predictions is required to describe the ZZ+jets production in the whole phase space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Results on elastic cross sections in proton–proton collisions at $\sqrt{s}$ = 510 GeV with the STAR detector at RHIC

We report results on an elastic cross section measurement in proton–proton collisions at a center-of-mass energy $\sqrt{s}$ = 510 GeV, obtained with the Roman Pot setup of the STAR experiment at the Relativistic Heavy Ion Collider (RHIC). The elastic differential cross section is measured in the four-momentum transfer squared range 0.23 ≤ −t ≤ 0.67 GeV 2 . This is the only measurement of the proton-proton elastic cross section in this t range for collision energies above the Intersecting Storage Rings (ISR) and below the Large Hadron Collider (LHC) colliders. We find that a constant slope B does not fit the data in the aforementioned t range, and we obtain a much better fit using a second-order polynomial for B(t). This is the first measurement below the LHC energies for which the non-constant behavior B(t) is observed. The t dependence of B is also determined using six subintervals of t in the STAR measured t range, and is in good agreement with the phenomenological models. The measured elastic differential cross section dσ/dt agrees well with the results obtained at $\sqrt{s}$ = 540 GeV for proton–antiproton collisions by the UA4 experiment. We also determine that the integrated elastic cross section within the STAR t-range is σ$^{fid}_{el}$ = 462.1 ± 0.9(stat.) ± 1.1(syst.) ± 11.6(scale) μb.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Measurement of the $H \rightarrow \gamma \gamma $ and $H \rightarrow ZZ^* \rightarrow 4 \ell $ cross-sections in $pp$ collisions at $\sqrt{s}=13.6$ TeV with the ATLAS detector

The inclusive Higgs boson production crosssection is measured in the di-photon and the Z Z* → 4$\ell$ decay channels using 31.4 and 29.0 fb –1 of pp collision data respectively, collected with the ATLAS detector at a centreof-mass energy of $\sqrt{s}$ = 13.6 TeV. To reduce the model dependence, the measurement in each channel is restricted to a particle-level phase space that closely matches the channel’s detector-level kinematic selection, and it is corrected for detector effects. These measured fiducial cross-sections are σ fid,γγ = $76^{+14}_{–13}$ fb, and $σ_{\text{fid,4}\ell}$ = 2.80 ± 0.74 fb, in agreement with the corresponding Standard Model predictions of 67.6±3.7 fb and 3.67±0.19 fb. Assuming Standard Model acceptances and branching fractions for the two channels, the fiducial measurements are extrapolated to the full phase space yielding total cross-sections of σ (pp → H) = $67^{+12}_{–11}$ pb and 46±12 pb at 13.6 TeV from the di-photon and Z Z* → 4$\ell$ measurements respectively. The two measurements are combined into a total cross-section measurement of σ (pp → H) = 58.2±8.7 pb, to be compared with the Standard Model prediction of σ (pp → H) SM = 59.9 ± 2.6 pb.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Measurement of the $t\bar{t} t\bar{t}$ production cross section in pp collisions at $ \sqrt{s} $ = 13 TeV with the ATLAS detector

A measurement of four-top-quark production using proton-proton collision data at a centre-of-mass energy of 13 TeV collected by the ATLAS detector at the Large Hadron Collider corresponding to an integrated luminosity of 139 fb -1 is presented. Events are selected if they contain a single lepton (electron or muon) or an opposite-sign lepton pair, in association with multiple jets. The events are categorised according to the number of jets and how likely these are to contain b-hadrons. A multivariate technique is then used to discriminate between signal and background events. The measured four-top-quark production cross section is found to be 26$^{+17}_{-15}$ fb, with a corresponding observed (expected) significance of 1.9 (1.0) standard deviations over the background-only hypothesis. The result is combined with the previous measurement performed by the ATLAS Collaboration in the multilepton final state. The combined four-top-quark production cross section is measured to be 24$^{+7}_{-6}$ fb, with a corresponding observed (expected) signal significance of 4.7 (2.6) standard deviations over the background-only predictions. It is consistent within 2.0 standard deviations with the Standard Model expectation of 12.0 ± 2.4 fb.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Generation and optimization of cross-sections for electron-C 4 F 7 N collisions

Abstract A complete and consistent set of electron-neutral collision cross-sections for the novel insulating gas C 4 F 7 N is reported. The set is composed of a combination of cross-sections previously reported in literature, optimized via a genetic algorithm in conjunction with a multi-term Boltzmann equation solver, and calculatedab initiousing the R-matrix code Quantemol-EC. The finalized set accurately reproduces reported macroscopic rate and transport coefficients as well as Townsend coefficients and critical electric field strengths in C 4 F 7 N and its mixtures with nitrogen, carbon dioxide, and argon.

Physics↗
DOE OSTI2024

Design considerations for colliders using co-moving beams for fusion cross section research

Collisions between beams moving in the same direction but with different velocities allow for low center of mass energy collisions with higher energy beams. These types of systems lend themselves to fusion interactions since they require low center of mass kinetic energies but can benefit from higher energies in the constituent beams. Here we cover the design considerations for a machine that could study these types of interactions. Furthermore, we especially highlight reactants that can be stored and collided in a single ring, using a collision timing system known as gear-changing, which could allow for a proof-of-concept experiment in an existing machine.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Measurement of prompt open-charm production cross sections in proton-proton collisions at $$ \sqrt{s} $$ = 13 TeV

The production cross sections for prompt open-charm mesons in proton-proton collisions at a center-of-mass energy of 13 TeV are reported. The measurement is performed using a data sample collected by the CMS experiment corresponding to an integrated luminosity of 29 nb-1. The differential production cross sections of the D *± , D ± , and D 0 $(\bar{D}^0)$ mesons are presented in ranges of transverse momentum and pseudorapidity 4 < pT < 100 GeV and |η| < 2.1, respectively. The results are compared to several theoretical calculations and to previous measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Charm fragmentation fractions and $\mathbf {c\overline{c}}$ cross section in p–Pb collisions at $\mathbf {\sqrt{s _{NN}}=5.02 TeV}$

The total charm-quark production cross section per unit of rapidity dσ($\mathbf {c\overline{c}}$)/dy, and the fragmentation fractions of charm quarks to different charm-hadron species f(c → h c ), are measured for the first time in p–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV at midrapidity (–0.96 < y < 0.04 in the centre-of-mass frame) using data collected by ALICE at the CERN LHC. The results are obtained based on all the available measurements of prompt production of ground-state charm-hadron species: D 0 , D + , D$^{+}_{s}$, and J/ψ mesons, and Λ$^{+}_{c}$ and $Ξ$$^{0}_{c}$ baryons. The resulting cross section is dσ($\mathbf {c\overline{c}}$)/dy = 219.6 ± 6.3 (stat.) $^{+10.5}_{–11.8}$ (syst.) $^{+8.3}_{–2.9}$ (extr.) ± 5.4 (BR) ± 4.6 (lumi.) ± 19.5 (rapidity shape) + 15.0 (Ω$^{0}_{c}$) mb, which is consistent with a binary scaling of pQCD calculations from pp collisions. The measured fragmentation fractions are compatible with those measured in pp collisions at $\sqrt{s_{NN}}$ = 5.02 and 13 TeV, showing an increase in the relative production rates of charm baryons with respect to charm mesons in pp and p–Pb collisions compared with e + e – and e – p collisions. The p T -integrated nuclear modification factor of charm quarks, R pPb ($\mathbf {c\overline{c}}$) = 0.91 ± 0.04 (stat.) $^{+0.08}_{–0.09}$ (syst.) $^{+0.05}_{–0.03}$ (extr.) ± 0.03 (lumi.), is found to be consistent with unity and with theoretical predictions including nuclear modifications of the parton distribution functions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Measurements of the $Z$ 0 /$γ$* cross section and transverse single spin asymmetry in 510 GeV $p$ + $p$ collisions

The differential cross section for Z 0 production, measured as a function of the boson’s transverse momentum (p T ), provides important constraints on the evolution of the transverse momentum dependent parton distribution functions (TMDs). The transverse single spin asymmetry (TSSA) of the Z 0 is sensitive to one of the polarized TMDs, the Sivers function, which is predicted to have the opposite sign in p + p → W/Z + X from that which enters in semi-inclusive deep inelastic scattering. In this Letter, the STAR Collaboration reports the first measurement of the Z 0 /γ* differential cross section as a function of its p T in p+p collisions at a center-of-mass energy of 510 GeV, together with the Z 0 /γ* total cross section. We also report the measurement of Z 0 /γ* TSSA in transversely polarized p+p collisions at 510 GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Novel cross section ratios as possible signals of saturation in ultraperipheral collisions

We propose new cross section ratios in ultraperipheral A + A and p + A collisions (UPCs) as a potential experimental signal of saturation physics. We consider the ratio R 1 of elastic vector meson photoproduction cross section to the inclusive hadron or jet photoproduction cross section. The ratio can be measured in the γ + A and γ + p collisions taking place in the UPCs. We label the ratios R 1 ( A ) and R 1 ( p ) , respectively. Constructing the double ratio R UPC ( A ) = R 1 ( A ) / R 1 ( p ) , and performing a small- x calculation both in the quasiclassical approximation and by including small- x evolution, we observe that R UPC ( A ) exhibits a markedly different dependence on the nuclear atomic number inside and outside the saturation region. This result indicates that R UPC ( A ) and R 1 ( A ) measurements in UPCs may help in the experimental searches for the evidence of saturation physics. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Measurement of the double-differential inclusive jet cross section in proton-proton collisions at $\sqrt{s}$ = 5.02 TeV

The inclusive jet cross section is measured as a function of jet transverse momentum pT and rapidity y. The measurement is performed using proton-proton collision data at $\sqrt{s}$ = 5.02 TeV, recorded by the CMS experiment at the LHC, corresponding to an integrated luminosity of 27.4 pb −1 . The jets are reconstructed with the anti-k T algorithm using a distance parameter of R = 0.4, within the rapidity interval |y| < 2, and across the kinematic range 0.06 < p T < 1 TeV. The jet cross section is unfolded from detector to particle level using the determined jet response and resolution. The results are compared to predictions of perturbative quantum chromodynamics, calculated at both next-to-leading order and next-to-next-to-leading order. The predictions are corrected for nonperturbative effects, and presented for a variety of parton distribution functions and choices of the renormalization/factorization scales and the strong coupling α S .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗