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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Autonomous Metabolomics for Rapid Metabolite Identification in Global Profiling

An autonomous metabolomic workflow combining mass spectrometry analysis with tandem mass spectrometry data acquisition was designed to allow for simultaneous data processing and metabolite characterization. Although previously tandem mass spectrometry data have been generated on the fly, the experiments described herein combine this technology with the bioinformatic resources of XCMS and METLIN. We can analyze large profiling datasets and simultaneously obtain structural identifications, as a result of this unique integration. Furthermore, validation of the workflow on bacterial samples allowed the profiling on the order of a thousand metabolite features with simultaneous tandem mass spectra data acquisition. The tandem mass spectrometry data acquisition enabled automatic search and matching against the METLIN tandem mass spectrometry database, shortening the current workflow from days to hours. Overall, the autonomous approach to untargeted metabolomics provides an efficient means of metabolomic profiling, and will ultimately allow the more rapid integration of comparative analyses, metabolite identification, and data analysis at a systems biology level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Spectra and mean multiplicities of $π^-$ in central 40 Ar+ 45 Sc collisions at 13A, 19A, 30A, 40A, 75A and 150A Ge V / c beam momenta measured by the NA61/SHINE spectrometer at the CERN SPS

The physics goal of the strong interaction program of the NA61/SHINE experiment at the CERN Super Proton Synchrotron (SPS) is to study the phase diagram of hadronic matter by a scan of particle production in collisions of nuclei with various sizes at a set of energies covering the SPS energy range. This paper presents differential inclusive spectra of transverse momentum, transverse mass and rapidity of π - mesons produced in central 40 Ar+ 45 Sc collisions at beam momenta of 13A, 19A, 30A, 40A, 75A and 150A Ge V /c. Energy and system size dependence of parameters of these distributions – mean transverse mass, the inverse slope parameter of transverse mass spectra, width of the rapidity distribution and mean multiplicity – are presented and discussed. Furthermore, the dependence of the ratio of the mean number of produced pions to the mean number of wounded nucleons on the collision energy was derived. The results are compared to predictions of several models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

MultiAlign: a multiple LC-MS analysis tool for targeted omics analysis

MultiAlign is a free software tool that aligns multiple liquid chromatography-mass spectrometry datasets to one another by clustering mass and LC elution features across datasets. Applicable to both label-free proteomics and metabolomics comparative analyses, the software can be operated in several modes. Clustered features can be matched to a reference database to identify analytes, used to generate abundance profiles, linked to tandem mass spectra based on parent precursor masses, and culled for targeted liquid chromatography-tandem mass spectrometric analysis. MultiAlign is also capable of tandem mass spectral clustering to describe proteome structure and find similarity in subsequent sample runs.

Environmental Molecular Sciences Laboratory↗
NASA NTRS1994

Carbon in Comet Halley dust particles

Comets are small bodies of the solar system containing primarily a mixture of frozen gases and carbonaceous and mineral grains. They are likely to preserve volatile mineral from cold regions of the protosolar nebula and remnants of interstellar dust and gas. More than 2500 mass spectra of cometary grains with masses in the range 5 x 10 exp -17 to 5 x 10 exp -12 g were measured in situ by PUMA1 and PUMA2 mass spectrometers on board the VEGA spacecraft during flyby missions to Comet Halley. In this paper, we discuss different organic and inorganic C-containing components discovered so far in Comet Halley dust particles, the nature and abundance of which provide information about possible astrophysical sources of C and constrain models of interstellar grains.

Fomenkova, M. N.↗
DOE OSTI2011

MODELING OF THE INITIAL MASS FUNCTION USING THE METROPOLIS-HASTINGS ALGORITHM

A stochastic model has been developed for the hierarchical fragmentation of a molecular cloud. Here, the number of fragments, time between successive fragmentation steps, and mass of a fragment are considered as random variables, and fragment masses are generated using the Metropolis-Hastings algorithm. The resulting mass spectra, computed at different projected distances and taking opacity into consideration, show a signature of mass segregation. The critical mass, mass spectrum, and mass segregation are consistent with the observations of young massive clusters in our Galaxy as well as in external galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

ANALYTICAL THEORY FOR THE INITIAL MASS FUNCTION. III. TIME DEPENDENCE AND STAR FORMATION RATE

The present paper extends our previous theory of the stellar initial mass function (IMF) by including time dependence and by including the impact of the magnetic field. The predicted mass spectra are similar to the time-independent ones with slightly shallower slopes at large masses and peak locations shifted toward smaller masses by a factor of a few. Assuming that star-forming clumps follow Larson-type relations, we obtain core mass functions in good agreement with the observationally derived IMF, in particular, when taking into account the thermodynamics of the gas. The time-dependent theory directly yields an analytical expression for the star formation rate (SFR) at cloud scales. The SFR values agree well with the observational determinations of various Galactic molecular clouds. Furthermore, we show that the SFR does not simply depend linearly on density, as is sometimes claimed in the literature, but also depends strongly on the clump mass/size, which yields the observed scatter. We stress, however, that any SFR theory depends, explicitly or implicitly, on very uncertain assumptions like clump boundaries or the mass of the most massive stars that can form in a given clump, making the final determinations uncertain by a factor of a few. Finally, we derive a fully time dependent model for the IMF by considering a clump, or a distribution of clumps accreting at a constant rate and thus whose physical properties evolve with time. In spite of its simplicity, this model reproduces reasonably well various features observed in numerical simulations of converging flows. Based on this general theory, we present a paradigm for star formation and the IMF.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Recent Results on Hadron Spectroscopy and Charmonium from BESIII

pp-bar mass threshold enhancement is studied using the data sample of J/{psi} and y(2S) collected with BESIII detector in 2009. The enhancement is evident in J/{psi} radiative decay, which is consistent with BESII results. No significance narrow enhancement is observed in {psi}(2S) radiative decay. The structure of Xlpar;1835 is also confirmed in J/{psi} = {gamma}{eta}'{pi}{sub +}{pi}{sup -} at BESIII. The spin-singlet P-wave charmonium state h{sub c}(1P) is studied at BESIII, the mass spectra recoiling against the {pi}{sup 0} in the decay {psi}(2S) = {pi}{sup 0}h{sub c} both in h{sub c} inclusive decay and in the final states with a tagged E1-transition photon from h{sub c} {yields} {gamma}{eta}{sub r} are fitted to extract the number of hc signals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Operation and Performance of a Mass-Selective Cryogenic Linear Ion Trap

We report on the performance of a cryogenic 2D linear ion trap (cryoLIT) that is shown to be mass-selective in the temperature range of 17–295 K. As the cryoLIT is cooled, the ejection voltages during the mass instability scan decrease, which results in an effective mass shift to lower m/z relative to room temperature. This is attributed to a decrease in trap radius caused by thermal contraction. Additionally, the cryoLIT generates reproducible mass spectra from day-to-day, and is capable of performing stored waveform inverse Fourier transform (SWIFT) mass isolation of fragile N{sub 2}-tagged ions for the purpose of background-free infrared dissociation spectroscopy. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

TURBULENT DISKS ARE NEVER STABLE: FRAGMENTATION AND TURBULENCE-PROMOTED PLANET FORMATION

A fundamental assumption in our understanding of disks is that when the Toomre Q >> 1, the disk is stable against fragmentation into self-gravitating objects (and so cannot form planets via direct collapse). But if disks are turbulent, this neglects a spectrum of stochastic density fluctuations that can produce rare, high-density mass concentrations. Here, we use a recently developed analytic framework to predict the statistics of these fluctuations, i.e., the rate of fragmentation and mass spectrum of fragments formed in a turbulent Keplerian disk. Turbulent disks are never completely stable: we calculate the (always finite) probability of forming self-gravitating structures via stochastic turbulent density fluctuations in such disks. Modest sub-sonic turbulence above Mach number M∼0.1 can produce a few stochastic fragmentation or 'direct collapse' events over ∼Myr timescales, even if Q >> 1 and cooling is slow (t{sub cool} >> t{sub orbit}). In transsonic turbulence this extends to Q ∼ 100. We derive the true Q-criterion needed to suppress such events, which scales exponentially with Mach number. We specify to turbulence driven by magneto-rotational instability, convection, or spiral waves and derive equivalent criteria in terms of Q and the cooling time. Cooling times ∼> 50 t{sub dyn} may be required to completely suppress fragmentation. These gravo-turbulent events produce mass spectra peaked near ∼(Q M{sub disk}/M{sub *}){sup 2} M{sub disk} (rocky-to-giant planet masses, increasing with distance from the star). We apply this to protoplanetary disk models and show that even minimum-mass solar nebulae could experience stochastic collapse events, provided a source of turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Kinetics of the Changes of Thermal Decomposition Spectra of Polybutylmethacrylate–Fullerene C{sub 60} Composite Subjected to Ultraviolet Irradiation

Abstract—The kinetics of ultraviolet induced transformation of polybutylmethacrylate has been described by using thermal decomposition mass-spectra. The enhancement of the neat polymer decomposition at low temperatures is observed in the spectra after low irradiation doses. Further growth of irradiation dose results in the decrease of the total amount of the monomer formed upon thermal decomposition. In the case of the polybutylmethacrylate–fullerene C{sub 60} composite the changes of the spectra are observed in the same range of irradiation doses, however, the spectral shapes and intensities have different response to irradiation compared to neat polymer. The spectral changes are interpreted to be a consequence of binding between fullerene molecule and the products of decomposition of the side ester groups.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Improved Precision and Accuracy of Quantification of Rare Earth Element Abundances via Medium-Resolution LA-ICP-MS

Laser ablation ICP-MS enables streamlined, high-sensitivity measurements of rare earth element (REE) abundances in geological materials. However, many REE isotope mass stations are plagued by isobaric interferences, particularly from diatomic oxides and argides. In this study, we compare REE abundances quantitated from mass spectra collected with low-resolution (m/Δm = 300 at 5% peak height) and medium-resolution (m/Δm = 2500) mass discrimination. A wide array of geological samples was analyzed, including USGS and NIST glasses ranging from mafic to felsic in composition, with NIST 610 employed as the bracketing calibrating reference material. The medium-resolution REE analyses are shown to be significantly more accurate and precise (at the 95% confidence level) than low-resolution analyses, particularly in samples characterized by low (<μg/g levels) REE abundances. A list of preferred mass stations that are least susceptible to isobaric interferences is reported. These findings impact the reliability of REE abundances derived from LA-ICP-MS methods, particularly those relying on mass analyzers that do not offer tuneable mass-resolution and/or collision cell technologies that can reduce oxide and/or argide formation. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A Study of the Residual Gas Composition in the Vacuum System of the Cyclotron of the Ioffe Physical Technical Institute

Mass spectra of residual gas molecules in vacuum system of the cyclotron of the Ioffe Physical Technical Institute (St. Petersburg) were obtained under various experimental conditions using a compact FT-200 time-of-flight mass spectrometer designed and manufactured at the institute. The measurements were performed in the vacuum chamber of cyclotron and in a terminal part of the ion guiding channel near the sample irradiation chamber. It is established that main contributions to residual gas composition in the cyclotron vacuum chamber are related to molecules of the vacuum oil (up to 82 vol %) and water molecules (up to 15–17 vol %), Water molecules also account for the main contribution (up to 63 vol %) to residual gas composition in the terminal part of the ion guiding channel near the sample irradiation chamber with a polymer film. The obtained data provide a basis for upgrade of the cyclotron complex of the Ioffe Physical Technical Institute.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Femtosecond Laser Mass Spectrometry and High Harmonic Spectroscopy of Xylene Isomers

Structural isomers, molecules having the same chemical formula but with atoms bonded in different order, are hard to identify using conventional spectroscopy and mass spectrometry. They exhibit virtually indistinguishable mass spectra when ionized by electrons. Laser mass spectrometry based on photoionization of the isomers has emerged as a promising alternative but requires shaped ultrafast laser pulses. Here we use transform limited femtosecond pulses to distinguish the isomers using two methods. First, we probe doubly charged parent ions with circularly polarized light. We show that the yield of doubly charged ortho-xylene decreases while para-xylene increases over a range of laser intensities when the laser polarization is changed from linear to circular. Second, we probe high harmonic generation from randomly oriented isomer molecules subjected to an intense laser field. Here we show that the yield of high-order harmonics varies with the positioning of the methyl group in xylene isomers (ortho-, para- and meta-) and is due to differences in the strength of tunnel ionization and the overlap between the angular peaks of ionization and photo-recombination.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

The origin of complex organic ions in the coma of Comet Halley

The Giotto-PICCA instrument has obtained heavy-ion mass spectra in the inner coma of Comet Halley; the spectra exhibit a series of distinct mass groups separated by a constant about 15 amu, and extending to at least 120 amu, whose pattern is typical of CHON molecules. It is found that neither coma gas-phase chemistry nor UV photon, solar wind particle, or cosmic irradiation of the nucleus in its current orbit can generate enough heavy molecules to account for the PICCA abundances. It is suggested that these abundances may be supplied by UV and cosmic irradiation of the icy, precometary grains within interstellar molecular clouds and/or the protosolar nebula.

Mitchell, D. L.↗
NASA NTRS2000

Participation in the Consolidated Infrared Spectrometer (CIRS) as Co-Investigator

During the period under review, Owen-pursued the question of a determination of N-15/N-14 in the atmosphere of Saturn, to be carried out by CIRS when Cassini is in orbit about the planet. There are presently no determinations of this important isotope ratio in Saturn, but a study of the 10 microns spectral region of Jupiter has led to the identification of (N-15)H3 lines with the short Wavelength Spectrometer (SWS) of ISO. The resulting determination was a value of N-15/N-14 = 1.9 (+0.9/-1.0) x 10(exp -3) for this giant planet. This number is decidedly lower than the terrestrial value of 3.66 x 10(exp -3) for molecular nitrogen in the Earth's atmosphere. It is much lower than a direct measurement of N-15/N-14 =5 (+2 /-1) x 10(exp -3) in the solar wind by Kallenbach et al. The latter discrepancy is especially surprising in that Jupiter and the sun are expected to have identical isotope ratios: deep mixing on the sun that would dredge up products of nucleosynthesis from the solar interior is not known to occur. Both Fouchet et al. and Kallenbach et al. suggested that some as yet unknown fractionation process in Jupiter's upper atmosphere might act to enrich N-14 above the NH3 clouds, at the 400 mb pressure level corresponding to the ISO observation. A new measurement of the nitrogen isotopes on Jupiter has just become available from the in situ mass spectra recorded by the Galileo Probe Mass Spectrometer. It is N-15/N-14 = 2.3 +/- 0.3 x 10(exp -3). This determination refers to a pressure level greater than 0.8 mb, weighted toward 2 bars. This new result validates the essential correctness of the Fouchet et al. measurement while greatly reducing the uncertainty. It thus appears that the Kallenbach et al. value must somehow be in error. Further support for this conclusion comes from the upper limit of N-15/N-14 less than 2.8 x 10(exp -3) set for solar wind nitrogen implanted in lunar grains.

Owen, Tobias C.↗
NASA NTRS2011

Dipole Field Effects on Ion Ejections from a Paul Ion Trap

Attempts at improving the quality of mass spectra obtained from a Paul trap mass spectrometer prompted an investigation of the effects of additional fields to supplement the primary rf quadrupole trapping field. Reported here are the results of the first in a series of tests that focuses on the application of a single dipole field to augment the trapping and subsequent ejections of ions stored within a Paul trap. Measurements are presented for a fixed quadrupole frequency with varying dipole frequencies. The presence of the dipole field during the quadrupole trapping phase causes ion ejections of single m/z species at discrete dipole frequencies. During the mass analysis phase, the varying dipole frequency produces a complex set of resonant structures that impact ejection time (mass range), as well as mass spectral peak intensity and width

dipole↗