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DOE OSTI2018

Methylxanthine Drug Monitoring with Wearable Sweat Sensors

Drug monitoring plays crucial roles in doping control and precision medicine. It helps physicians tailor drug dosage for optimal benefits, track patients' compliance to prescriptions, and understand the complex pharmacokinetics of drugs. Conventional drug tests rely on invasive blood draws. While urine and sweat are attractive alternative biofluids, the state-of-the-art methods require separate sample collection and processing steps and fail to provide real-time information. In this paper, a wearable platform equipped with an electrochemical differential pulse voltammetry sensing module for drug monitoring is presented. A methylxanthine drug, caffeine, is selected to demonstrate the platform's functionalities. Sweat caffeine levels are monitored under various conditions, such as drug doses and measurement time after drug intake. Elevated sweat caffeine levels upon increasing dosage and confirmable caffeine physiological trends are observed. This work leverages a wearable sweat sensing platform toward noninvasive and continuous point-of-care drug monitoring and management.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

A Comprehensive Analysis of Ontogeny of Renal Drug Transporters: mRNA Analyses, Quantitative Proteomics, and Localization

Human renal membrane transporters play key roles in the disposition of renally cleared drugs and endogenous substrates, but their ontogeny is largely unknown. Using 184 human postmortem frozen renal cortical tissues (preterm newborns to adults) and a subset of 62 tissue samples, we measured the mRNA levels of 11 renal transporters and the transcription factor pregnane X receptor (PXR) with quantitative real‐time polymerase chain reaction, and protein abundance of nine transporters using liquid chromatography tandem mass spectrometry selective reaction monitoring, respectively. Expression levels of p‐glycoprotein, urate transporter 1, organic anion transporter 1, organic anion transporter 3, and organic cation transporter 2 increased with age. Protein levels of multidrug and toxin extrusion transporter 2‐K and breast cancer resistance protein showed no difference from newborns to adults, despite age‐related changes in mRNA expression. Multidrug and toxin extrusion transporter 1, glucose transporter 2, multidrug resistance‐associated protein 2, multidrug resistance‐associated protein 4 (MRP4), and PXR expression levels were stable. Using immunohistochemistry, we found that MRP4 localization in pediatric samples was similar to that in adult samples. Collectively, our study revealed that renal drug transporters exhibited different rates and patterns of maturation, suggesting that renal handling of substrates may change with age.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

A prospective study on myocardial injury after BNT162b2 mRNA COVID ‐19 fourth dose vaccination in healthy persons

Aims To prospectively evaluate the incidence of myocardial injury after the administration of the fourth dose BNT162b2 mRNA vaccine (Pfizer‐BioNTech) against COVID‐19. Methods and results Health care workers who received the BNT162b2 vaccine during the fourth dose campaign had blood samples collected for high‐sensitivity cardiac troponin (hs‐cTn) during vaccine administration and 2–4 days afterward. Vaccine‐related myocardial injury was defined as hs‐cTn elevation above the 99th percentile upper reference limit and >50% increase from baseline measurement. Participants with evidence of myocardial injury underwent assessment for possible myocarditis. Of 324 participants, 192 (59.2%) were female and the mean age was 51.8 ± 15.0 years. Twenty‐one (6.5%) participants had prior COVID‐19 infection, the mean number of prior vaccine doses was 2.9 ± 0.4, and the median time from the last dose was 147 (142–157) days. Reported vaccine‐related adverse reactions included local pain at injection site in 57 (17.59%), fatigue in 39 (12.04%), myalgia in 32 (9.88%), sore throat in 21 (6.48%), headache in 18 (5.5%), fever ≥38°C in 16 (4.94%), chest pain in 12 (3.7%), palpitations in 7 (2.16%), and shortness of breath in one (0.3%) participant. Vaccine‐related myocardial injury was demonstrated in two (0.62%) participants, one had mild symptoms and one was asymptomatic; both had a normal electrocardiogram and echocardiography. Conclusion In a prospective investigation, an increase in serum troponin levels was documented among 0.62% of healthy health care workers receiving the fourth dose BNT162b2 vaccine. The two cases had mild or no symptoms and no clinical sequela. Clinical Trial Registration: ClinicalTrials.gov Identifier: NCT05308680.

Levi, Nir↗

DOE OSTI2018

Patterns of iron and siderophore distributions across the California Current System

Coastal upwelling of nutrients and metals along eastern boundary currents fuels some of the most biologically productive marine ecosystems. Although iron is a main driver of productivity in many of these regions, iron cycling and acquisition by microbes remain poorly constrained, in part due to the unknown composition of organic ligands that keep bioavailable iron in solution. We investigated organic ligand composition in discrete water samples collected across the highly productive California Coastal upwelling system. Siderophores were observed in distinct nutrient regimes at concentrations ranging from 1 pM to 18 pM. Near the shallow continental shelf, ferrioxamine B was observed in recently upwelled, high chlorophyll surface waters while synechobactins were identified within nepheloid layers at 60–90 m depth. In offshore waters characterized by intermediate chlorophyll, iron, and nitrate concentrations, we found amphibactins and an unknown siderophore with a molecular formula of C 33 H 58 O 8 N 5 Fe. Highest concentrations were measured in the photic zone, however, amphibactins were also found in waters as deep as 1500 m. The distribution of siderophores provides evidence for microbial iron deficiency across a range of nutrient regimes and indicates siderophore production and acquisition is an important strategy for biological iron uptake in iron limited coastal systems. Polydisperse humic ligands were also detected throughout the water column and were particularly abundant near the benthic boundary. Our results highlight the fine-scale spatial heterogeneity of metal ligand composition in an upwelling environment and elucidate distinct sources that include biological production and the degradation of organic matter in suboxic waters.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

FREDA: A Web Application for the Processing, Analysis, and Visualization of Fourier‐Transform Mass Spectrometry Data

The high-resolution measurement capability of Fourier-transform mass spectrometry (FT-MS) has made it a necessity for exploring the molecular composition of complex organic mixtures, like soil, plant, aquatic, and petroleum samples. This demand has driven a need for informatics tools to explore and analyze FT-MS data in a robust and reproducible manner. FREDA is an interactive web application developed to enable spectrometrists to format, process, and explore their FT-MS data without the need for statistical programming expertise. FREDA was built to explore outputs from a molecular identification tool, like CoreMS, and provide a suite of methods to filter data, compute chemical properties of peaks, statistically compare samples and groups of samples, conduct exploratory data analysis, and download the results with a report detailing all steps conducted. To demonstrate the utility of FREDA, an example analysis was conducted using FT-MS data from a soil microbiology study of samples collected in two different soil depths at the Sphagnum bog forest north of Grand Rapids, Minnesota. Differences between the two depths are observed using Kendrick, Gibbs free energy, and van Krevelen plots. G-tests are used to quantify a significant difference between the groups. All analyses and plotting are conducted using only the FREDA application. FREDA is an open-source and readily available web application that allows users to explore and make statistically valid conclusions about their FT-MS data. The application is available online (https://map.emsl.pnnl.gov/app/freda) with a tutorial web series (https://youtu.be/k5HLE2kNSBY?si=yB6sGoyvzxrFf5MP) and freely accessible code on Github (https://github.com/EMSL-Computing/FREDA).

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Taxogenomic analysis of a novel yeast species isolated from soil, Pichia galeolata sp. nov.

A novel budding yeast species was isolated from a soil sample collected in the United States of America. Phylogenetic analyses of multiple loci and phylogenomic analyses conclusively placed the species within the genus Pichia. Strain yHMH446 falls within a clade that includes Pichia norvegensis, Pichia pseudocactophila, Candida inconspicua, and Pichia cactophila. Whole genome sequence data were analyzed for the presence of genes known to be important for carbon and nitrogen metabolism, and the phenotypic data from the novel species were compared to all Pichia species with publicly available genomes. Across the genus, including the novel species candidate, we found that the inability to use many carbon and nitrogen sources correlated with the absence of metabolic genes. Based on these results, Pichia galeolata sp. nov. is proposed to accommodate yHMH446T (=NRRL Y-64187 = CBS 16864). This study shows how integrated taxogenomic analysis can add mechanistic insight to species descriptions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Pseudorapidity distributions of charged hadrons in proton-lead collisions at $\sqrt{s_{_\mathrm{NN}}} =$ 5.02 and 8.16 TeV

The pseudorapidity distributions of charged hadrons in proton-lead collisions at nucleon-nucleon center-of-mass energies $ \sqrt{s_{\mathrm{NN}}}=5.02 $ and 8.16 TeV are presented. The measurements are based on data samples collected by the CMS experiment at the LHC. The number of primary charged hadrons produced in non-single-diffractive proton-lead collisions is determined in the pseudorapidity range |η$_{lab}$| < 2.4. The charged-hadron multiplicity distributions are compared to the predictions from theoretical calculations and Monte Carlo event generators. In the center-of-mass pseudorapidity range |η$_{cm}$| < 0.5, the average charged-hadron multiplicity densities 〈dN$_{ch}$/dη$_{cm}$〉$_{|η}_{cm|}$ < 0.5 are 17.31 ± 0.01 (stat) ± 0.59 (syst) and 20.10 ± 0.01 (stat) ± 0.85(syst) at $ \sqrt{s_{\mathrm{NN}}}=5.02 $ and 8.16 TeV, respectively. The particle densities per participant nucleon are compared to similar measurements in proton-proton, proton-nucleus, and nucleus-nucleus collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Measurement of prompt charged-particle production in pp collisions at $\sqrt{s}$ = 13 TeV

The differential cross-section of prompt inclusive production of long-lived charged particles in proton-proton collisions is measured using a data sample recorded by the LHCb experiment at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV. The data sample, collected with an unbiased trigger, corresponds to an integrated luminosity of 5.4 nb -1 . The differential cross-section is measured as a function of transverse momentum and pseudorapidity in the ranges $p_T$ ∋ [80, 10 000) MeV/c and η ∋ [2.0, 4.8) and is determined separately for positively and negatively charged particles. The results are compared with predictions from various hadronic-interaction models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Measurement of e + e − → ωπ+π− cross section at $\sqrt{s}$ = 2.000 to 3.080 GeV

A partial wave analysis on the process e⁺e⁻ → ωπ⁺π⁻ is performed using 647 pb -1 of data sample collected by using the BESIII detector operating at the BEPCII storage ring at center-of-mass (c.m.) energies from 2.000 GeV to 3.080 GeV. The Born cross section of the e⁺e⁻ → ωπ⁺π⁻ process is measured, with precision improved by a factor of 3 compared to that of previous studies. A structure near 2.25 GeV is observed in the energy-dependent cross sections of e⁺e⁻ → ωπ⁺π⁻ and ωπ 0 π 0 with a statistical significance of 7.6σ, and its determined mass and width are 2232 ± 19 ± 27 MeV/c 2 and 93 ± 53 ± 20 MeV, respectively, where the first and second uncertainties are statistical and systematic, respectively. By analyzing the cross sections of subprocesses e⁺e⁻ → ωf 0 (500), ωf 0 (980), ωf 0 (1370), ωf 2 (1270), and b1(1235)π, a structure, with mass M = 2200 ± 11 ± 17 MeV/c 2 and width Γ = 74 ± 20 ± 24 MeV, is observed with a combined statistical significance of 7.9σ. The measured resonance parameters will help to reveal the nature of vector states around 2.25 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Search for charged-lepton flavor violation in Υ(2S) → ℓ∓τ± (ℓ = e, μ) decays at Belle

Abstract We report a search for the charged-lepton flavor violation in Υ(2S) →ℓ ∓ τ ± (ℓ=e, μ) decays using a 25 fb −1 Υ(2S) sample collected by the Belle detector at the KEKBe + e − asymmetric-energy collider. We find no evidence for a signal and set upper limits on the branching fractions ($$ \mathcal{B} $$ B ) at 90% confidence level. We obtain the most stringent upper limits:$$ \mathcal{B} $$ B (Υ(2S)→ μ ∓ τ ± )<0.23×10 −6 and$$ \mathcal{B} $$ B (Υ(2S)→ e ∓ τ ± )<1.12×10 −6 .

Physics↗

DOE OSTI2011

Measurement of $B\bar{B}$ Angular Correlations based on Secondary Vertex Reconstruction at $\sqrt{s}=7$ TeV

A measurement of the angular correlations between beauty and anti-beauty hadrons (B B-bar) produced in pp collisions at a centre-of-mass energy of 7 TeV at the CERN LHC is presented, probing for the first time the region of small angular separation. The B hadrons are identified by the presence of displaced secondary vertices from their decays. The B hadron angular separation is reconstructed from the decay vertices and the primary-interaction vertex. The differential B B-bar production cross section, measured from a data sample collected by CMS and corresponding to an integrated luminosity of 3.1 inverse picobarns, shows that a sizable fraction of the B B-bar pairs are produced with small opening angles. These studies provide a test of QCD and further insight into the dynamics of b b-bar production.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Measurements of differential production cross sections for a Z boson in association with jets in pp collisions at $ \sqrt{s}=8 $ TeV

Cross sections for the production of a Z boson in association with jets in proton-proton collisions at a centre-of-mass energy of $ \sqrt{s}=8 $ TeV are measured using a data sample collected by the CMS experiment at the LHC corresponding to 19.6 fb$^{−1}$. Differential cross sections are presented as functions of up to three observables that describe the jet kinematics and the jet activity. Correlations between the azimuthal directions and the rapidities of the jets and the Z boson are studied in detail. The predictions of a number of multileg generators with leading or next-to-leading order accuracy are compared with the measurements. The comparison shows the importance of including multi-parton contributions in the matrix elements and the improvement in the predictions when next-to-leading order terms are included.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

Search for Large Extra Dimensions in the Diphoton Final State at the Large Hadron Collider

A search for large extra spatial dimensions via virtual-graviton exchange in the diphoton channel has been carried out with the CMS detector at the LHC. No excess of events above the standard model expectations is found using a data sample collected in proton-proton collisions at sqrt(s) = 7 TeV and corresponding to an integrated luminosity of 36 inverse picobarns. New lower limits on the effective Planck scale in the range of 1.6-2.3 TeV at the 95% confidence level are set, providing the most restrictive bounds to date on models with more than two large extra dimensions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Search for charged lepton flavor violating decays of $\Upsilon (1S)$

We present a search for the charged lepton-flavor-violating decays Υ(1S) → ℓ ± ℓ' ∓ and radiative charged lepton-flavour-violating decays Υ(1S) → γ ℓ±ℓ'∓ [ℓ,ℓ' = e, μ, τ] using the 158 million Υ(2S) sample collected by the Belle detector at the KEKB collider. This search uses Υ(1S) mesons produced in Υ(2S) → π + π – Υ(1S) transitions. We do not find any significant signal, so we provide upper limits on the branching fractions at the 90% confidence level.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Electron and photon efficiencies in LHC Run 2 with the ATLAS experiment

Precision measurements of electron reconstruction, identification, and isolation efficiencies and photon identification efficiencies are presented. They use the full Run 2 data sample collected by the ATLAS experiment in pp collisions at a centre-of-mass energy of 13 TeV during the years 2015–2018, corresponding to an integrated luminosity of 139 fb -1 . The measured electron identification efficiencies have uncertainties that are around 30%–50% smaller than the previous Run 2 results due to an improved methodology and the inclusion of more data. A better pile-up subtraction method leads to electron isolation efficiencies that are more independent of the amount of pile-up activity. Updated photon identification efficiencies are also presented, using the full Run 2 data. When compared to the previous measurement, a 30%–40% smaller uncertainty is observed on the photon identification efficiencies, thanks to the increased amount of available data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Inclusive, prompt and non-prompt J/ψ production at midrapidity in p-Pb collisions at $ \sqrt{s_{\mathrm{NN}}} $ = 5.02 TeV

A measurement of inclusive, prompt, and non-prompt J/ψ production in p-Pb collisions at a nucleon-nucleon centre-of-mass energy √ s NN = 5.02 TeV is presented. The inclusive J/ψ mesons are reconstructed in the dielectron decay channel at midrapidity down to a transverse momentum p T = o. The inclusive J/ψ nuclear modification factor R pPb is calculated by comparing the new results in p-Pb collisions to a recently measured proton-proton reference at the same centre-of-mass energy. Non-prompt J/ψ mesons, which originate from the decay of beauty hadrons, are separated from promptly produced J/ψ on a statistical basis for p T larger than 1.0 GeV/c. These results are based on the data sample collected by the ALICE detector during the 2016 LHC p-Pb run, corresponding to an integrated luminosity L int = 292 ± 11 μb –1 , which is six times larger than the previous publications. The total uncertainty on the p T -integrated inclusive J/ψ and non-prompt J/ψ cross section are reduced by a factor 1.7 and 2.2, respectively. The measured cross sections and R pPb are compared with theoretical models that include various combinations of cold nuclear matter effects. From the non-prompt J/ψ production cross section, the bb¯ production cross section at midrapidity, dσ bb¯ /dy, and the total cross section extrapolated over full phase space, σ bb¯ , are derived.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

Search for Light Resonances Decaying into Pairs of Muons as a Signal of New Physics

A search for groups of collimated muons is performed using a data sample collected by the CMS experiment at the LHC, at a centre-of-mass energy of 7 TeV, and corresponding to an integrated luminosity of 35 inverse picobarns. The analysis searches for production of new low-mass states decaying into pairs of muons and is designed to achieve high sensitivity to a broad range of models predicting leptonic jet signatures. With no excess observed over the background expectation, upper limits on the production cross section times branching fraction times acceptance are set, ranging from 0.1 to 0.5 pb at the 95% CL depending on event topology. In addition, the results are interpreted in several benchmark models in the context of supersymmetry with a new light dark sector exploring previously inaccessible parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Energy dependence and fluctuations of anisotropic flow in Pb-Pb collisions at $ \sqrt{s_{\mathrm{NN}}}=5.02 $ and 2.76 TeV

Here, measurements of anisotropic flow coefficients with two- and multi-particle cumulants for inclusive charged particles in Pb-Pb collisions at $ \sqrt{s_{\mathrm{NN}}}=5.02 $ and 2.76 TeV are reported in the pseudorapidity range |η| < 0.8 and transverse momentum 0.2 < p T < 50 GeV/c. The full data sample collected by the ALICE detector in 2015 (2010), corresponding to an integrated luminosity of 12.7 (2.0) μb –1 in the centrality range 0-80%, is analysed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗