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DOE OSTI2024

Exploring the fragmentation efficiency of proteins analyzed by MALDI-TOF-TOF tandem mass spectrometry using computational and statistical analyses

Matrix-assisted laser desorption/ionization time-of-flight-time-of-flight (MALDI-TOF-TOF) tandem mass spectrometry (MS/MS) is a rapid technique for identifying intact proteins from unfractionated mixtures by top-down proteomic analysis. MS/MS allows isolation of specific intact protein ions prior to fragmentation, allowing fragment ion attribution to a specific precursor ion. However, the fragmentation efficiency of mature, intact protein ions by MS/MS post-source decay (PSD) varies widely, and the biochemical and structural factors of the protein that contribute to it are poorly understood. With the advent of protein structure prediction algorithms such as Alphafold2, we have wider access to protein structures for which no crystal structure exists. In this work, we use a statistical approach to explore the properties of bacterial proteins that can affect their gas phase dissociation via PSD. We extract various protein properties from Alphafold2 predictions and analyze their effect on fragmentation efficiency. Our results show that the fragmentation efficiency from cleavage of the polypeptide backbone on the C-terminal side of glutamic acid (E) and asparagine (N) residues were nearly equal. In addition, we found that the rearrangement and cleavage on the C-terminal side of aspartic acid (D) residues that result from the aspartic acid effect (AAE) were higher than for E- and N-residues. From residue interaction network analysis, we identified several local centrality measures and discussed their implications regarding the AAE. We also confirmed the selective cleavage of the backbone at D-proline bonds in proteins and further extend it to N-proline bonds. Finally, we note an enhancement of the AAE mechanism when the residue on the C-terminal side of D-, E- and N-residues is glycine. To the best of our knowledge, this is the first report of this phenomenon. Our study demonstrates the value of using statistical analyses of protein sequences and their predicted structures to better understand the fragmentation of the intact protein ions in the gas phase.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Description of the Gas Sampling and Circulation System for the LYNM PE1-A Experiment

A series of multiphysics experiments, referred to as Physics Experiment 1 (PE1) is underway at the U.S. Nevada National Security Site. The PE1 series includes detonations of three underground chemical explosions. As the name implies, there are a number of experiments investigating the signals generated by the explosion. The experiment series objectives are outlined in a report from Lawrence Livermore National Laboratory.1 One of the experiments is a gas migration experiment. Gas tracers were imbedded in the explosives and gas sampling boreholes were installed in the formation in the test bed. Connected to the monitoring points is a circulation system that moves gas to a central measurement location. This report does not describe the gas analysis or collection systems, but rather the circulation system that provides the gas for measurement. Here, we have combined four project documents into a single report that describes the design, build, installation, testing, and operation of the gas sampling network.

42 ENGINEERING↗

NASA NTRS1992

Hubble Space Telescope Wide Field Camera imaging of the gravitational lens 2237 + 0305

Images of the gravitational lens system 2237 + 0305, taken with the HST Wide Field Camera, are analyzed. Positions for the four quasar images, accurate to +/-0.015 arcsec, and relative magnitudes in U and R, accurate to +/-0.06 and 0.04 mag, respectively, are determined. The upper limits on the observed brightness of the fifth image are found to be less than or approximately equal to 7 percent of the brightest quasar image. The mass of the lens inside 0.9 arcsec is found to be 1.08 +/-0.02 x 10 exp 10 solar masses/h100 corresponding to a mass-to-light ratio in B of 12.3h100. This solar mass/solar luminosity estimate agrees with values obtained from stellar dynamics for other elliptical galaxies. A comparison of predictions from this mass model with the measured central velocity dispersion yields a distance-independent agreement to within 10 percent, assuming isotropic velocity dispersions.

Rix, Hans-Walter↗

NASA NTRS2002

Impact Cratering Calculations

Many Martian craters are surrounded by ejecta blankets which appear to have been fluidized forming lobate and layered deposits terminated by one or more continuous distal scarps, or ramparts. One of the first hypotheses for the formation of so-called rampart ejecta features was shock-melting of subsurface ice, entrainment of liquid water into the ejecta blanket, and subsequent fluidized flow. Our work quantifies this concept. Rampart ejecta found on all but the youngest volcanic and polar regions, and the different rampart ejecta morphologies are correlated with crater size and terrain. In addition, the minimum diameter of craters with rampart features decreases with increasing latitude indicating that ice laden crust resides closer to the surface as one goes poleward on Mars. Our second goal in was to determine what strength model(s) reproduce the faults and complex features found in large scale gravity driven craters. Collapse features found in large scale craters require that the rock strength weaken as a result of the shock processing of rock and the later cratering shear flows. In addition to the presence of molten silicate in the intensely shocked region, the presence of water, either ambient, or the result of shock melting of ice weakens rock. There are several other mechanisms for the reduction of strength in geologic materials including dynamic tensile and shear induced fracturing. Fracturing is a mechanism for large reductions in strength. We found that by incorporating damage into the models that we could in a single integrated impact calculation, starting in the atmosphere produce final crater profiles having the major features found in the field measurements (central uplifts, inner ring, terracing and faulting). This was accomplished with undamaged surface strengths (0.1 GPa) and in depth strengths (1.0 GPa).

Ahrens, Thomas J.↗

NASA NTRS2017

Ground System Architectures Workshop GMSEC SERVICES SUITE (GSS): an Agile Development Story

The GMSEC (Goddard Mission Services Evolution Center) Services Suite (GSS) is a collection of tools and software services along with a robust customizable web-based portal that enables the user to capture, monitor, report, and analyze system-wide GMSEC data. Given our plug-and-play architecture and the needs for rapid system development, we opted to follow the Scrum Agile Methodology for software development. Being one of the first few projects to implement the Agile methodology at NASA GSFC, in this presentation we will present our approaches, tools, successes, and challenges in implementing this methodology. The GMSEC architecture provides a scalable, extensible ground and flight system for existing and future missions. GMSEC comes with a robust Application Programming Interface (GMSEC API) and a core set of Java-based GMSEC components that facilitate the development of a GMSEC-based ground system. Over the past few years, we have seen an upbeat in the number of customers who are moving from a native desktop application environment to a web based environment particularly for data monitoring and analysis. We also see a need to provide separation of the business logic from the GUI display for our Java-based components and also to consolidate all the GUI displays into one interface. This combination of separation and consolidation brings immediate value to a GMSEC-based ground system through increased ease of data access via a uniform interface, built-in security measures, centralized configuration management, and ease of feature extensibility.

Software Development/Agile↗

NASA NTRS1985

Airborne Doppler measurements of the central California extended sea breeze

One data acquisition flight was executed in the late summer of 1984. The flight paths were designed to obtain measurements of the extended sea breeze penetration into the central valley of California over several hours. Data from this flight are being processed at Marshall Space Flight Center prior to release for analysis.

Carroll, J. J.↗

DOE OSTI2022

Year-round trace gas measurements in the central Arctic during the MOSAiC expedition

Despite the key role of the Arctic in the global Earth system, year-round in-situ atmospheric composition observations within the Arctic are sparse and mostly rely on measurements at ground-based coastal stations. Measurements of a suite of in-situ trace gases were performed in the central Arctic during the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition. These observations give a comprehensive picture of year-round near-surface atmospheric abundances of key greenhouse and trace gases, i.e., carbon dioxide, methane, nitrous oxide, ozone, carbon monoxide, dimethylsulfide, sulfur dioxide, elemental mercury, and selected volatile organic compounds (VOCs). Redundancy in certain measurements supported continuity and permitted cross-evaluation and validation of the data. This paper gives an overview of the trace gas measurements conducted during MOSAiC and highlights the high quality of the monitoring activities. In addition, in the case of redundant measurements, merged datasets are provided and recommended for further use by the scientific community.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2013

The HyMeX Special Observation Period in Central Italy: Precipitation Measurements, Retrieval Techniques and Preliminary Results

The Mediterranean area concentrates the major natural risks related to the water cycle, including heavy precipitation and flash-flooding during the fall season. The capability to predict such high-impact events remains weak because of the contribution of very fine-scale processes and their non-linear interactions with the larger scale processes. These societal and science issues motivate the HyMeX (Hydrological cycle in the Mediterranean Experiment, http://www.hymex.orgl) experimental programme. HyMeX aims at a better quantification and understanding of the water cycle in the Mediterranean with emphasis on intense events. The observation strategy of HyMEX is organized in a long-term (4 years) Enhanced Observation Periods (EOP) and short-term (2 months) Special Observation Periods (SOP). HyMEX has identified 3 main Mediterranean target areas: North-West (NW), Adriatic (A) and South-East (SE). Within each target area several hydrometeorological sites for heavy rainfall and flash flooding have been set up. The hydrometeorological sire in Central Italy (CI) is interested by both western and eastern fronts coming from the Atlantic Ocean and Siberia, respectively. Orographic precipitations play an important role due to the central Apennine range, which reaches nearly 3000 m (Gran Sasso peak). Moreover, convective systems commonly develop in CI during late summer and beginning of autumn, often causing localized hailstorms with cluster organized cells. Western fronts may heavily hit the Tiber basin crossing large urban areas (Rome), whereas eastern fronts can cause flash floods along the Adriatic coastline. Two major basins are involved within Cl region: Tiber basin (1000 km long) and its tributary Aniene and the Aterno-Pescara basin (300 km long). The first HyMeX SOP1.1 was carried out from Sept. till Nov. 2012 in the NW target area The Italian SOP1.1 was coordinated by the Centre of Excellence CETEMPS, University of L'Aquila, a city located in the CI heart. The CI area was covered by a uniquely dense meteorological instrumentation thanks to a synergy between Italian institutions and NASA-GSFC. The following RADARs were operated: a Doppler single-polarization C-band radar located at Mt Midia; the Polar 55C Doppler dual-polarization C-band radar located in Rome; a Doppler C-hand polarimetric radar located at Il Monte (Abnazo); a polarimetric X-band mini-radar in L' Aquila; a polarimetric X-hand portable mini-radar in Rome; a single-polarization X-band mini-radar in Rome. DISDROMETERs were also deployed: 4 Parsivel optical disdrometers in Rome (at Sapienza, CNR-ISAC and CNR-INSEAN); 1 2D-video disdrometer in Rome; 3 Parsivels optical disdrometer respectively in L'Aquila (Abnazo), Avezzano (Abruzzo) and Pescara (Abnazo). Other INSTRUMENTS were available: 1 K-band vertically-pointing micro rain-radar (MRR), 2 Pludix X-band disdrometers, 1 VLF lightning sensor, 1 microwave radiometer at 23-31 GHz in Rome (at Sapienza); the raingauge network with more than 200 stations in Central Italy. Three overpasses in CI were also performed by the Falcon 20 aircraft equipped with the 950Hz cloud radar RASTA Analysis of the SOP1.1 main events in CI will be described by focusing on the raindrop size distribution statistics and its geographical variability. Intercomparison of rainfall estimates from disdrometers, raingauges and radars will be illustrated with the aim to provide a quality-controlled and physically consistent rainfall dataset for meteorological modeling validation and assimilation purposes.

Gatlin, Patrick↗

DOE OSTI2021

Multi-energy reconstructions, central electron temperature measurements, and early detection of the birth and growth of runaway electrons using a versatile soft x-ray pinhole camera at MST

A multi-energy soft x-ray pinhole camera has been designed, built, and deployed at the Madison Symmetric Torus to aid the study of particle and thermal transport, as well as MHD stability physics. This novel imaging diagnostic technique employs a pixelated x-ray detector in which the lower energy threshold for photon detection can be adjusted independently on each pixel. The detector of choice is a PILATUS3 100 K with a 450 μm thick silicon sensor and nearly 100 000 pixels sensitive to photon energies between 1.6 and 30 keV. An ensemble of cubic spline smoothing functions has been applied to the line-integrated data for each time-frame and energy-range, obtaining a reduced standard-deviation when compared to that dominated by photon-noise. The multi-energy local emissivity profiles are obtained from a 1D matrix-based Abel-inversion procedure. Central values of Te can be obtained by modeling the slope of the continuum radiation from ratios of the inverted radial emissivity profiles over multiple energy ranges with no a priori assumptions of plasma profiles, magnetic field reconstruction constraints, high-density limitations, or need of shot-to-shot reproducibility. In tokamak plasmas, a novel application has recently been tested for early detection, 1D imaging, and study of the birth, exponential growth, and saturation of runaway electrons at energies comparable to 100 × Te,0; thus, early results are also presented.

Delgado-Aparicio, L. F. (ORCID:0000000167394380)↗

NASA NTRS1985

Remarks on the ATMAP Campaigns in November 1981 and May 1982 at Collm (52 Deg N, 15 Deg E)

The results given are based on daily nighttime L. F. wind measurements over Central Europe on three measuring paths at 179, 227, and 272 kHz. Absolute reflection height measurements were carried out for the first time in August 1982 so that values of the months of 1982 and 1983 have been taken for the campaigns in November 1981 and May 1982. The prevailing wind and the semidiurnal tidal wind components are calculated daily. Means of the month or means of parts of a month are formed for climatological investigations. A 24 hour analysis is not possible due to the very different reflection heights during the daytime and nighttime, even with measurements being carried out the whole ay long in the winter season. The critical examination of the choice of the measuring intervals selected is dependent on the visual angle. A wind ield change is observed over Central Europe very often around the 20th of November 1981 this wind field variation being in the core period and leading over to a more stable tidal wind.

Schminder, R.↗

DOE OSTI2024

Observation of Medium-Induced Yield Enhancement and Acoplanarity Broadening of Low-𝑝T Jets from Measurements in 𝑝⁢𝑝 and Central Pb-Pb Collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

The ALICE Collaboration reports the measurement of semi-inclusive distributions of charged-particle jets recoiling from a high transverse momentum (high p T ) hadron trigger in proton-proton and central Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV. A data-driven statistical method is used to mitigate the large uncorrelated background in central Pb-Pb collisions. Recoil jet distributions are reported for jet resolution parameter R = 0.2, 0.4, and 0.5 in the range 7 < p T.jet < 140 GeV=c and trigger-recoil jet azimuthal separation π/2 < Δφ < π. The measurements exhibit a marked medium-induced jet yield enhancement at low p T and at large azimuthal deviation from Δφ ~ π. The enhancement is characterized by its dependence on Δφ, which has a slope that differs from zero by 4.7σ. Comparisons to model calculations incorporating different formulations of jet quenching are reported. These comparisons indicate that the observed yield enhancement arises from the response of the QGP medium to jet propagation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2011

Functional Task Test: 3. Skeletal Muscle Performance Adaptations to Space Flight

The functional task test is a multi-disciplinary study investigating how space-flight induced changes to physiological systems impacts functional task performance. Impairment of neuromuscular function would be expected to negatively affect functional performance of crewmembers following exposure to microgravity. This presentation reports the results for muscle performance testing in crewmembers. Functional task performance will be presented in the abstract "Functional Task Test 1: sensory motor adaptations associated with postflight alternations in astronaut functional task performance." METHODS: Muscle performance measures were obtained in crewmembers before and after short-duration space flight aboard the Space Shuttle and long-duration International Space Station (ISS) missions. The battery of muscle performance tests included leg press and bench press measures of isometric force, isotonic power and total work. Knee extension was used for the measurement of central activation and maximal isometric force. Upper and lower body force steadiness control were measured on the bench press and knee extension machine, respectively. Tests were implemented 60 and 30 days before launch, on landing day (Shuttle crew only), and 6, 10 and 30 days after landing. Seven Space Shuttle crew and four ISS crew have completed the muscle performance testing to date. RESULTS: Preliminary results for Space Shuttle crew reveal significant reductions in the leg press performance metrics of maximal isometric force, power and total work on R+0 (p<0.05). Bench press total work was also significantly impaired, although maximal isometric force and power were not significantly affected. No changes were noted for measurements of central activation or force steadiness. Results for ISS crew were not analyzed due to the current small sample size. DISCUSSION: Significant reductions in lower body muscle performance metrics were observed in returning Shuttle crew and these adaptations are likely contributors to impaired functional tasks that are ambulatory in nature (See abstract Functional Task Test: 1). Interestingly, no significant changes in central activation capacity were detected. Therefore, impairments in muscle function in response to short-duration space flight are likely myocellular rather than neuromotor in nature.

Ryder, Jeffrey W.↗

DOE OSTI2021

Synchronized Phasor Measurement Unit-based Central Controller for Normal and Contingent Operation of a High-Capacity HVDC Macrogrid for the Continental US

This paper presents a Synchronized Phasor Measurement Unit (PMU) based controller to support the coordination and operation of a high-capacity high-voltage direct current (HVDC) macrogrid transmission for the continental US. The proposed controller allows for optimal scheduling of each segment of the multi-terminal HVDC network under normal and contingent conditions, while considering minimum levels of frequency response requirements. The performance of the proposed controller is tested on a 100,222-bus representation of the US Eastern and Western interconnections. Results show that a centralized PMU-based controller improves the frequency nadir of the HVDC macrogrid under contingency conditions by 25.9%. Furthermore, the primary frequency response (PFR) of the HVDC macrogrid is increased by 33.4%. The performance of each interconnection under the largest credible contingency conditions is also discussed.

Mohan, Nihal↗

NASA NTRS1981

Variations in the UV spectrum of a Centauri

Equivalent width and central depth measurements of the ultraviolet absorption lines from the spectrum of the He I variable star a Cen HD 125823 are presented. The measurements are from 53 short wavelength, and 45 long wavelength, high resolution spectrographs taken with the IUE satellite over a 25 day period during July and August of 1978. Central depth measurements were of lines of Cr III, Mn III, V III, C III, Si II, and S II seen in the region between 1245 and 1255 A. Equivalent widths are of the three He I 2(3)s-n(3po) transitions found at 2945, 2829 and 2764 A. The period for cyclic intensity variations in He I is determined using a four parameter, least squares fit to a sinusoid. The IUE observations match both a period of 8.8163 + or - 0.0003 days and a previously unreported period of 9.2532 + or - 0.0003 days with equal minima for the least squares fit. The phase of Cr III maximum relative to He I maximum is found to be 0.53 cycles for the IUE observations.

Fahey, R. P.↗

DOE OSTI2022

Prompt D 0 , D + , and D* + production in Pb–Pb collisions at $ \sqrt{s_{\mathrm{NN}}} $ = 5.02 TeV

The production of prompt D 0 , D + , and D* + mesons was measured at midrapidity (|y| < 0.5) in Pb–Pb collisions at the centre-of-mass energy per nucleon–nucleon pair $\sqrt{s_{NN}}$ = 5.02 TeV with the ALICE detector at the LHC. The D mesons were reconstructed via their hadronic decay channels and their production yields were measured in central (0–10%) and semicentral (30–50%) collisions. The measurement was performed up to a transverse momentum (p T ) of 36 or 50 GeV/c depending on the D meson species and the centrality interval. For the first time in Pb–Pb collisions at the LHC, the yield of D 0 mesons was measured down to p T = 0, which allowed a model-independent determination of the p T -integrated yield per unit of rapidity (dN/dy). A maximum suppression by a factor 5 and 2.5 was observed with the nuclear modification factor (R AA ) of prompt D mesons at p T = 6–8 GeV/c for the 0–10% and 30–50% centrality classes, respectively. The D-meson RAA is compared with that of charged pions, charged hadrons, and J/ψ mesons as well as with theoretical predictions. The analysis of the agreement between the measured R AA , elliptic (v 2 ) and triangular (v 3 ) flow, and the model predictions allowed us to constrain the charm spatial diffusion coefficient D s . Furthermore the comparison of R AA and v 2 with different implementations of the same models provides an important insight into the role of radiative energy loss as well as charm quark recombination in the hadronisation mechanisms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

A measurement of the mean central optical depth of galaxy clusters via the pairwise kinematic Sunyaev-Zel'dovich effect with SPT-3G and DES

We infer the mean optical depth of a sample of optically-selected galaxy clusters from the Dark Energy Survey (DES) via the pairwise kinematic Sunyaev-Zel'dovich (kSZ) effect. The pairwise kSZ signal between pairs of clusters drawn from the DES Year-3 cluster catalog is detected at $4.1 \sigma$ in cosmic microwave background (CMB) temperature maps from two years of observations with the SPT-3G camera on the South Pole Telescope. After cuts, there are 24,580 clusters in the $\sim 1,400$ deg$^2$ of the southern sky observed by both experiments. We infer the mean optical depth of the cluster sample with two techniques. The optical depth inferred from the pairwise kSZ signal is $\bar{\tau}_e = (2.97 \pm 0.73) \times 10^{-3}$, while that inferred from the thermal SZ signal is $\bar{\tau}_e = (2.51 \pm 0.55) \times 10^{-3}$. The two measures agree at $0.6 \sigma$. We perform a suite of systematic checks to test the robustness of the analysis.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Measurement of the mean central optical depth of galaxy clusters via the pairwise kinematic Sunyaev-Zel’dovich effect with SPT-3G and DES

Here, we infer the mean optical depth of a sample of optically selected galaxy clusters from the Dark Energy Survey via the pairwise kinematic Sunyaev-Zel'dovich (KSZ) effect. The pairwise KSZ signal between pairs of clusters drawn from the Dark Energy Survey Year-3 cluster catalog is detected at 4.1σ in cosmic microwave background temperature maps from two years of observations with the SPT-3G camera on the South Pole Telescope. After cuts, there are 24,580 clusters in the similar to ~1,400 deg 2 of the southern sky observed by both experiments. We infer the mean optical depth of the cluster sample with two techniques. The optical depth inferred from the pairwise KSZ signal is $\overline{τ}$ e = (2.97 ± 0.73) x 10 -3 , while that inferred from the thermal SZ signal is $\overline{τ}$ e = (2.51 ± 0.55 stat ± 0.15 syst ) x 10 -3 . The two measures agree at 0.6 sigma. We perform a suite of systematic checks to test the robustness of the analysis.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Multiplicity and net-electric charge fluctuations in central Ar+Sc interactions at 13 A , 19 A , 30 A , 40 A , 75 A , and 150 A GeV/c beam momenta measured by NA61/SHINE at the CERN SPS

This paper presents results on multiplicity fluctuations of positively and negatively charged hadrons as well as net-electric charge fluctuations measured in central Ar+Sc interactions at beam momenta 13 A , 19 A , 30 A , 40 A , 75 A , and 150 A GeV/c. The fluctuation analysis is one of the tools to search for the predicted critical point of strongly interacting matter. Results are corrected for the experimental biases and quantified using cumulant ratios. In most instances, multiplicity and net-charge distributions appear narrower than the corresponding Poisson or Skellam distributions. Cumulant ratios are compared with the EPOS1.99 model predictions, which provide a qualitative description that aligns with observations for positively and negatively charged particles. The obtained results are also compared to earlier NA61/SHINE results from inelastic p+p interactions in the same analysis acceptance.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗