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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

MALDI Orbitrap Mass Spectrometry Profiling of Dysregulated Sulfoglycosphingolipids in Renal Cell Carcinoma Tissues

Matrix-assisted laser desorption/ionization coupled with Orbitrap mass spectrometry (MALDI-Orbitrap-MS) is used for the clinical study of patients with renal cell carcinoma (RCC), as the most common type of kidney cancer. Significant changes in sulfoglycosphingolipid abundances between tumor and autologous normal kidney tissues are observed. First, sulfoglycosphingolipid species in studied RCC samples are identified using high mass accuracy full scan and tandem mass spectra. Subsequently, optimization, method validation, and statistical evaluation of MALDI-MS data for 158 tissues of 80 patients are discussed. More than 120 sulfoglycosphingolipids containing one to five hexosyl units are identified in human RCC samples based on the systematic study of their fragmentation behavior. Many of them are recorded here for the first time. Multivariate data analysis (MDA) methods, i.e., unsupervised principal component analysis (PCA) and supervised orthogonal partial least square discriminant analysis (OPLS-DA), are used for the visualization of differences between normal and tumor samples to reveal the most up- and downregulated lipids in tumor tissues. Obtained results are closely correlated with MALDI mass spectrometry imaging (MSI) and histologic staining. Important steps of the present MALDI-Orbitrap-MS approach are also discussed, such as the selection of best matrix, correct normalization, validation for semiquantitative study, and problems with possible isobaric interferences on closed masses in full scan mass spectra. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Mass Spectrometry of the Xylitol Molecule

We describe a method and presents results of a mass-spectrometric investigation of the yield of positive ions formed as a result of the direct and dissociative ionization of xylitol molecules by electron impact. The mass spectra of xylitol in a range of ion mass numbers within 1–170 Da and electron impact energies 5–80 eV were measured at various temperatures. The ionization energy of xylitol and the appearance energies of related fragment ions were determined for the first time from energy dependences of the effective electron-impact ionization cross sections. The dynamics of formation of the molecular-fragment ions of xylitol by electron impact was studied in the interval of sample evaporation temperatures within 340–400 K.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Fragmentation pathways of tungsten hexacarbonyl clusters upon electron ionization

Electron ionization of neat tungsten hexacarbonyl (W(CO){sub 6}) clusters has been investigated in a crossed electron-molecular beam experiment coupled with a mass spectrometer system. The molecule is used for nanofabrication processes through electron beam induced deposition and ion beam induced deposition techniques. Positive ion mass spectra of W(CO){sub 6} clusters formed by electron ionization at 70 eV contain the ion series of the type W(CO){sub n}{sup +} (0 ≤ n ≤ 6) and W{sub 2}(CO){sub n}{sup +} (0 ≤ n ≤ 12). In addition, a series of peaks are observed and have been assigned to WC(CO){sub n}{sup +} (0 ≤ n ≤ 3) and W{sub 2}C(CO){sub n}{sup +} (0 ≤ n ≤ 10). A distinct change of relative fragment ion intensity can be observed for clusters compared to the single molecule. The characteristic fragmentation pattern obtained in the mass spectra can be explained by a sequential decay of the ionized organometallic, which is also supported by the study of the clusters when embedded in helium nanodroplets. In addition, appearance energies for the dissociative ionization channels for singly charged ions have been estimated from experimental ion efficiency curves.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Detection of Metastatic Breast and Thyroid Cancer in Lymph Nodes by Desorption Electrospray Ionization Mass Spectrometry Imaging

Ambient ionization mass spectrometry has been widely applied to image lipids and metabolites in primary cancer tissues with the purpose of detecting and understanding metabolic changes associated with cancer development and progression. Here, we report the use of desorption electrospray ionization mass spectrometry (DESI-MS) to image metastatic breast and thyroid cancer in human lymph node tissues. Our results show clear alterations in lipid and metabolite distributions detected in the mass spectra profiles from 42 samples of metastatic thyroid tumors, metastatic breast tumors, and normal lymph node tissues. 2D DESI-MS ion images of selected molecular species allowed discrimination and visualization of specific histologic features within tissue sections, including regions of metastatic cancer, adjacent normal lymph node, and fibrosis or adipose tissues, which strongly correlated with pathologic findings. In thyroid cancer metastasis, increased relative abundances of ceramides and glycerophosphoinisitols were observed. In breast cancer metastasis, increased relative abundances of various fatty acids and specific glycerophospholipids were seen. Trends in the alterations in fatty acyl chain composition of lipid species were also observed through detailed mass spectra evaluation and chemical identification of molecular species. The results obtained demonstrate DESI-MSI as a potential clinical tool for the detection of breast and thyroid cancer metastasis in lymph nodes, although further validation is needed. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Dual-Polarity Ion Trap Mass Spectrometry: Dynamic Monitoring and Controlling Gas-phase Ion–Ion Reactions

A dual-polarity linear ion trap (LIT) mass spectrometer was developed in this study, and the method for simultaneously controlling and detecting cations and anions was proposed and realized in the LIT. With the application of an additional dipolar DC field on the ejection electrodes of an LIT, dual-polarity mass spectra could be obtained, which include both the mass-to-charge (m/z) ratio and charge polarity information of an ion. Compared with conventional method, the ion ejection and detection efficiency could also be improved by about one-fold. Furthermore, ion–ion reactions within the LIT could be dynamically controlled and monitored by manipulating the distributions of ions with opposite charge polarities. This method was then used to control and study the reaction kinetics of ion–ion reactions, including electron transfer dissociation (ETD) and charge inversion reactions. A dual-polarity collision-induced dissociation (CID) experiment was proposed and performed to enhance the sequence coverage of a peptide ion. Ion trajectory simulations were also carried out for concept validation and system optimization. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

In Situ Characterization of Hydrated Proteins in Water by SALVI and ToF-SIMS

We demonstrate in situ chemical imaging of protein biomolecules in the aqueous solution using System for Analysis at the Liquid Vacuum Interface (SALVI) and time-of-flight secondary ion mass spectrometry (ToF-SIMS). The fibronectin protein film was immobilized on the silicon nitride (SiN) membrane forming the SALVI detection area. During ToF-SIMS analysis, three modes of analysis were conducted including high spatial resolution mass spectra, two-dimensional (2D) imaging, and depth profiling. Mass spectra were acquired in both positive and negative modes. Deionized water was also analyzed as a reference sample. Our results show that fibronectin film in water has more distinct and stronger water cluster peaks compared to water alone. Characteristic peaks of amino acid fragments are also observable in the hydrated protein ToF-SIMS spectra. These results illustrate that protein molecule adsorption on a surface can be studied dynamically using SALVI and ToF-SIMS in the liquid environment.

chemical imaging↗
DOE OSTI2015

The quest for inorganic fullerenes

Experimental results of the search for inorganic fullerenes are presented. Mo{sub n}S{sub m}{sup −} and W{sub n}S{sub m}{sup −} clusters are generated with a pulsed arc cluster ion source equipped with an annealing stage. This is known to enhance fullerene formation in the case of carbon. Analogous to carbon, the mass spectra of the metal chalcogenide clusters produced in this way exhibit a bimodal structure. The species in the first maximum at low mass are known to be platelets. Here, the structure of the species in the second maximum is studied by anion photoelectron spectroscopy, scanning transmission electron microscopy, and scanning tunneling microcopy. All experimental results indicate a two-dimensional structure of these species and disagree with a three-dimensional fullerene-like geometry. A possible explanation for this preference of two-dimensional structures is the ability of a two-element material to saturate the dangling bonds at the edges of a platelet by excess atoms of one element. A platelet consisting of a single element only cannot do this. Accordingly, graphite and boron might be the only materials forming nano-spheres because they are the only single element materials assuming two-dimensional structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Mass spectrum in SQCD and problems with the Seiberg duality. Another scenario

The N = 1 SQCD with SU(N{sub c}) colors and N{sub F} flavors of light quarks is considered within the dynamical scenario that assumes that quarks can be in the two different phases only: the heavy-quark phase, where they are confined, and the phase of higgsed quarks, at the appropriate values of the Lagrangian parameters. The mass spectra of this (direct) theory and its Seiberg dual are obtained and compared for quarks of small equal or unequal masses. It is shown that in those regions of the parameter space where an additional small parameter exists (it is bar b{sub 0} /N{sub F} = (3N{sub c} - N{sub F} )/N{sub F} <<1 at the right end of the conformal window, where the direct theory is weakly coupled in the vicinity of its IR fixed point, or its analog 0 < b{sub 0}/N{sub F} = (2N{sub F} - 3N{sub c})/N{sub F} Much-Less-Than 1 for the dual theory at the left end of the conformal window), the mass spectra of the direct and dual theories are parametrically different. A number of other regimes are also considered.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1991

Numerical simulation of the emission and motion of neutral and charged dust from P/Halley

The present numerical model for neutral or charged dust-particle distribution prediction in P/Halley encompasses the spatial and temporal variations of the plasma parameters and magnetic field. A significant difference is noted between results for neutral dust trajectories and the trajectories of charged dust particles with radii smaller than 0.1 micron. While most of the model and in situ mass spectra were in good agreement, there is a shortage of the lowest-mass model particles, as well as an offset of the total counting rate for two outbound mass spectra. A combination of two Lorentzian particle mass-density functions with a 100:1 ratio for the number of particles with the lower and higher density functions yielded the best agreement.

Ellis, Tracy A.↗
DOE OSTI2015

Dissociative electron attachment to the gas-phase nucleobase hypoxanthine

We present high-resolution measurements of the dissociative electron attachment (DEA) to isolated gas-phase hypoxanthine (C{sub 5}H{sub 4}N{sub 4}O, Hyp), a tRNA purine base. The anion mass spectra and individual ion efficiency curves from Hyp were measured as a function of electron energy below 9 eV. The mass spectra at 1 and 6 eV exhibit the highest anion yields, indicating possible common precursor ions that decay into the detectable anionic fragments. The (Hyp − H) anion (C{sub 5}H{sub 3}N{sub 4}O{sup −}) exhibits a sharp resonant peak at 1 eV, which we tentatively assign to a dipole-bound state of the keto-N1H,N9H tautomer in which dehydrogenation occurs at either the N1 or N9 position based upon our quantum chemical computations (B3LYP/6-311+G(d,p) and U(MP2-aug-cc-pVDZ+)) and prior studies with adenine. This closed-shell dehydrogenated anion is the dominant fragment formed upon electron attachment, as with other nucleobases. Seven other anions were also observed including (Hyp − NH){sup −}, C{sub 4}H{sub 3}N{sub 4}{sup −}/C{sub 4}HN{sub 3}O{sup −}, C{sub 4}H{sub 2}N{sub 3}{sup −}, C{sub 3}NO{sup −}/HC(HCN)CN{sup −}, OCN{sup −}, CN{sup −}, and O{sup −}. Most of these anions exhibit broad but weak resonances between 4 and 8 eV similar to many analogous anions from adenine. The DEA to Hyp involves significant fragmentation, which is relevant to understanding radiation damage of biomolecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Comparisons of Bin and Bulk Microphysics Schemes in Simulations of Topographic Winter Precipitation with Radar and Radiometer Measurements

The Hebrew University Cloud Model (HUCM) bin scheme and the Thompson bulk scheme in the Weather Research and Forecasting (WRF) model are compared to assess biases often found in simulated brightness temperature and radar reflectivity. Compared to our preceding study that evaluated several bulk schemes in the WRF model, the current study obtains a reduction of the bias from excessive microwave scattering by precipitation ice for both HUCM bin and the Thompson bulk microphysics schemes for a topographic winter precipitation event associated with an atmospheric river. The Thompson particle size distributions (PSDs) and snow particle density assumption are implemented into the Goddard Satellite Data Simulator Unit (G‐SDSU) and have produced improvements. Despite the greater sophistication of the bin scheme in representing cloud and precipitation processes, the simulation with the Thompson bulk scheme is generally in better agreement with observations for this winter event. The explicitly resolved hydrometeor PSDs in HUCM enable analysis of mass spectra variations in response to changes in microphysics assumptions. Two HUCM sensitivity runs tested the enhancement of snow particle breakup and the influence of ice nuclei (IN) concentration. Higher IN concentration resulted in increased snow mass and broadened the spectrum toward small‐size particles. Modified snow mass spectra and resultant changes in graupel contributed to modifications in scattering and reflectivity simulations. The article demonstrates the bin scheme's capability to provide a new means to improve our understanding of uncertainties in mesoscale weather models and radiative transfer models.

microwave remote sensing↗
DOE OSTI2012

Laser-induced desorption of atomic and molecular fragments from a tin dioxide surface modified by a thin organic covering of copper phthalocyanine

The systematic features of laser-induced desorption from an SnO{sub 2} surface exposed to 10-ns pulsed neodymium laser radiation are studied at the photon energy 2.34 eV, in the range of pulse energy densities 1 to 50 mJ/cm{sup 2}. As the threshold pulse energy 28 mJ/cm{sup 2} is achieved, molecular oxygen O{sub 2} is detected in the desorption mass spectra from the SnO{sub 2} surface; as the threshold pulse energy 42 mJ/cm{sup 2} is reached, tin Sn, and SnO and (SnO){sub 2} particle desorption is observed. The laser desorption mass spectra from the SnO{sub 2} surface coated with an organic copper phthalocyanine (CuPc) film 50 nm thick are measured. It is shown that laser irradiation causes the fragmentation of CuPc molecules and the desorption of molecular fragments in the laser pulse energy density range 6 to 10 mJ/cm{sup 2}. Along with the desorption of molecular fragments, a weak desorption signal of the substrate components O{sub 2}, Sn, SnO, and (SnO){sub 2} is observed in the same energy range. Desorption energy thresholds of substrate atomic components from the organic film surface are approximately five times lower than thresholds of their desorption from the atomically clean SnO{sub 2} surface, which indicates the diffusion of atomic components of the SnO{sub 2} substrate to the bulk of the deposited organic film.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Near-Edge Soft X-ray Absorption Mass Spectrometry of Protonated Melittin

We have investigated the photoionization and photofragmentation yields of gas-phase multiply protonated melittin cations for photon energies at the K-shell absorption edges of carbon, nitrogen, and oxygen. Two similar experimental approaches were employed. In both experiments, mass selected [melittin+qH]{sup q+} (q=2–4) ions were accumulated in radiofrequency ion traps. The trap content was exposed to intense beams of monochromatic soft X-ray photons from synchrotron beamlines and photoproducts were analyzed by means of time-of-flight mass spectrometry. Mass spectra were recorded for fixed photon energies, and partial ion yield spectra were recorded as a function of photon energy. The combination of mass spectrometry and soft X-ray spectroscopy allows for a direct correlation of protein electronic structure with various photoionization channels. Non-dissociative single and double ionization are used as a reference. The contribution of both channels to various backbone scission channels is quantified and related to activation energies and protonation sites. Soft X-ray absorption mass spectrometry combines fast energy deposition with single and double ionization and could complement established activation techniques. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Ion Elevators and Escalators in Multilevel Structures for Lossless Ion Manipulations

We describe two approaches based upon ion ‘elevator’ and ‘escalator’ components that allow moving ions to different levels in structures for lossless ion manipulations (SLIM). Guided by ion motion simulations we designed elevator and escalator components providing essentially lossless transmission in multi-level designs based upon ion current measurements. The ion elevator design allowed ions to efficiently bridge a 4 mm gap between levels. The component was integrated in a SLIM and coupled to a QTOF mass spectrometer using an ion funnel interface to evaluate the m/z range transmitted as compared to transmission within a level (e.g. in a linear section). Mass spectra for singly-charged ions of m/z 600-2700 produced similar mass spectra for both elevator and straight (linear motion) components. In the ion escalator design, traveling waves (TW) were utilized to transport ions efficiently between two SLIM levels. Ion current measurements and ion mobility (IM) spectrometry analysis illustrated that ions can be transported between TW-SLIM levels with no significant loss of either ions or IM resolution. These developments provide a path for the development of multilevel designs providing e.g. much longer IM path lengths, more compact designs, and the implementation of much more complex SLIM devices in which e.g. different levels may operate at different temperatures or with different gases.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

A search for new phenomena in pp collisions at $\sqrt{s} = 13\,\text {TeV} $ in final states with missing transverse momentum and at least one jet using the $\alpha _{\mathrm {T}}$ variable

A search for new phenomena is performed in final states containing one or more jets and an imbalance in transverse momentum in pp collisions at a centre-of-mass energy of 13 $\,\text {TeV}$ . The analysed data sample, recorded with the CMS detector at the CERN LHC, corresponds to an integrated luminosity of 2.3 $\,\text {fb}^{-1}$ . Several kinematic variables are employed to suppress the dominant background, multijet production, as well as to discriminate between other standard model and new physics processes. The search provides sensitivity to a broad range of new-physics models that yield a stable weakly interacting massive particle. The number of observed candidate events is found to agree with the expected contributions from standard model processes, and the result is interpreted in the mass parameter space of fourteen simplified supersymmetric models that assume the pair production of gluinos or squarks and a range of decay modes. For models that assume gluino pair production, masses up to 1575 and 975 $\,\text {GeV}$ are excluded for gluinos and neutralinos, respectively. For models involving the pair production of top squarks and compressed mass spectra, top squark masses up to 400 $\,\text {GeV}$ are excluded.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1971

Lunar orbital mass spectrometer experiment

The design, development, manufacture, test and calibration of five lunar orbital mass spectrometers with the four associated ground support equipment test sets are discussed. A mass spectrometer was installed in the Apollo 15 and one in the Apollo 16 Scientific Instrument Module within the Service Module. The Apollo 15 mass spectrometer was operated with collection of 38 hours of mass spectra data during lunar orbit and 50 hours of data were collected during transearth coast. The Apollo 16 mass spectrometer was operated with collection of 76 hours of mass spectra data during lunar orbit. However, the Apollo 16 mass spectrometer was ejected into lunar orbit upon malfunction of spacecraft boom system just prior to transearth insection and no transearth coast data was possible.

Lord, W. P.↗
NASA NTRS2010

Electronic drive and acquisition system for mass spectrometry

The present invention discloses a mixed signal RF drive electronics board that offers small, low power, reliable, and customizable method for driving and generating mass spectra from a mass spectrometer, and for control of other functions such as electron ionizer, ion focusing, single-ion detection, multi-channel data accumulation and, if desired, front-end interfaces such as pumps, valves, heaters, and columns.

Schaefer, Rembrandt Thomas↗
DOE OSTI2015

MOLECULAR OXYGEN IN OORT CLOUD COMET 1P/HALLEY

Recently, the ROSINA mass spectrometer suite on board the European Space Agency's Rosetta spacecraft discovered an abundant amount of molecular oxygen, O{sub 2}, in the coma of Jupiter family comet 67P/Churyumov–Gerasimenko of O{sub 2}/H{sub 2}O = 3.80 ± 0.85%. It could be shown that O{sub 2} is indeed a parent species and that the derived abundances point to a primordial origin. Crucial questions are whether the O{sub 2} abundance is peculiar to comet 67P/Churyumov–Gerasimenko or Jupiter family comets in general, and also whether Oort cloud comets such as comet 1P/Halley contain similar amounts of molecular oxygen. We investigated mass spectra obtained by the Neutral Mass Spectrometer instrument during the flyby by the European Space Agency's Giotto probe of comet 1P/Halley. Our investigation indicates that a production rate of O{sub 2} of 3.7 ± 1.7% with respect to water is indeed compatible with the obtained Halley data and therefore that O{sub 2} might be a rather common and abundant parent species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗