WorldWideScience

Sample records for total molecular mass

  1. Total molecular gas masses of Planck - Herschel selected strongly lensed hyper luminous infrared galaxies

    Science.gov (United States)

    Harrington, K. C.; Yun, M. S.; Magnelli, B.; Frayer, D. T.; Karim, A.; Weiß, A.; Riechers, D.; Jiménez-Andrade, E. F.; Berman, D.; Lowenthal, J.; Bertoldi, F.

    2018-03-01

    We report the detection of CO(1-0) line emission from seven Planck and Herschel selected hyper luminous ({L_{IR (8-1000{μ m})} > 10^{13} L_{⊙}) infrared galaxies with the Green Bank Telescope (GBT). CO(1-0) measurements are a vital tool to trace the bulk molecular gas mass across all redshifts. Our results place tight constraints on the total gas content of these most apparently luminous high-z star-forming galaxies (apparent IR luminosities of LIR > 1013 - 14 L⊙), while we confirm their predetermined redshifts measured using the Large Millimeter Telescope, LMT (zCO = 1.33-3.26). The CO(1-0) lines show similar profiles as compared to Jup = 2-4 transitions previously observed with the LMT. We report enhanced infrared to CO line luminosity ratios of = 110 ± 22 L_{⊙} (K km s^{-1} pc^{-2})^{-1} compared to normal star-forming galaxies, yet similar to those of well-studied IR-luminous galaxies at high-z. We find average brightness temperature ratios of 〈 r21〉 = 0.93 (2 sources), 〈 r31〉 = 0.34 (5 sources), and 〈 r41〉 = 0.18 (1 source). The r31 and r41 values are roughly half the average values for SMGs. We estimate the total gas mass content as {μ M_{H2} = (0.9-27.2) × 10^{11} (α _CO/0.8) M_{⊙}, where μ is the magnification factor and αCO is the CO line luminosity to molecular hydrogen gas mass conversion factor. The rapid gas depletion times, = 80} Myr, reveal vigorous starburst activity, and contrast the Gyr depletion time-scales observed in local, normal star-forming galaxies.

  2. Chemical effect on total mass attenuation coefficients of V, Cr, Mn, Co and Ni

    International Nuclear Information System (INIS)

    Soeguet, Oe.; Colak, S.; Bueyuekkasap, E.; Kuecuekoender, A.

    2002-01-01

    Detailed interpretation of data obtained from X-ray transmission measurements usually depends on the assumption that the contribution of each element is additive. This assumption yields the mixture rule for X-ray attenuation coefficients which is valid if molecular and chemical effects are negligible. Total mass attenuation coefficients of V, Cr, Mn, Co and Ni in various their compounds was measured. Absorption corrections were carried on data for ligands in the compounds. It was found that V, Cr, Mn, Co and Ni had different total mass attenuation coefficients in the different compounds. Results were compared with theoretical values of HUBBELL and SELTZER. (author)

  3. Detection of sputtered molecular doubly charged anions: a comparison of secondary-ion mass spectrometry (SIMS) and accelerator mass spectrometry (AMS)

    International Nuclear Information System (INIS)

    Gnaser, Hubert; Golser, Robin; Kutschera, Walter; Priller, Alfred; Steier, Peter; Vockenhuber, Christof

    2004-01-01

    The detection of small molecular dianions by secondary-ion mass spectrometry (SIMS) and by accelerator mass spectrometry (AMS) is compared. In SIMS, the existence of these dianions can be identified safely if the total mass number of the molecule is odd and the dianion is hence detected at a half-integral mass number. The occurrence of fragmentation processes which may interfere with this scheme, is illustrated by means of the energy spectra of singly and doubly charged negative cluster ions. As compared to SIMS, AMS can rely, in addition, on the break-up of molecular species in the stripping process: this allows to monitor the simultaneous arrival of several atomic constituents with a clear energetic pattern in coincidence at the detector. This feature is exemplified for the C 10 2- dianion

  4. High- and low-molecular-mass microbial surfactants.

    Science.gov (United States)

    Rosenberg, E; Ron, E Z

    1999-08-01

    Microorganisms synthesize a wide variety of high- and low-molecular-mass bioemulsifiers. The low-molecular-mass bioemulsifiers are generally glycolipids, such as trehalose lipids, sophorolipids and rhamnolipids, or lipopeptides, such as surfactin, gramicidin S and polymyxin. The high-molecular-mass bioemulsifiers are amphipathic polysaccharides, proteins, lipopolysaccharides, lipoproteins or complex mixtures of these biopolymers. The low-molecular-mass bioemulsifiers lower surface and interfacial tensions, whereas the higher-molecular-mass bioemulsifiers are more effective at stabilizing oil-in-water emulsions. Three natural roles for bioemulsifiers have been proposed: (i) increasing the surface area of hydrophobic water-insoluble growth substrates; (ii) increasing the bioavailability of hydrophobic substrates by increasing their apparent solubility or desorbing them from surfaces; (iii) regulating the attachment and detachment of microorganisms to and from surfaces. Bioemulsifiers have several important advantages over chemical surfactants, which should allow them to become prominent in industrial and environmental applications. The potential commercial applications of bioemulsifiers include bioremediation of oil-polluted soil and water, enhanced oil recovery, replacement of chlorinated solvents used in cleaning-up oil-contaminated pipes, vessels and machinery, use in the detergent industry, formulations of herbicides and pesticides and formation of stable oil-in-water emulsions for the food and cosmetic industries.

  5. Exploring the Relationship between Skeletal Mass and Total Body Mass in Birds.

    Science.gov (United States)

    Martin-Silverstone, Elizabeth; Vincze, Orsolya; McCann, Ria; Jonsson, Carl H W; Palmer, Colin; Kaiser, Gary; Dyke, Gareth

    2015-01-01

    Total body mass (TBM) is known to be related to a number of different osteological features in vertebrates, including limb element measurements and total skeletal mass. The relationship between skeletal mass and TBM in birds has been suggested as a way of estimating the latter in cases where only the skeleton is known (e.g., fossils). This relationship has thus also been applied to other extinct vertebrates, including the non-avian pterosaurs, while other studies have used additional skeletal correlates found in modern birds to estimate TBM. However, most previous studies have used TBM compiled from the literature rather than from direct measurements, producing values from population averages rather than from individuals. Here, we report a new dataset of 487 extant birds encompassing 79 species that have skeletal mass and TBM recorded at the time of collection or preparation. We combine both historical and new data for analyses with phylogenetic control and find a similar and well-correlated relationship between skeletal mass and TBM. Thus, we confirm that TBM and skeletal mass are accurate proxies for estimating one another. We also look at other factors that may have an effect on avian body mass, including sex, ontogenetic stage, and flight mode. While data are well-correlated in all cases, phylogeny is a major control on TBM in birds strongly suggesting that this relationship is not appropriate for estimating the total mass of taxa outside of crown birds, Neornithes (e.g., non-avian dinosaurs, pterosaurs). Data also reveal large variability in both bird skeletal and TBM within single species; caution should thus be applied when using published mass to test direct correlations with skeletal mass and bone lengths.

  6. xGASS: total cold gas scaling relations and molecular-to-atomic gas ratios of galaxies in the local Universe

    Science.gov (United States)

    Catinella, Barbara; Saintonge, Amélie; Janowiecki, Steven; Cortese, Luca; Davé, Romeel; Lemonias, Jenna J.; Cooper, Andrew P.; Schiminovich, David; Hummels, Cameron B.; Fabello, Silvia; Geréb, Katinka; Kilborn, Virginia; Wang, Jing

    2018-05-01

    We present the extended GALEX Arecibo SDSS Survey (xGASS), a gas fraction-limited census of the atomic hydrogen (H I) gas content of 1179 galaxies selected only by stellar mass (M⋆ = 109-1011.5 M⊙) and redshift (0.01 new Arecibo observations of 208 galaxies, for which we release catalogues and H I spectra. In addition to extending the GASS H I scaling relations by one decade in stellar mass, we quantify total (atomic+molecular) cold gas fractions and molecular-to-atomic gas mass ratios, Rmol, for the subset of 477 galaxies observed with the IRAM 30 m telescope. We find that atomic gas fractions keep increasing with decreasing stellar mass, with no sign of a plateau down to log M⋆/M⊙ = 9. Total gas reservoirs remain H I-dominated across our full stellar mass range, hence total gas fraction scaling relations closely resemble atomic ones, but with a scatter that strongly correlates with Rmol, especially at fixed specific star formation rate. On average, Rmol weakly increases with stellar mass and stellar surface density μ⋆, but individual values vary by almost two orders of magnitude at fixed M⋆ or μ⋆. We show that, for galaxies on the star-forming sequence, variations of Rmol are mostly driven by changes of the H I reservoirs, with a clear dependence on μ⋆. Establishing if galaxy mass or structure plays the most important role in regulating the cold gas content of galaxies requires an accurate separation of bulge and disc components for the study of gas scaling relations.

  7. The effect of the molecular mass on the sputtering by electrosprayed nanodroplets

    Energy Technology Data Exchange (ETDEWEB)

    Borrajo-Pelaez, Rafael; Gamero-Castaño, Manuel, E-mail: mgameroc@uci.edu

    2015-07-30

    Highlights: • We study the effect of the molecular mass on nanodroplet sputtering of silicon. • The impact phenomenology is a strong function of the projectile’s molecular mass. • Nanodroplet sputtering intrinsically is a molecular scale phenomenon. - Abstract: Energetic bombardment of covalently bonded materials by electrosprayed nanodroplets causes sputtering and topographic changes on the surface of the target. This work investigates the influence of the projectile's molecular mass on these phenomena by sputtering single-crystal silicon wafers with a variety of liquids (molecular masses between 45.0 and 773.3 amu), and acceleration voltages. The electrosprays are characterized via time of flight to determine the charge to mass ratio of the nanodroplets which, together with the acceleration voltage, yield the impact velocity, the stagnation pressure, and the molecular kinetic energy of the projectile. The estimated range of droplet diameters is 20–79 nm, while the impact velocity, the stagnation pressure and the molecular kinetic energy range between 2.9–10 km/s, 4.7–63 GPa, and 2.1–98 eV. We find that the damage on the surface of the targets strongly depends on the molecular mass of the projectile: liquids with low molecular mass sputter significantly less and produce nanometric indentations and low surface roughness, the latter increasing moderately with stagnation pressure; in contrast, the roughness and sputtering caused by the impacts of droplets with larger molecular mass reach significantly higher values, and exhibit non-monotonic behaviors. The maximum sputtering yields for formamide, EAN, EMI-BF{sub 4}, EMI-Im, TES, and TPP are 0.20, 0.75, 1.20, 2.80, 4.00 and 2.90 silicon atoms per molecule in the projectile. These trends indicate that despite their rather large diameters, the sputtering by electrosprayed nanodroplets is intrinsically a molecular scale phenomenon.

  8. Nuclear molecular structure in heavy mass systems

    International Nuclear Information System (INIS)

    Arctaedius, T.; Bargholtz, C.

    1989-04-01

    A study is made of nuclear molecular configurations involving one heavy mass partner. The stability of these configurations to mass flow and to fission is investigated as well as their population in fusion reactions. It is concluded that shell effects in combination with the effects of angular momentum may be important in stabilizing certain configurations. A possible relation of these configurations to the so called superdeformed states is pointed out. The spectrum of rotational and vibrational trasitions within molecular configurations is investigated. For sufficiently mass-asymmetric systems the engergies of vibrational transitions are comparable to the neutron separation energy. Gamma radiation from such transitions may then be observable above the background of statistical transitions. The gamma spectrum and the directional distribution of the radioation following fusion reactions with 12 C and 16 O are calculated. (authors)

  9. Molecular dynamics of nanodroplet impact: The effect of the projectile’s molecular mass on sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Saiz, Fernan [Department of Chemistry, Imperial College of Science, Technology and Medicine, South Kensington, London, SW7 2A7 (United Kingdom); Gamero-Castaño, Manuel, E-mail: mgameroc@uci.edu [Department of Mechanical and Aerospace Engineering, University of California, Irvine, California, 92697 (United States)

    2016-06-15

    The impact of electrosprayed nanodroplets on ceramics at several km/s alters the atomic order of the target, causing sputtering, surface amorphization and cratering. The molecular mass of the projectile is known to have a strong effect on the impact phenomenology, and this article aims to rationalize this dependency using molecular dynamics. To achieve this goal, the article models the impact of four projectiles with molecular masses between 45 and 391 amu, and identical diameters and kinetic energies, 10 nm and 63 keV, striking a silicon target. In agreement with experiments, the simulations show that the number of sputtered atoms strongly increases with molecular mass. This is due to the increasing intensity of collision cascades with molecular mass: when the fixed kinetic energy of the projectile is distributed among fewer, more massive molecules, their collisions with the target produce knock-on atoms with higher energies, which in turn generate more energetic and larger numbers of secondary and tertiary knock-on atoms. The more energetic collision cascades intensify both knock-on sputtering and, upon thermalization, thermal sputtering. Besides enhancing sputtering, heavier molecules also increase the fraction of the projectile’s energy that is transferred to the target, as well as the fraction of this energy that is dissipated.

  10. Molecular dynamics of nanodroplet impact: The effect of the projectile’s molecular mass on sputtering

    International Nuclear Information System (INIS)

    Saiz, Fernan; Gamero-Castaño, Manuel

    2016-01-01

    The impact of electrosprayed nanodroplets on ceramics at several km/s alters the atomic order of the target, causing sputtering, surface amorphization and cratering. The molecular mass of the projectile is known to have a strong effect on the impact phenomenology, and this article aims to rationalize this dependency using molecular dynamics. To achieve this goal, the article models the impact of four projectiles with molecular masses between 45 and 391 amu, and identical diameters and kinetic energies, 10 nm and 63 keV, striking a silicon target. In agreement with experiments, the simulations show that the number of sputtered atoms strongly increases with molecular mass. This is due to the increasing intensity of collision cascades with molecular mass: when the fixed kinetic energy of the projectile is distributed among fewer, more massive molecules, their collisions with the target produce knock-on atoms with higher energies, which in turn generate more energetic and larger numbers of secondary and tertiary knock-on atoms. The more energetic collision cascades intensify both knock-on sputtering and, upon thermalization, thermal sputtering. Besides enhancing sputtering, heavier molecules also increase the fraction of the projectile’s energy that is transferred to the target, as well as the fraction of this energy that is dissipated.

  11. Phenotyping polyclonal kappa and lambda light chain molecular mass distributions in patient serum using mass spectrometry.

    Science.gov (United States)

    Barnidge, David R; Dasari, Surendra; Ramirez-Alvarado, Marina; Fontan, Adrian; Willrich, Maria A V; Tschumper, Renee C; Jelinek, Diane F; Snyder, Melissa R; Dispenzieri, Angela; Katzmann, Jerry A; Murray, David L

    2014-11-07

    We previously described a microLC-ESI-Q-TOF MS method for identifying monoclonal immunoglobulins in serum and then tracking them over time using their accurate molecular mass. Here we demonstrate how the same methodology can be used to identify and characterize polyclonal immunoglobulins in serum. We establish that two molecular mass distributions observed by microLC-ESI-Q-TOF MS are from polyclonal kappa and lambda light chains using a combination of theoretical molecular masses from gene sequence data and the analysis of commercially available purified polyclonal IgG kappa and IgG lambda from normal human serum. A linear regression comparison of kappa/lambda ratios for 74 serum samples (25 hypergammaglobulinemia, 24 hypogammaglobulinemia, 25 normal) determined by microflowLC-ESI-Q-TOF MS and immunonephelometry had a slope of 1.37 and a correlation coefficient of 0.639. In addition to providing kappa/lambda ratios, the same microLC-ESI-Q-TOF MS analysis can determine the molecular mass for oligoclonal light chains observed above the polyclonal background in patient samples. In 2 patients with immune disorders and hypergammaglobulinemia, we observed a skewed polyclonal molecular mass distribution which translated into biased kappa/lambda ratios. Mass spectrometry provides a rapid and simple way to combine the polyclonal kappa/lambda light chain abundance ratios with the identification of dominant monoclonal as well as oligoclonal light chain immunoglobulins. We anticipate that this approach to evaluating immunoglobulin light chains will lead to improved understanding of immune deficiencies, autoimmune diseases, and antibody responses.

  12. Molecular engineering problems in heat and mass transfer

    International Nuclear Information System (INIS)

    Kotake, S.

    1991-01-01

    As for developing, manufacturing and applying new materials of advanced functions such as high-performance devices and high-temperature materials, fundamental understanding of the phenomena from the standpoint of molecular and atomic levels has been required. In these problems, the processes of heat and mass transfer play an important role, being one of the rate-controlling factors. But the energy levels associated with heat and mass transfer are of the orders much less than those of chemical reaction, and it is not easy to understand the thermal problems on the molecular and atomic basis. This paper views the processes of heat and mass transfer from the dynamical motions of atom and molecule for thermal engineering problems. Especially, problems are considered of heat conduction in fine-ceramics, sintered materials of high heat conductivity or high heat-insulation, phase change of condensation in vapor deposition processes such as CVD and PVD, and radiation in laser processing

  13. In situ monitoring of molecular changes during cell differentiation processes in marine macroalgae through mass spectrometric imaging.

    Science.gov (United States)

    Kessler, Ralf W; Crecelius, Anna C; Schubert, Ulrich S; Wichard, Thomas

    2017-08-01

    Matrix-assisted laser desorption/ionization mass spectrometric imaging (MALDI-MSI) was employed to discriminate between cell differentiation processes in macroalgae. One of the key developmental processes in the algal life cycle is the production of germ cells (gametes and zoids). The gametogenesis of the marine green macroalga Ulva mutabilis (Chlorophyta) was monitored by metabolomic snapshots of the surface, when blade cells differentiate synchronously into gametangia and giving rise to gametes. To establish MSI for macroalgae, dimethylsulfoniopropionate (DMSP), a known algal osmolyte, was determined. MSI of the surface of U. mutabilis followed by chemometric data analysis revealed dynamic metabolomic changes during cell differentiation. DMSP and a total of 55 specific molecular biomarkers, which could be assigned to important stages of the gametogenesis, were detected. Our research contributes to the understanding of molecular mechanisms underlying macroalgal cell differentiation. Graphical abstract Molecular changes during cell differentiation of the marine macroalga Ulva were visualized by matrix assisted laser desorption/ionization mass spectrometric imaging (MALDI-MSI).

  14. Mass transport thermodynamics in nonisothermal molecular liquid mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Semenov, Semen N [Institute for Biochemical Physics, Russian Academy of Sciences, Moscow (Russian Federation); Schimpf, M E [Department of Chemistry and Biochemistry, Boise State University, Boise, ID (United States)

    2009-10-31

    Mass transport in a nonisothermal binary molecular mixture is systematically discussed in terms of nonequilibrium thermodynamics, which for the first time allows a consistent and unambiguous description of the process. The thermodynamic and hydrodynamic approaches are compared, revealing that nonequilibrium thermodynamics and physicochemical hydrodynamics yield essentially the same results for molecular systems. The applicability limits for the proposed version of the thermodynamic approach are determined for large particles. (methodological notes)

  15. Detection of irradiated food by the changes in protein molecular mass distribution

    International Nuclear Information System (INIS)

    Niciforovic, A.; Radojcic, M.; Milosavljevic, B.H.

    1998-01-01

    Complete text of publication follows. The present work deals with the radiation-induced damage of proteins, which is followed by the change in the molecular mass. The phenomenon was studied on protein rich samples, i.e., chicken meat and dehydrated egg white. The radiation dose applied was in the range of the ones used for food microbial control. Chicken drumstick and chicken white meat proteins were separated according to their molecular mass. The protein profile was compared to the meat samples irradiated in the frozen state with 5 kGy at 60 Co source. In the case of chicken white meat, irradiation produces both nonselective protein scission (e.g. the amount of proteins of molecular mass larger than 30 kDa decreases, while the amount of proteins of molecular mass smaller than 30 kDa increases), and selective protein scission (e.g. appearance of a protein fragment of molecular mass equal to 18 kDa). In the case of chicken drumstick proteins the irradiation induces both the protein scission and the aggregation. The changes are nonspecific as well as specific and the generation of Mm = 18 kDa protein fragment was observed again. Irradiation of aerated dehydrated egg white proteins produces only nonselective protein scission. The results are discussed in view of the routine application of SDS-PAGE method for the detection of irradiated foodstuff

  16. STELLAR AND TOTAL BARYON MASS FRACTIONS IN GROUPS AND CLUSTERS SINCE REDSHIFT 1

    International Nuclear Information System (INIS)

    Giodini, S.; Pierini, D.; Finoguenov, A.; Pratt, G. W.; Boehringer, H.; Leauthaud, A.; Guzzo, L.; Aussel, H.; Bolzonella, M.; Capak, P.; Elvis, M.; Hasinger, G.; Ilbert, O.; Kartaltepe, J. S.; Koekemoer, A. M.; Lilly, S. J.; Massey, R.; Rhodes, J.; Salvato, M.; McCracken, H. J.

    2009-01-01

    We investigate if the discrepancy between estimates of the total baryon mass fraction obtained from observations of the cosmic microwave background (CMB) and of galaxy groups/clusters persists when a large sample of groups is considered. To this purpose, 91 candidate X-ray groups/poor clusters at redshift 0.1 ≤ z ≤ 1 are selected from the COSMOS 2 deg 2 survey, based only on their X-ray luminosity and extent. This sample is complemented by 27 nearby clusters with a robust, analogous determination of the total and stellar mass inside R 500 . The total sample of 118 groups and clusters with z ≤ 1 spans a range in M 500 of ∼10 13 -10 15 M sun . We find that the stellar mass fraction associated with galaxies at R 500 decreases with increasing total mass as M -0.37±0.04 500 , independent of redshift. Estimating the total gas mass fraction from a recently derived, high-quality scaling relation, the total baryon mass fraction (f stars+gas 500 = f stars 500 + f gas 500 ) is found to increase by ∼25%, when M 500 increases from (M) = 5 x 10 13 M sun to (M) = 7 x 10 14 M sun . After consideration of a plausible contribution due to intracluster light (11%-22% of the total stellar mass) and gas depletion through the hierarchical assembly process (10% of the gas mass), the estimated values of the total baryon mass fraction are still lower than the latest CMB measure of the same quantity (WMAP5), at a significance level of 3.3σ for groups of (M) = 5 x 10 13 M sun . The discrepancy decreases toward higher total masses, such that it is 1σ at (M) = 7 x 10 14 M sun . We discuss this result in terms of nongravitational processes such as feedback and filamentary heating.

  17. Associations of Infant Subcutaneous Fat Mass with Total and Abdominal Fat Mass at School-Age: The Generation R Study.

    Science.gov (United States)

    Santos, Susana; Gaillard, Romy; Oliveira, Andreia; Barros, Henrique; Abrahamse-Berkeveld, Marieke; van der Beek, Eline M; Hofman, Albert; Jaddoe, Vincent W V

    2016-09-01

    Skinfold thickness enables the measurement of overall and regional subcutaneous fatness in infancy and may be associated with total and abdominal body fat in later childhood. We examined the associations of subcutaneous fat in infancy with total and abdominal fat at school-age. In a population-based prospective cohort study among 821 children, we calculated total subcutaneous fat (sum of biceps, triceps, suprailiacal, and subscapular skinfold thicknesses) and central-to-total subcutaneous fat ratio (sum of suprailiacal and subscapular skinfold thicknesses/total subcutaneous fat) at 1.5 and 24 months. At 6 years, we measured fat mass index (total fat/height(3) ), central-to-total fat ratio (trunk fat/total fat), and android-to-gynoid fat ratio (android fat/gynoid fat) by dual-energy X-ray absorptiometry and preperitoneal fat mass area by abdominal ultrasound. Central-to-total subcutaneous fat ratio at 1.5 months was positively associated with fat mass index and central-to-total fat ratio at 6 years, whereas both total and central-to-total subcutaneous fat ratio at 24 months were positively associated with all childhood adiposity measures. A 1-standard-deviation scores higher total subcutaneous fat at 24 months was associated with an increased risk of childhood overweight (odds ratio 1.70, 95% confidence interval 1.36, 2.12). These associations were weaker than those for body mass index and stronger among girls than boys. Subcutaneous fat in infancy is positively associated with total and abdominal fat at school-age. Our results also suggest that skinfold thicknesses add little value to estimate later body fat, as compared with body mass index. © 2016 John Wiley & Sons Ltd.

  18. Direct molecular mass determination of trehalose monomycolate from 11 species of mycobacteria by MALDI-TOF mass spectrometry.

    Science.gov (United States)

    Fujita, Yukiko; Naka, Takashi; Doi, Takeshi; Yano, Ikuya

    2005-05-01

    Direct estimation of the molecular mass of single molecular species of trehalose 6-monomycolate (TMM), a ubiquitous cell-wall component of mycobacteria, was performed by matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry. When less than 1 microg TMM was analysed by MALDI-TOF mass spectrometry, quasimolecular ions [M+Na]+ of each molecular species were demonstrated and the numbers of carbons and double bonds (or cyclopropane rings) were determined. Since the introduction of oxygen atoms such as carbonyl, methoxy and ester groups yielded the appropriate shift of mass ions, the major subclasses of mycolic acid (alpha, methoxy, keto and wax ester) were identified without resorting to hydrolytic procedures. The results showed a marked difference in the molecular species composition of TMM among mycobacterial species. Unexpectedly, differing from other mycoloyl glycolipids, TMM from Mycobacterium tuberculosis showed a distinctive mass pattern, with abundant odd-carbon-numbered monocyclopropanoic (or monoenoic) alpha-mycolates besides dicyclopropanoic mycolate, ranging from C75 to C85, odd- and even-carbon-numbered methoxymycolates ranging from C83 to C94 and even- and odd-carbon-numbered ketomycolates ranging from C83 to C90. In contrast, TMM from Mycobacterium bovis (wild strain and BCG substrains) possessed even-carbon-numbered dicyclopropanoic alpha-mycolates. BCG Connaught strain lacked methoxymycolates almost completely. These results were confirmed by MALDI-TOF mass analysis of mycolic acid methyl esters liberated by alkaline hydrolysis and methylation of the original TMM. Wax ester-mycoloyl TMM molecular species were demonstrated for the first time as an intact form in the Mycobacterium avium-intracellulare group, M. phlei and M. flavescens. The M. avium-intracellulare group possessed predominantly C85 and C87 wax ester-mycoloyl TMM, while M. phlei and the rapid growers tested contained C80, C81, C82 and C83 wax ester

  19. An algorithm for mass matrix calculation of internally constrained molecular geometries

    International Nuclear Information System (INIS)

    Aryanpour, Masoud; Dhanda, Abhishek; Pitsch, Heinz

    2008-01-01

    Dynamic models for molecular systems require the determination of corresponding mass matrix. For constrained geometries, these computations are often not trivial but need special considerations. Here, assembling the mass matrix of internally constrained molecular structures is formulated as an optimization problem. Analytical expressions are derived for the solution of the different possible cases depending on the rank of the constraint matrix. Geometrical interpretations are further used to enhance the solution concept. As an application, we evaluate the mass matrix for a constrained molecule undergoing an electron-transfer reaction. The preexponential factor for this reaction is computed based on the harmonic model

  20. An algorithm for mass matrix calculation of internally constrained molecular geometries.

    Science.gov (United States)

    Aryanpour, Masoud; Dhanda, Abhishek; Pitsch, Heinz

    2008-01-28

    Dynamic models for molecular systems require the determination of corresponding mass matrix. For constrained geometries, these computations are often not trivial but need special considerations. Here, assembling the mass matrix of internally constrained molecular structures is formulated as an optimization problem. Analytical expressions are derived for the solution of the different possible cases depending on the rank of the constraint matrix. Geometrical interpretations are further used to enhance the solution concept. As an application, we evaluate the mass matrix for a constrained molecule undergoing an electron-transfer reaction. The preexponential factor for this reaction is computed based on the harmonic model.

  1. Associations of infant subcutaneous fat mass with total and abdominal fat mass at school-age. The Generation R Study

    Science.gov (United States)

    Santos, Susana; Gaillard, Romy; Oliveira, Andreia; Barros, Henrique; Abrahamse-Berkeveld, Marieke; van der Beek, Eline M; Hofman, Albert; Jaddoe, Vincent WV

    2017-01-01

    Background Skinfold thickness enables the measurement of overall and regional subcutaneous fatness in infancy and may be associated with total and abdominal body fat in later childhood. We examined the associations of subcutaneous fat in infancy with total and abdominal fat at school-age. Methods In a population-based prospective cohort study among 821 children, we calculated total subcutaneous fat (sum of biceps, triceps, suprailiacal and subscapular skinfold thicknesses) and central-to-total subcutaneous fat ratio (sum of suprailiacal and subscapular skinfold thicknesses/total subcutaneous fat) at 1.5 and 24 months. At 6 years, we measured fat mass index (total fat/height3), central-to-total fat ratio (trunk fat/total fat) and android-to-gynoid fat ratio (android fat/gynoid fat) by dual-energy X-ray absorptiometry and preperitoneal fat mass area by abdominal ultrasound. Results Central-to-total subcutaneous fat ratio at 1.5 months was positively associated with fat mass index and central-to-total fat ratio at 6 years, whereas both total and central-to-total subcutaneous fat ratio at 24 months were positively associated with all childhood adiposity measures (pfat at 24 months was associated with an increased risk of childhood overweight (Odds Ratio 1.70 [95% Confidence Interval 1.36, 2.12]). These associations were weaker than those for body mass index and stronger among girls than boys. Conclusions Subcutaneous fat in infancy is positively associated with total and abdominal fat at school-age. Our results also suggest that skinfold thicknesses add little value to estimate later body fat, as compared to body mass index. PMID:27225335

  2. The circulating concentration and ratio of total and high molecular weight adiponectin in post-menopausal women with and without osteoporosis and its association with body mass index and biochemical markers of bone metabolism.

    Science.gov (United States)

    Sodi, R; Hazell, M J; Durham, B H; Rees, C; Ranganath, L R; Fraser, W D

    2009-09-01

    There is increasing evidence suggesting that adiponectin plays a role in the regulation of bone metabolism. This was a cross-sectional study of 34 post-menopausal women with and 37 without osteoporosis. All subjects had body mass index (BMI), bone mineral density (BMD), total-, high molecular weight (HMW)-adiponectin and their ratio, osteoprotegerin (OPG), a marker of bone resorption (betaCTX) and formation (P1NP) measured. We observed a positive correlation between BMI and BMD (r=0.44, plean subjects but there was no difference between those with or without osteoporosis. There were significant negative correlations between HMW/total-adiponectin ratio and BMI (r=-0.27, p=0.030) and with OPG (r=-0.44, pproduction of OPG thereby affecting osteoclasts mediated bone resorption.

  3. TRIMS: Validating T2 Molecular Effects for Neutrino Mass Experiments

    Science.gov (United States)

    Lin, Ying-Ting; Trims Collaboration

    2017-09-01

    The Tritium Recoil-Ion Mass Spectrometer (TRIMS) experiment examines the branching ratio of the molecular tritium (T2) beta decay to the bound state (3HeT+). Measuring this branching ratio helps to validate the current molecular final-state theory applied in neutrino mass experiments such as KATRIN and Project 8. TRIMS consists of a magnet-guided time-of-flight mass spectrometer with a detector located on each end. By measuring the kinetic energy and time-of-flight difference of the ions and beta particles reaching the detectors, we will be able to distinguish molecular ions from atomic ones and hence derive the ratio in question. We will give an update on the apparatus, simulation software, and analysis tools, including efforts to improve the resolution of our detectors and to characterize the stability and uniformity of our field sources. We will also share our commissioning results and prospects for physics data. The TRIMS experiment is supported by U.S. Department of Energy Office of Science, Office of Nuclear Physics, Award Number DE-FG02-97ER41020.

  4. Black hole mass measurement using molecular gas kinematics: what ALMA can do

    Science.gov (United States)

    Yoon, Ilsang

    2017-04-01

    We study the limits of the spatial and velocity resolution of radio interferometry to infer the mass of supermassive black holes (SMBHs) in galactic centres using the kinematics of circum-nuclear molecular gas, by considering the shapes of the galaxy surface brightness profile, signal-to-noise ratios (S/Ns) of the position-velocity diagram (PVD) and systematic errors due to the spatial and velocity structure of the molecular gas. We argue that for fixed galaxy stellar mass and SMBH mass, the spatial and velocity scales that need to be resolved increase and decrease, respectively, with decreasing Sérsic index of the galaxy surface brightness profile. We validate our arguments using simulated PVDs for varying beam size and velocity channel width. Furthermore, we consider the systematic effects on the inference of the SMBH mass by simulating PVDs including the spatial and velocity structure of the molecular gas, which demonstrates that their impacts are not significant for a PVD with good S/N unless the spatial and velocity scale associated with the systematic effects are comparable to or larger than the angular resolution and velocity channel width of the PVD from pure circular motion. Also, we caution that a bias in a galaxy surface brightness profile owing to the poor resolution of a galaxy photometric image can largely bias the SMBH mass by an order of magnitude. This study shows the promise and the limits of ALMA observations for measuring SMBH mass using molecular gas kinematics and provides a useful technical justification for an ALMA proposal with the science goal of measuring SMBH mass.

  5. The Total Mass of the Early-Type Galaxy NGC 4649 (M60

    Directory of Open Access Journals (Sweden)

    Ćirković, M. M.

    2008-12-01

    Full Text Available In this paper the problem of the total mass and the total mass-to-light ratio of the early-type galaxy NGC~4649 (M60 is analyzed. Use is made of two independent techniques: the X-ray methodology which is based on the temperature of the X-ray halo of NGC~4649 and the tracer mass estimator (TME which uses globular clusters (GCs observed in this galaxy. The mass is calculated in Newtonian and MOdified Newtonian Dynamics (MOND approaches and it is found that inside 3 effective radii ($R_e$ there is no need for large amounts of dark matter. Beyond $3R_e$ the dark matter starts to play important dynamical role. The possible reasons for the discrepancy between the estimates of the total mass based on X-rays and TME in the outer regions of NGC~4649 are also discussed.

  6. Cocoa content influences chocolate molecular profile investigated by MALDI-TOF mass spectrometry.

    Science.gov (United States)

    Bonatto, Cínthia C; Silva, Luciano P

    2015-06-01

    Chocolate authentication is a key aspect of quality control and safety. Matrix-assisted laser desorption ionization time-of flight (MALDI-TOF) mass spectrometry (MS) has been demonstrated to be useful for molecular profiling of cells, tissues, and even food. The present study evaluated if MALDI-TOF MS analysis on low molecular mass profile may classify chocolate samples according to the cocoa content. The molecular profiles of seven processed commercial chocolate samples were compared by using MALDI-TOF MS. Some ions detected exclusively in chocolate samples corresponded to the metabolites of cocoa or other constituents. This method showed the presence of three distinct clusters according to confectionery and sensorial features of the chocolates and was used to establish a mass spectra database. Also, novel chocolate samples were evaluated in order to check the validity of the method and to challenge the database created with the mass spectra of the primary samples. Thus, the method was shown to be reliable for clustering unknown samples into the main chocolate categories. Simple sample preparation of the MALDI-TOF MS approach described will allow the surveillance and monitoring of constituents during the molecular profiling of chocolates. © 2014 Society of Chemical Industry.

  7. The influence of starch molecular mass on the properties of extruded thermoplastic starch

    NARCIS (Netherlands)

    Vliegenthart, J.F.G.; Soest, J.J.G. van; Benes, K.; Wit, D. de

    1996-01-01

    The mechanical properties of a low and a high molecular mass thermoplastic starch (TPS) were monitored at water contents in the range of 5–30% (w/w). The granular starches were plasticized by extrusion processing with glycerol and water. The low molecular mass starch was prepared by partial acid

  8. Piezoelectric sensors based on molecular imprinted polymers for detection of low molecular mass analytes.

    Science.gov (United States)

    Uludağ, Yildiz; Piletsky, Sergey A; Turner, Anthony P F; Cooper, Matthew A

    2007-11-01

    Biomimetic recognition elements employed for the detection of analytes are commonly based on proteinaceous affibodies, immunoglobulins, single-chain and single-domain antibody fragments or aptamers. The alternative supra-molecular approach using a molecularly imprinted polymer now has proven utility in numerous applications ranging from liquid chromatography to bioassays. Despite inherent advantages compared with biochemical/biological recognition (which include robustness, storage endurance and lower costs) there are few contributions that describe quantitative analytical applications of molecularly imprinted polymers for relevant small molecular mass compounds in real-world samples. There is, however, significant literature describing the use of low-power, portable piezoelectric transducers to detect analytes in environmental monitoring and other application areas. Here we review the combination of molecularly imprinted polymers as recognition elements with piezoelectric biosensors for quantitative detection of small molecules. Analytes are classified by type and sample matrix presentation and various molecularly imprinted polymer synthetic fabrication strategies are also reviewed.

  9. Newer methods for the characterization of higher molecular mass coal derivatives

    International Nuclear Information System (INIS)

    Bartle, K.D.

    1983-01-01

    Recent developments in a number of areas in the analytical chemistry of higher molecular mass coal derivatives are critically reviewed, viz. supercritical fluid chromatography, size-exclusion chromatography, charge-transfer fractionation, nmr spectroscopy, mass spectrometry and electrochemical analysis. (orig.) [de

  10. Subset of Kappa and Lambda Germline Sequences Result in Light Chains with a Higher Molecular Mass Phenotype.

    Science.gov (United States)

    Barnidge, David R; Lundström, Susanna L; Zhang, Bo; Dasari, Surendra; Murray, David L; Zubarev, Roman A

    2015-12-04

    In our previous work, we showed that electrospray ionization of intact polyclonal kappa and lambda light chains isolated from normal serum generates two distinct, Gaussian-shaped, molecular mass distributions representing the light-chain repertoire. During the analysis of a large (>100) patient sample set, we noticed a low-intensity molecular mass distribution with a mean of approximately 24 250 Da, roughly 800 Da higher than the mean of the typical kappa molecular-mass distribution mean of 23 450 Da. We also observed distinct clones in this region that did not appear to contain any typical post-translational modifications that would account for such a large mass shift. To determine the origin of the high molecular mass clones, we performed de novo bottom-up mass spectrometry on a purified IgM monoclonal light chain that had a calculated molecular mass of 24 275.03 Da. The entire sequence of the monoclonal light chain was determined using multienzyme digestion and de novo sequence-alignment software and was found to belong to the germline allele IGKV2-30. The alignment of kappa germline sequences revealed ten IGKV2 and one IGKV4 sequences that contained additional amino acids in their CDR1 region, creating the high-molecular-mass phenotype. We also performed an alignment of lambda germline sequences, which showed additional amino acids in the CDR2 region, and the FR3 region of functional germline sequences that result in a high-molecular-mass phenotype. The work presented here illustrates the ability of mass spectrometry to provide information on the diversity of light-chain molecular mass phenotypes in circulation, which reflects the germline sequences selected by the immunoglobulin-secreting B-cell population.

  11. Total mass difference statistics algorithm: a new approach to identification of high-mass building blocks in electrospray ionization Fourier transform ion cyclotron mass spectrometry data of natural organic matter.

    Science.gov (United States)

    Kunenkov, Erast V; Kononikhin, Alexey S; Perminova, Irina V; Hertkorn, Norbert; Gaspar, Andras; Schmitt-Kopplin, Philippe; Popov, Igor A; Garmash, Andrew V; Nikolaev, Evgeniy N

    2009-12-15

    The ultrahigh-resolution Fourier transform ion cyclotron resonance (FTICR) mass spectrum of natural organic matter (NOM) contains several thousand peaks with dozens of molecules matching the same nominal mass. Such a complexity poses a significant challenge for automatic data interpretation, in which the most difficult task is molecular formula assignment, especially in the case of heavy and/or multielement ions. In this study, a new universal algorithm for automatic treatment of FTICR mass spectra of NOM and humic substances based on total mass difference statistics (TMDS) has been developed and implemented. The algorithm enables a blind search for unknown building blocks (instead of a priori known ones) by revealing repetitive patterns present in spectra. In this respect, it differs from all previously developed approaches. This algorithm was implemented in designing FIRAN-software for fully automated analysis of mass data with high peak density. The specific feature of FIRAN is its ability to assign formulas to heavy and/or multielement molecules using "virtual elements" approach. To verify the approach, it was used for processing mass spectra of sodium polystyrene sulfonate (PSS, M(w) = 2200 Da) and polymethacrylate (PMA, M(w) = 3290 Da) which produce heavy multielement and multiply-charged ions. Application of TMDS identified unambiguously monomers present in the polymers consistent with their structure: C(8)H(7)SO(3)Na for PSS and C(4)H(6)O(2) for PMA. It also allowed unambiguous formula assignment to all multiply-charged peaks including the heaviest peak in PMA spectrum at mass 4025.6625 with charge state 6- (mass bias -0.33 ppm). Application of the TMDS-algorithm to processing data on the Suwannee River FA has proven its unique capacities in analysis of spectra with high peak density: it has not only identified the known small building blocks in the structure of FA such as CH(2), H(2), C(2)H(2)O, O but the heavier unit at 154.027 amu. The latter was

  12. The influence of extruded starch molecular mass on the properties of extruded thermoplastic starch

    NARCIS (Netherlands)

    Soest, van J.J.G.; Benes, K.; Wit, de D.; Vliegenthart, J.F.G.

    1996-01-01

    The mechanical properties of a low and a high molecular mass thermoplastic starch (TPS) were monitored at water contents in the range of 5-30% (w/w). The granular starches were plasticized by extrusion processing with glycerol and water. The low molecular mass starch was prepared by partial acid

  13. Total body skeletal muscle mass: estimation by creatine (methyl-d3) dilution in humans

    Science.gov (United States)

    Walker, Ann C.; O'Connor-Semmes, Robin L.; Leonard, Michael S.; Miller, Ram R.; Stimpson, Stephen A.; Turner, Scott M.; Ravussin, Eric; Cefalu, William T.; Hellerstein, Marc K.; Evans, William J.

    2014-01-01

    Current methods for clinical estimation of total body skeletal muscle mass have significant limitations. We tested the hypothesis that creatine (methyl-d3) dilution (D3-creatine) measured by enrichment of urine D3-creatinine reveals total body creatine pool size, providing an accurate estimate of total body skeletal muscle mass. Healthy subjects with different muscle masses [n = 35: 20 men (19–30 yr, 70–84 yr), 15 postmenopausal women (51–62 yr, 70–84 yr)] were housed for 5 days. Optimal tracer dose was explored with single oral doses of 30, 60, or 100 mg D3-creatine given on day 1. Serial plasma samples were collected for D3-creatine pharmacokinetics. All urine was collected through day 5. Creatine and creatinine (deuterated and unlabeled) were measured by liquid chromatography mass spectrometry. Total body creatine pool size and muscle mass were calculated from D3-creatinine enrichment in urine. Muscle mass was also measured by magnetic resonance imaging (MRI), dual-energy x-ray absorptiometry (DXA), and traditional 24-h urine creatinine. D3-creatine was rapidly absorbed and cleared with variable urinary excretion. Isotopic steady-state of D3-creatinine enrichment in the urine was achieved by 30.7 ± 11.2 h. Mean steady-state enrichment in urine provided muscle mass estimates that correlated well with MRI estimates for all subjects (r = 0.868, P creatine dose determined by urine D3-creatinine enrichment provides an estimate of total body muscle mass strongly correlated with estimates from serial MRI with less bias than total lean body mass assessment by DXA. PMID:24764133

  14. Synchrotron based mass spectrometry to investigate the molecular properties of mineral-organic associations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Suet Yi; Kleber, Markus; Takahashi, Lynelle K.; Nico, Peter; Keiluweit, Marco; Ahmed, Musahid

    2013-04-01

    Soil organic matter (OM) is important because its decay drives life processes in the biosphere. Analysis of organic compounds in geological systems is difficult because of their intimate association with mineral surfaces. To date there is no procedure capable of quantitatively separating organic from mineral phases without creating artifacts or mass loss. Therefore, analytical techniques that can (a) generate information about both organic and mineral phases simultaneously and (b) allow the examination of predetermined high-interest regions of the sample as opposed to conventional bulk analytical techniques are valuable. Laser Desorption Synchrotron Postionization (synchrotron-LDPI) mass spectrometry is introduced as a novel analytical tool to characterize the molecular properties of organic compounds in mineral-organic samples from terrestrial systems, and it is demonstrated that when combined with Secondary Ion Mass Spectrometry (SIMS), can provide complementary information on mineral composition. Mass spectrometry along a decomposition gradient in density fractions, verifies the consistency of our results with bulk analytical techniques. We further demonstrate that by changing laser and photoionization energies, variations in molecular stability of organic compounds associated with mineral surfaces can be determined. The combination of synchrotron-LDPI and SIMS shows that the energetic conditions involved in desorption and ionization of organic matter may be a greater determinant of mass spectral signatures than the inherent molecular structure of the organic compounds investigated. The latter has implications for molecular models of natural organic matter that are based on mass spectrometric information.

  15. Total evaporation in thermal ionization mass spectrometry

    International Nuclear Information System (INIS)

    Callis, E.L.; Cappis, J.H.

    1996-01-01

    Experiments were conducted to assess the effects of impurities on the total evaporation method for mass spectrometric measurement of the isotope ratio of uranium. Standard samples were spiked with Na, Ca, Fe, Zr and Ba. The results indicated that only Fe, and possible Na, displayed any interference, and then only at high concentrations. One problem limiting the accuracy of the method is the determination of the relative efficiency of the collectors in the multicollector system. 3 refs., 1 tab

  16. Allometric relationship between changes of visceral fat and total fat mass

    DEFF Research Database (Denmark)

    Hallgreen, C. E.; Hall, K. D.

    2008-01-01

    Objective: To elucidate the mathematical relationship between changes of visceral adipose tissue (VAT) and total body fat mass (FM) during weight loss. Design: We hypothesized that changes of VAT mass are allometrically related to changes of FM, regardless of the type of weight-loss intervention...

  17. Linking the formation of molecular clouds and high-mass stars: a multi-tracer and multi-scale study

    International Nuclear Information System (INIS)

    Nguyen-Luong, Quang

    2012-01-01

    Star formation is a complex process involving many physical processes acting from the very large scales of the galaxy to the very small scales of individual stars. Among the highly debated topics, the gas to star-formation-rate (SFR) relation is an interesting topic for both the galactic and extragalactic communities. Although it is studied extensively for external galaxies, how this relation behaves with respect to the molecular clouds of the Milky Way is still unclear. The detailed mechanisms of the formation of molecular clouds and stars, especially high-mass stars, are still not clear. To tackle these two questions, we investigate the molecular cloud formation and the star formation activities in the W43 molecular cloud complex and the G035.39-00.33 filament. The first goal is to infer the connections of the gas-SFR relations of these two objects to those of other galactic molecular clouds and to extragalactic ones. The second goal is to look for indications that the converging flows theory has formed the W43 molecular cloud since it is the first theory to explain star formation self-consistently, from the onset of molecular clouds to the formation of seeds of (high-mass) stars. We use a large dataset of continuum tracers at 3.6--870 μm extracted from Galaxy-wide surveys such as HOBYS, EPOS, Hi-GAL, ATLASGAL, GLIMPSE, and MIPSGAL to trace the cloud structure, mass and star formation activities of both the W43 molecular cloud complex and the G035.39-00.33 filament. To explore the detailed formation mechanisms of the molecular cloud in W43 from low-density to very high-density gas, we take advantage of the existing H_I, "1"3CO 1-0 molecular line data from the VGPS and GRS surveys in combination with the new dedicated molecular line surveys with the IRAM 30 m. We characterise the W43 molecular complex as being a massive complex (M(total) ∼ 7.1 *10"6 M. over spatial extent of ∼ 140 pc), which has a high concentration of dense clumps (M(clumps) ∼ 8.4*10"5 M

  18. [Correlation of molecular weight and nanofiltration mass transfer coefficient of phenolic acid composition from Salvia miltiorrhiza].

    Science.gov (United States)

    Li, Cun-Yu; Wu, Xin; Gu, Jia-Mei; Li, Hong-Yang; Peng, Guo-Ping

    2018-04-01

    Based on the molecular sieving and solution-diffusion effect in nanofiltration separation, the correlation between initial concentration and mass transfer coefficient of three typical phenolic acids from Salvia miltiorrhiza was fitted to analyze the relationship among mass transfer coefficient, molecular weight and concentration. The experiment showed a linear relationship between operation pressure and membrane flux. Meanwhile, the membrane flux was gradually decayed with the increase of solute concentration. On the basis of the molecular sieving and solution-diffusion effect, the mass transfer coefficient and initial concentration of three phenolic acids showed a power function relationship, and the regression coefficients were all greater than 0.9. The mass transfer coefficient and molecular weight of three phenolic acids were negatively correlated with each other, and the order from high to low is protocatechualdehyde >rosmarinic acid> salvianolic acid B. The separation mechanism of nanofiltration for phenolic acids was further clarified through the analysis of the correlation of molecular weight and nanofiltration mass transfer coefficient. The findings provide references for nanofiltration separation, especially for traditional Chinese medicine with phenolic acids. Copyright© by the Chinese Pharmaceutical Association.

  19. Cyclodextrin--piroxicam inclusion complexes: analyses by mass spectrometry and molecular modelling

    Science.gov (United States)

    Gallagher, Richard T.; Ball, Christopher P.; Gatehouse, Deborah R.; Gates, Paul J.; Lobell, Mario; Derrick, Peter J.

    1997-11-01

    Mass spectrometry has been used to investigate the natures of non-covalent complexes formed between the anti-inflammatory drug piroxicam and [alpha]-, [beta]- and [gamma]-cyclodextrins. Energies of these complexes have been calculated by means of molecular modelling. There is a correlation between peak intensities in the mass spectra and the calculated energies.

  20. Mass spectral chemical fingerprints reveal the molecular dependence of exhaust particulate matters on engine speeds.

    Science.gov (United States)

    Li, Yi; Zhang, Hua; Zhao, Zongshan; Tian, Yong; Liu, Kun; Jie, Feifan; Zhu, Liang; Chen, Huanwen

    2018-05-01

    Particulate matters (PMs) emitted by automobile exhaust contribute to a significant fraction of the global PMs. Extractive atmospheric pressure chemical ionization mass spectrometry (EAPCI-MS) was developed to explore the molecular dependence of PMs collected from exhaust gases produced at different vehicle engine speeds. The mass spectral fingerprints of the organic compounds embedded in differentially sized PMs (e.g., 0.22-0.45, 0.45-1.00, 1.00-2.00, 2.00-3.00, 3.00-5.00, and 5.00-10.00μm) generated at different engine speeds (e.g., 1000, 1500, 2000, 2500, and 3000r/min) were chemically profiled in the mass range of mass to charge ratio (m/z) 50-800. Organic compounds, including alcohols, aldehydes, and esters, were detected in all the PMs tested, with varied concentration levels for each individual PM sample. At relatively low engine speeds (≤1500r/min), the total amount of organic species embedded in PMs of 0.22-1.00μm was greater than in PMs of other sizes, while more organic species were found in PMs of 5.00-10.00μm at high engine speeds (≥3000r/min), indicating that the organic compounds distributed in different sizes of PMs strongly correlated with the engine speed. The experimental data showed that the EAPCI-MS technique enables molecular characterization of PMs in exhaust, revealing the chemical dependence of PMs on the engine speeds (i.e., the combustion conditions) of automobiles. Copyright © 2017. Published by Elsevier B.V.

  1. Photoionization mass spectrometric studies of selected compounds in a molecular beam

    Energy Technology Data Exchange (ETDEWEB)

    Trott, W.M.

    1979-03-01

    Photoionization efficiency curves have been measured at moderate to high resolution for several species produced in supersonic molecular beams of acetone, acetone-d/sub 6/ and CS/sub 2/. The molecular beam photoionization mass spectrometer which has been assembled for this work is described. The performance of this instrument has been characterized by a number of experiments and calculations.

  2. Photoionization mass spectrometric studies of selected compounds in a molecular beam

    International Nuclear Information System (INIS)

    Trott, W.M.

    1979-03-01

    Photoionization efficiency curves have been measured at moderate to high resolution for several species produced in supersonic molecular beams of acetone, acetone-d 6 and CS 2 . The molecular beam photoionization mass spectrometer which has been assembled for this work is described. The performance of this instrument has been characterized by a number of experiments and calculations

  3. Thermally modulated nano-trampoline material as smart skin for gas molecular mass detection

    Science.gov (United States)

    Xia, Hua

    2012-06-01

    Conventional multi-component gas analysis is based either on laser spectroscopy, laser and photoacoustic absorption at specific wavelengths, or on gas chromatography by separating the components of a gas mixture primarily due to boiling point (or vapor pressure) differences. This paper will present a new gas molecular mass detection method based on thermally modulated nano-trampoline material as smart skin for gas molecular mass detection by fiber Bragg grating-based gas sensors. Such a nanomaterial and fiber Bragg grating integrated sensing device has been designed to be operated either at high-energy level (highly thermal strained status) or at low-energy level (low thermal strained status). Thermal energy absorption of gas molecular trigs the sensing device transition from high-thermal-energy status to low-thermal- energy status. Experiment has shown that thermal energy variation due to gas molecular thermal energy absorption is dependent upon the gas molecular mass, and can be detected by fiber Bragg resonant wavelength shift with a linear function from 17 kg/kmol to 32 kg/kmol and a sensitivity of 0.025 kg/kmol for a 5 micron-thick nano-trampoline structure and fiber Bragg grating integrated gas sensing device. The laboratory and field validation data have further demonstrated its fast response characteristics and reliability to be online gas analysis instrument for measuring effective gas molecular mass from single-component gas, binary-component gas mixture, and multi-gas mixture. The potential industrial applications include fouling and surge control for gas charge centrifugal compressor ethylene production, gas purity for hydrogen-cooled generator, gasification for syngas production, gasoline/diesel and natural gas fuel quality monitoring for consumer market.

  4. Mechanisms of plastic deformation in highly cross-linked UHMWPE for total hip components--the molecular physics viewpoint.

    Science.gov (United States)

    Takahashi, Yasuhito; Shishido, Takaaki; Yamamoto, Kengo; Masaoka, Toshinori; Kubo, Kosuke; Tateiwa, Toshiyuki; Pezzotti, Giuseppe

    2015-02-01

    Plastic deformation is an unavoidable event in biomedical polymeric implants for load-bearing application during long-term in-vivo service life, which involves a mass transfer process, irreversible chain motion, and molecular reorganization. Deformation-induced microstructural alterations greatly affect mechanical properties and durability of implant devices. The present research focused on evaluating, from a molecular physics viewpoint, the impact of externally applied strain (or stress) in ultra-high molecular weight polyethylene (UHMWPE) prostheses, subjected to radiation cross-linking and subsequent remelting for application in total hip arthroplasty (THA). Two different types of commercial acetabular liners, which belong to the first-generation highly cross-linked UHMWPE (HXLPE), were investigated by means of confocal/polarized Raman microprobe spectroscopy. The amount of crystalline region and the spatial distribution of molecular chain orientation were quantitatively analyzed according to a combined theory including Raman selection rules for the polyethylene orthorhombic structure and the orientation distribution function (ODF) statistical approach. The structurally important finding was that pronounced recrystallization and molecular reorientation increasingly appeared in the near-surface regions of HXLPE liners with increasing the amount of plastic (compressive) deformation stored in the microstructure. Such molecular rearrangements, occurred in response to external strains, locally increase surface cross-shear (CS) stresses, which in turn trigger microscopic wear processes in HXLPE acetabular liners. Thus, on the basis of the results obtained at the molecular scale, we emphasize here the importance of minimizing the development of irrecoverable deformation strain in order to retain the pristine and intrinsically high wear performance of HXLPE components. Copyright © 2014 Elsevier Ltd. All rights reserved.

  5. Molecular characterization and expression analysis of fat mass and ...

    Indian Academy of Sciences (India)

    Keywords. fat mass and obesity-associated gene (FTO); rabbit; mRNA expression patterns; sequence analysis; Oryctolagus cuniculus. ... In this work, the molecular characterization and expression features of rabbit (Oryctolagus cuniculus) FTO cDNA were analysed. The rabbit FTO cDNA with a size of 2158 bp was cloned, ...

  6. Recent contributions of flame-sampling molecular-beam mass spectrometry to a fundamental understanding of combustion chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Hansen, Nils [Combustion Research Facility, Sandia National Laboratories, Livermore, CA 94551 (United States); Cool, Terrill A. [School of Applied and Engineering Physics, Cornell University, Ithaca, NY 14853 (United States); Westmoreland, Phillip R. [Department of Chemical Engineering, University of Massachusetts, Amherst, MA 01003 (United States); Kohse-Hoeinghaus, Katharina [Department of Chemistry, Bielefeld University, D-33615 Bielefeld (Germany)

    2009-04-15

    Flame-sampling molecular-beam mass spectrometry of premixed, laminar, low-pressure flat flames has been demonstrated to be an efficient tool to study combustion chemistry. In this technique, flame gases are sampled through a small opening in a quartz probe, and after formation of a molecular beam, all flame species are separated using mass spectrometry. The present review focuses on critical aspects of the experimental approach including probe sampling effects, different ionization processes, and mass separation procedures. The capability for isomer-resolved flame species measurements, achievable by employing tunable vacuum-ultraviolet radiation for single-photon ionization, has greatly benefited flame-sampling molecular-beam mass spectrometry. This review also offers an overview of recent combustion chemistry studies of flames fueled by hydrocarbons and oxygenates. The identity of a variety of intermediates in hydrocarbon flames, including resonantly stabilized radicals and closed-shell intermediates, is described, thus establishing a more detailed understanding of the fundamentals of molecular-weight growth processes. Finally, molecular-beam mass-spectrometric studies of reaction paths in flames of alcohols, ethers, and esters, which have been performed to support the development and validation of kinetic models for bio-derived alternative fuels, are reviewed. (author)

  7. The Anomalies of Hyaluronan Structures in Presence of Surface Active Phospholipids—Molecular Mass Dependence

    Directory of Open Access Journals (Sweden)

    Piotr Bełdowski

    2018-03-01

    Full Text Available Interactions between hyaluronan (A- and phospholipids play a key role in many systems in the human body. One example is the articular cartilage system, where the synergistic effect of such interactions supports nanoscale lubrication. A molecular dynamics simulation has been performed to understand the process of formation of hydrogen bonds inside the hyaluronan network, both in the presence and absence of phospholipids. Additionally, the effect of the molecular mass of (A- was analyzed. The main finding of this work is a robust demonstration of the optimal parameters (H-bond energy, molecular mass influencing the facilitated lubrication mechanism of the articular cartilage system. Simulation results show that the presence of phospholipids has the greatest influence on hyaluronan at low molecular mass. We also show the specific sites of H-bonding between chains. Simulation results can help to understand how hyaluronan and phospholipids interact at several levels of articular cartilage system functioning.

  8. WISDOM Project - II. Molecular gas measurement of the supermassive black hole mass in NGC 4697

    Science.gov (United States)

    Davis, Timothy A.; Bureau, Martin; Onishi, Kyoko; Cappellari, Michele; Iguchi, Satoru; Sarzi, Marc

    2017-07-01

    As part of the mm-Wave Interferometric Survey of Dark Object Masses (WISDOM) project, we present an estimate of the mass of the supermassive black hole (SMBH) in the nearby fast-rotating early-type galaxy NGC 4697. This estimate is based on Atacama Large Millimeter/submillimeter Array (ALMA) cycle-3 observations of the 12CO(2-1) emission line with a linear resolution of 29 pc (0.53 arcsec). We find that NGC 4697 hosts a small relaxed central molecular gas disc with a mass of 1.6 × 107 M⊙, co-spatial with the obscuring dust disc visible in optical Hubble Space Telescope imaging. We also resolve thermal 1 mm continuum emission from the dust in this disc. NGC 4697 is found to have a very low molecular gas velocity dispersion, σgas = 1.65^{+0.68}_{-0.65} km s-1. This seems to be partially because the giant molecular cloud mass function is not fully sampled, but other mechanisms such as chemical differentiation in a hard radiation field or morphological quenching also seem to be required. We detect a Keplerian increase of the rotation of the molecular gas in the very centre of NGC 4697, and use forward modelling of the ALMA data cube in a Bayesian framework with the KINematic Molecular Simulation (kinms) code to estimate an SMBH mass of (1.3_{-0.17}^{+0.18}) × 108 M⊙ and an I-band mass-to-light ratio of 2.14_{-0.05}^{+0.04} M⊙/L⊙ (at the 99 per cent confidence level). Our estimate of the SMBH mass is entirely consistent with previous measurements from stellar kinematics. This increases confidence in the growing number of SMBH mass estimates being obtained in the ALMA era.

  9. Low molecular weight components in an aquatic humic substance as characterized by membrane dialysis and orbitrap mass spectrometry.

    Science.gov (United States)

    Remucal, Christina K; Cory, Rose M; Sander, Michael; McNeill, Kristopher

    2012-09-04

    Suwannee River fulvic acid (SRFA) was dialyzed through a 100-500 molecular weight cutoff dialysis membrane, and the dialysate and retentate were analyzed by UV-visible absorption and high-resolution Orbitrap mass spectrometry (MS). A significant fraction (36% based on dissolved organic carbon) of SRFA passed through the dialysis membrane. The fraction of SRFA in the dialysate had a different UV-visible absorption spectrum and was enriched in low molecular weight molecules with a more aliphatic composition relative to the initial SRFA solution. Comparison of the SRFA spectra collected by Orbitrap MS and Fourier transform ion cyclotron resonance MS (FT-ICR MS) demonstrated that the mass accuracy of the Orbitrap MS is sufficient for determination of unique molecular formulas of compounds with masses masses detected by Orbitrap MS were found in the 100-200 Da mass range. Many of these low molecular masses corresponded to molecular formulas of previously identified compounds in organic matter, lignin, and plants, and the use of the standard addition method provided an upper concentration estimate of selected target compounds in SRFA. Collectively, these results provide evidence that SRFA contains low molecular weight components that are present individually or in loosely bound assemblies.

  10. A Triple Iron Triathlon Leads to a Decrease in Total Body Mass but Not to Dehydration

    Science.gov (United States)

    Knechtle, Beat; Knechtle, Patrizia; Rosemann, Thomas; Oliver, Senn

    2010-01-01

    A loss in total body mass during an ultraendurance performance is usually attributed to dehydration. We identified the changes in total body mass, fat mass, skeletal muscle mass, and selected markers of hydration status in 31 male nonprofessional ultratriathletes participating in a Triple Iron triathlon involving 11.4 km swimming, 540 km cycling…

  11. Mass fragmentographic analysis of total cholesterol in serum using a heptadeuterated internal standard

    International Nuclear Information System (INIS)

    Wolthers, B.G.; Hindriks, F.R.; Muskiet, F.A.J.; Groen, A.

    1980-01-01

    A mass fragmentographic method for the determination of total cholesterol in serum using heptadeuterated [25,26,26,26,27,27,27- 2 H] cholesterol as internal standard is presented. The results obtained are compared with a colorimetric and gas chromatographic method which were previously proposed as reference methods. Criteria for the development of absolute measurement by means of mass fragmentography and stable isotopically labelled internal standards are given. The conclusion is drawn that, at present, mass fragmentographic methods for the determination of total cholesterol in serum do not fulfil the criteria required for absolute methods. (Auth.)

  12. Environmental Forensics: Molecular Insight into Oil Spill Weathering Helps Advance High Magnetic Field FT-ICR Mass Spectrometry

    Science.gov (United States)

    McKenna, Amy

    2013-03-01

    The depletion of terrestrial global oil reserves has shifted oil exploration into offshore and ultra-deep water (> 5000 ft) oil reserves to meet global energy demands. Deep water reservoirs are currently in production in many parts of the world, including the Gulf of Mexico, but production is complicated by the water depth and thick salt caps that challenge reservoir characterization / production. The explosion aboard the Deepwater Horizon in April 2010 resulted in an estimated total release of ~5 million barrels (BP claims that they collected ~1M barrels, for a net release of 4 M) of light, sweet crude oil into the Gulf of Mexico and shifted attention toward the environmental risks associated with offshore oil production. The growing emphasis on deep water and ultra-deep water oil production poses a significant environmental threat, and increased regulations require that oil companies minimize environmental impact to prevent oil spills, and mitigate environmental damage when spills occur. Every oil spill is unique. The molecular transformations that occur to petroleum after contact with seawater depend on the physical and chemical properties of the spilled oil, environmental conditions, and deposition environment. Molecular-level knowledge of the composition, distribution, and total mass of released hydrocarbons is essential to disentangle photo- and bio-degradation, source identification, and long-term environmental impact of hydrocarbons released into the environment. Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) is unsurpassed in its ability to characterize complex mixtures at the level of elemental composition assignment. Only FT-ICR mass spectrometry can routinely achieve the required minimum resolving power necessary to elucidate molecular-level characterization of crude oil. Conversely, the spectral complexity of petroleum facilitates identification of systematic errors in the accumulation, transfer, excitation, and detection

  13. Pathology interface for the molecular analysis of tissue by mass spectrometry

    Directory of Open Access Journals (Sweden)

    Jeremy L Norris

    2016-01-01

    Full Text Available Background: Imaging mass spectrometry (IMS generates molecular images directly from tissue sections to provide better diagnostic insights and expand the capabilities of clinical anatomic pathology. Although IMS technology has matured over recent years, the link between microscopy imaging currently used by pathologists and MS-based molecular imaging has not been established. Methods: We adapted the Vanderbilt University Tissue Core workflow for IMS into a web-based system that facilitates remote collaboration. The platform was designed to perform within acceptable web response times for viewing, annotating, and processing high resolution microscopy images. Results: We describe a microscopy-driven approach to tissue analysis by IMS. Conclusion: The Pathology Interface for Mass Spectrometry is designed to provide clinical access to IMS technology and deliver enhanced diagnostic value.

  14. SUPERGIANT SHELLS AND MOLECULAR CLOUD FORMATION IN THE LARGE MAGELLANIC CLOUD

    Energy Technology Data Exchange (ETDEWEB)

    Dawson, J. R.; Dickey, John M. [School of Mathematics and Physics, University of Tasmania, Sandy Bay Campus, Churchill Avenue, Sandy Bay, TAS 7005 (Australia); McClure-Griffiths, N. M. [Australia Telescope National Facility, CSIRO Astronomy and Space Science, Marsfield NSW 2122 (Australia); Wong, T. [Astronomy Department, University of Illinois, Urbana, IL 61801 (United States); Hughes, A. [Max-Planck-Institut fuer Astronomie, Koenigstuhl 17, D-69117, Heidelberg (Germany); Fukui, Y. [Department of Physics and Astrophysics, Nagoya University, Chikusa-ku, Nagoya (Japan); Kawamura, A., E-mail: joanne.dawson@utas.edu.au [National Astronomical Observatory of Japan, Tokyo 181-8588 (Japan)

    2013-01-20

    We investigate the influence of large-scale stellar feedback on the formation of molecular clouds in the Large Magellanic Cloud (LMC). Examining the relationship between H I and {sup 12}CO(J = 1-0) in supergiant shells (SGSs), we find that the molecular fraction in the total volume occupied by SGSs is not enhanced with respect to the rest of the LMC disk. However, the majority of objects ({approx}70% by mass) are more molecular than their local surroundings, implying that the presence of a supergiant shell does on average have a positive effect on the molecular gas fraction. Averaged over the full SGS sample, our results suggest that {approx}12%-25% of the molecular mass in supergiant shell systems was formed as a direct result of the stellar feedback that created the shells. This corresponds to {approx}4%-11% of the total molecular mass of the galaxy. These figures are an approximate lower limit to the total contribution of stellar feedback to molecular cloud formation in the LMC, and constitute one of the first quantitative measurements of feedback-triggered molecular cloud formation in a galactic system.

  15. KINEMATIC STRUCTURE OF MOLECULAR GAS AROUND HIGH-MASS YSO, PAPILLON NEBULA, IN N159 EAST IN THE LARGE MAGELLANIC CLOUD: A NEW PERSPECTIVE WITH ALMA

    International Nuclear Information System (INIS)

    Saigo, Kazuya; Harada, Ryohei; Kawamura, Akiko; Onishi, Toshikazu; Tokuda, Kazuki; Morioka, Yuuki; Nayak, Omnarayani; Meixner, Margaret; Sewiło, Marta; Indebetouw, Remy; Torii, Kazufumi; Ohama, Akio; Hattori, Yusuke; Yamamoto, Hiroaki; Tachihara, Kengo; Minamidani, Tetsuhiro; Inoue, Tsuyoshi; Madden, Suzanne; Lebouteiller, Vianney; Galametz, Maud

    2017-01-01

    We present the ALMA Band 3 and Band 6 results of 12 CO(2-1), 13 CO(2-1), H30 α recombination line, free–free emission around 98 GHz, and the dust thermal emission around 230 GHz toward the N159 East Giant Molecular Cloud (N159E) in the Large Magellanic Cloud (LMC). LMC is the nearest active high-mass star-forming face-on galaxy at a distance of 50 kpc and is the best target for studing high-mass star formation. ALMA observations show that N159E is the complex of filamentary clouds with the width and length of ∼1 pc and several parsecs. The total molecular mass is 0.92 × 10 5 M ⊙ from the 13 CO(2-1) intensity. N159E harbors the well-known Papillon Nebula, a compact high-excitation H ii region. We found that a YSO associated with the Papillon Nebula has the mass of 35 M ⊙ and is located at the intersection of three filamentary clouds. It indicates that the formation of the high-mass YSO was induced by the collision of filamentary clouds. Fukui et al. reported a similar kinematic structure toward two YSOs in the N159 West region, which are the other YSOs that have the mass of ≳35 M ⊙ . This suggests that the collision of filamentary clouds is a primary mechanism of high-mass star formation. We found a small molecular hole around the YSO in Papillon Nebula with a sub-parsec scale. It is filled by free–free and H30 α emission. The temperature of the molecular gas around the hole reaches ∼80 K. It indicates that this YSO has just started the distruction of parental molecular cloud.

  16. KINEMATIC STRUCTURE OF MOLECULAR GAS AROUND HIGH-MASS YSO, PAPILLON NEBULA, IN N159 EAST IN THE LARGE MAGELLANIC CLOUD: A NEW PERSPECTIVE WITH ALMA

    Energy Technology Data Exchange (ETDEWEB)

    Saigo, Kazuya; Harada, Ryohei; Kawamura, Akiko [Chile Observatory, National Astronomical Observatory of Japan, National Institutes of Natural Science, 2-21-1 Osawa, Mitaka, Tokyo 181-8588 (Japan); Onishi, Toshikazu; Tokuda, Kazuki; Morioka, Yuuki [Department of Physical Science, Graduate School of Science, Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531 (Japan); Nayak, Omnarayani; Meixner, Margaret [The Johns Hopkins University, Department of Physics and Astronomy, 366 Bloomberg Center, 3400 N. Charles Street, Baltimore, MD 21218 (United States); Sewiło, Marta [NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20771 (United States); Indebetouw, Remy [Department of Astronomy, University of Virginia, P.O. Box 400325, Charlottesville, VA 22904 (United States); Torii, Kazufumi; Ohama, Akio; Hattori, Yusuke; Yamamoto, Hiroaki; Tachihara, Kengo [Department of Physics, Nagoya University, Chikusa-ku, Nagoya 464-8602 (Japan); Minamidani, Tetsuhiro [Nobeyama Radio Observatory, 462-2 Nobeyama Minamimaki-mura, Minamisaku-gun, Nagano 384-1305 (Japan); Inoue, Tsuyoshi [Division of Theoretical Astronomy, National Astronomical Observatory (Japan); Madden, Suzanne; Lebouteiller, Vianney [Laboratoire AIM, CEA, Universite Paris VII, IRFU/Service d’Astrophysique, Bat. 709, F-91191 Gif-sur-Yvette (France); Galametz, Maud [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); and others

    2017-01-20

    We present the ALMA Band 3 and Band 6 results of {sup 12}CO(2-1), {sup 13}CO(2-1), H30 α recombination line, free–free emission around 98 GHz, and the dust thermal emission around 230 GHz toward the N159 East Giant Molecular Cloud (N159E) in the Large Magellanic Cloud (LMC). LMC is the nearest active high-mass star-forming face-on galaxy at a distance of 50 kpc and is the best target for studing high-mass star formation. ALMA observations show that N159E is the complex of filamentary clouds with the width and length of ∼1 pc and several parsecs. The total molecular mass is 0.92 × 10{sup 5} M {sub ⊙} from the {sup 13}CO(2-1) intensity. N159E harbors the well-known Papillon Nebula, a compact high-excitation H ii region. We found that a YSO associated with the Papillon Nebula has the mass of 35 M {sub ⊙} and is located at the intersection of three filamentary clouds. It indicates that the formation of the high-mass YSO was induced by the collision of filamentary clouds. Fukui et al. reported a similar kinematic structure toward two YSOs in the N159 West region, which are the other YSOs that have the mass of ≳35 M {sub ⊙}. This suggests that the collision of filamentary clouds is a primary mechanism of high-mass star formation. We found a small molecular hole around the YSO in Papillon Nebula with a sub-parsec scale. It is filled by free–free and H30 α emission. The temperature of the molecular gas around the hole reaches ∼80 K. It indicates that this YSO has just started the distruction of parental molecular cloud.

  17. The diverse and expanding role of mass spectrometry in structural and molecular biology.

    Science.gov (United States)

    Lössl, Philip; van de Waterbeemd, Michiel; Heck, Albert Jr

    2016-12-15

    The emergence of proteomics has led to major technological advances in mass spectrometry (MS). These advancements not only benefitted MS-based high-throughput proteomics but also increased the impact of mass spectrometry on the field of structural and molecular biology. Here, we review how state-of-the-art MS methods, including native MS, top-down protein sequencing, cross-linking-MS, and hydrogen-deuterium exchange-MS, nowadays enable the characterization of biomolecular structures, functions, and interactions. In particular, we focus on the role of mass spectrometry in integrated structural and molecular biology investigations of biological macromolecular complexes and cellular machineries, highlighting work on CRISPR-Cas systems and eukaryotic transcription complexes. © 2016 The Authors. Published under the terms of the CC BY NC ND 4.0 license.

  18. Chemical analysis and genotoxicity of high molecular mass PAH in sediment samples and biota

    International Nuclear Information System (INIS)

    McCarry, B.E.; Marvin, C.H.; Smith, R.W.; Bryant, D.W.

    1995-01-01

    A normal phase liquid chromatography (NPLC) method was used to fractionate the organic extracts of prepared from coal tar-contaminated sediments from hamilton Harbor in Ontario and from Sydney Harbor in Nova Scotia into molecular mass classes. Each PAH fraction up to 302 amu was analyzed by GC-MS and fractions containing PAH with molecular masses greater than 302 amu were analyzed by atmospheric pressure chemical ionization (APCI) LC-MS.Each fraction was also subjected to Ames bioassays using a TA100-like strain of Salmonella typhimurium (YG1025 + S9). The 300/302 amu, 326/328 and 350/352 amu PAH fractions accounted for 25% of the total genotoxic response of the extract; these PAH constitute a substantial genotoxic burden. A number of 300, 302, 326, 350, 374 and 400 amu PAH were identified using APCI LC-MS and comparison with authentic standards. The non-polar aromatic extracts of bottom sediments, suspended sediments and zebra mussels from Hamilton Harbor were also examined by GC-MS, APCI LC-MS and genotoxicity bioassays. The profiles of the priority and high mass PAH in these samples were identical showing that all PAH up to and exceeding 400 amu were readily bioavailable to biota such as Zebra mussels. In addition, the pseudo faeces of the Zebra mussels and amphipod detritivores which fed on the pseudo faeces had chemical profiles identical to the Zebra mussels. Since many sport fish prize amphipods as food, this observation demonstrates a pathway for organic contaminants adsorbed to suspended sediments to enter the food chain of non-bottom-feeding fish in areas infested by Zebra mussels

  19. Classical electron ionization mass spectra in gas chromatography/mass spectrometry with supersonic molecular beams.

    Science.gov (United States)

    Gordin, Alexander; Fialkov, Alexander B; Amirav, Aviv

    2008-09-01

    A major benefit of gas chromatography/mass spectrometry (GC/MS) with a supersonic molecular beam (SMB) interface and its fly-through ion source is the ability to obtain electron ionization of vibrationally cold molecules (cold EI), which show enhanced molecular ions. However, GC/MS with an SMB also has the flexibility to perform 'classical EI' mode of operation which provides mass spectra to mimic those in commercial 70 eV electron ionization MS libraries. Classical EI in SMB is obtained through simple reduction of the helium make-up gas flow rate, which reduces the SMB cooling efficiency; hence the vibrational temperatures of the molecules are similar to those in traditional EI ion sources. In classical EI-SMB mode, the relative abundance of the molecular ion can be tuned and, as a result, excellent identification probabilities and very good matching factors to the NIST MS library are obtained. Classical EI-SMB with the fly-through dual cage ion source has analyte sensitivity similar to that of the standard EI ion source of a basic GC/MS system. The fly-through EI ion source in combination with the SMB interface can serve for cold EI, classical EI-SMB, and cluster chemical ionization (CCI) modes of operation, all easily exchangeable through a simple and quick change (not involving hardware). Furthermore, the fly-through ion source eliminates sample scattering from the walls of the ion source, and thus it offers full sample inertness, tailing-free operation, and no ion-molecule reaction interferences. It is also robust and enables increased column flow rate capability without affecting the sensitivity.

  20. Fission fragment mass and total kinetic energy distributions of spontaneously fissioning plutonium isotopes

    Science.gov (United States)

    Pomorski, K.; Nerlo-Pomorska, B.; Bartel, J.; Schmitt, C.

    2018-03-01

    The fission-fragment mass and total kinetic energy (TKE) distributions are evaluated in a quantum mechanical framework using elongation, mass asymmetry, neck degree of freedom as the relevant collective parameters in the Fourier shape parametrization recently developed by us. The potential energy surfaces (PES) are calculated within the macroscopic-microscopic model based on the Lublin-Strasbourg Drop (LSD), the Yukawa-folded (YF) single-particle potential and a monopole pairing force. The PES are presented and analysed in detail for even-even Plutonium isotopes with A = 236-246. They reveal deep asymmetric valleys. The fission-fragment mass and TKE distributions are obtained from the ground state of a collective Hamiltonian computed within the Born-Oppenheimer approximation, in the WKB approach by introducing a neck-dependent fission probability. The calculated mass and total kinetic energy distributions are found in good agreement with the data.

  1. A High-Mass Cold Core in the Auriga-California Giant Molecular Cloud

    Science.gov (United States)

    Magnus McGehee, Peregrine; Paladini, Roberta; Pelkonen, Veli-Matti; Toth, Viktor; Sayers, Jack

    2015-08-01

    The Auriga-California Giant Molecular Cloud is noted for its relatively low star formation rate, especially at the high-mass end of the Initial Mass Function. We combine maps acquired by the Caltech Submillimeter Observatory's Multiwavelength Submillimeter Inductance Camera [MUSIC] in the wavelength range 0.86 to 2.00 millimeters with Planck and publicly-available Herschel PACS and SPIRE data in order to characterize the mass, dust properties, and environment of the bright core PGCC G163.32-8.41.

  2. Detection of high molecular weight proteins by MALDI imaging mass spectrometry.

    Science.gov (United States)

    Mainini, Veronica; Bovo, Giorgio; Chinello, Clizia; Gianazza, Erica; Grasso, Marco; Cattoretti, Giorgio; Magni, Fulvio

    2013-06-01

    MALDI imaging mass spectrometry (IMS) is a unique technology to explore the spatial distribution of biomolecules directly on tissues. It allows the in situ investigation of a large number of small proteins and peptides. Detection of high molecular weight proteins through MALDI IMS still represents an important challenge, as it would allow the direct investigation of the distribution of more proteins involved in biological processes, such as cytokines, enzymes, neuropeptide precursors and receptors. In this work we compare the traditional method performed with sinapinic acid with a comparable protocol using ferulic acid as the matrix. Data show a remarkable increase of signal acquisition in the mass range of 20k to 150k Th. Moreover, we report molecular images of biomolecules above 70k Th, demonstrating the possibility of expanding the application of this technology both in clinical investigations and basic science.

  3. Mass spectrometric identification of molecular species of phosphatidylcholine and lysophosphatidycholine extracted from shark liver

    NARCIS (Netherlands)

    Chen, S.; Li, K.W.

    2007-01-01

    The profile and structural characterization of molecular species of phosphatidylcholine (PC) and lysophosphatidylcholine (LysoPC) from shark liver using liquid chromatographic/electrospray ionization mass spectrometry (LC-ESI/MS) and tandem mass spectrometry (MS/MS) are described for the first time

  4. Static secondary ion mass spectrometry for organic and inorganic molecular analysis in solids

    International Nuclear Information System (INIS)

    Ham, Rita van; Vaeck, Luc van; Adriaens, Annemie; Adams, Freddy

    2003-01-01

    The use of mass spectra in secondary ion mass spectrometry (S-SIMS) to characterise the molecular composition of inorganic and organic analytes at the surface of solid samples is investigated. Methodological aspects such as mass resolution, mass accuracy, precision and accuracy of isotope abundance measurements, influence of electron flooding and sample morphology are addressed to assess the possibilities and limitations that the methodology can offer to support the structural assignment of the detected ions. The in-sample and between-sample reproducibility of relative peak intensities under optimised conditions is within 10%, but experimental conditions and local hydration, oxidation or contamination can drastically affect the mass spectra. As a result, the use of fingerprinting for identification becomes compromised. Therefore, the preferred way of interpretation becomes the deductive structural approach, based on the use of the empirical desorption-ionisation model. This approach is shown to allow the molecular composition of inorganic and organic components at the surface of solids to be characterised. Examples of inorganic speciation and identification of organic additives with unknown composition in inorganic salt mixtures are given. The methodology is discussed in terms of foreseen developments with respect to the use of polyatomic primary ions

  5. A black-hole mass measurement from molecular gas kinematics in NGC4526.

    Science.gov (United States)

    Davis, Timothy A; Bureau, Martin; Cappellari, Michele; Sarzi, Marc; Blitz, Leo

    2013-02-21

    The masses of the supermassive black holes found in galaxy bulges are correlated with a multitude of galaxy properties, leading to suggestions that galaxies and black holes may evolve together. The number of reliably measured black-hole masses is small, and the number of methods for measuring them is limited, holding back attempts to understand this co-evolution. Directly measuring black-hole masses is currently possible with stellar kinematics (in early-type galaxies), ionized-gas kinematics (in some spiral and early-type galaxies) and in rare objects that have central maser emission. Here we report that by modelling the effect of a black hole on the kinematics of molecular gas it is possible to fit interferometric observations of CO emission and thereby accurately estimate black-hole masses. We study the dynamics of the gas in the early-type galaxy NGC 4526, and obtain a best fit that requires the presence of a central dark object of 4.5(+4.2)(-3.1) × 10(8) solar masses (3σ confidence limit). With the next-generation millimetre-wavelength interferometers these observations could be reproduced in galaxies out to 75 megaparsecs in less than 5 hours of observing time. The use of molecular gas as a kinematic tracer should thus allow one to estimate black-hole masses in hundreds of galaxies in the local Universe, many more than are accessible with current techniques.

  6. THE PERILS OF CLUMPFIND: THE MASS SPECTRUM OF SUBSTRUCTURES IN MOLECULAR CLOUDS

    International Nuclear Information System (INIS)

    Pineda, Jaime E.; Goodman, Alyssa A.; Rosolowsky, Erik W.

    2009-01-01

    We study the mass spectrum of substructures in the Perseus Molecular Cloud Complex traced by 13 CO(1-0), finding that dN/dM ∝ M -2.4 for the standard Clumpfind parameters. This result does not agree with the classical dN/dM ∝ M -1.6 . To understand this discrepancy, we study the robustness of the mass spectrum derived using the Clumpfind algorithm. Both two- and three-dimensional Clumpfind versions are tested, using 850 μm dust emission and 13 CO spectral-line observations of Perseus, respectively. The effect of varying threshold is not important, but varying stepsize produces a different effect for two- and three-dimensional cases. In the two-dimensional case, where emission is relatively isolated (associated with only the densest peaks in the cloud), the mass spectrum variability is negligible compared to the mass function fit uncertainties. In the three-dimensional case, however, where the 13 CO emission traces the bulk of the molecular cloud (MC), the number of clumps and the derived mass spectrum are highly correlated with the stepsize used. The distinction between 'two dimension' and 'three dimension' here is more importantly also a distinction between 'sparse' and 'crowded' emission. In any 'crowded' case, Clumpfind should not be used blindly to derive mass functions. Clumpfind's output in the 'crowded' case can still offer a statistical description of emission useful in intercomparisons, but the clump-list should not be treated as a robust region decomposition suitable to generate a physically meaningful mass function. We conclude that the 13 CO mass spectrum depends on the observations resolution, due to the hierarchical structure of the MC.

  7. Molecular mass spectrometry imaging in biomedical and life science research

    Czech Academy of Sciences Publication Activity Database

    Pól, Jaroslav; Strohalm, Martin; Havlíček, Vladimír; Volný, Michael

    2010-01-01

    Roč. 134, č. 5 (2010), s. 423-443 ISSN 0948-6143 R&D Projects: GA MŠk LC545; GA ČR GPP206/10/P018 Institutional research plan: CEZ:AV0Z50200510 Keywords : Mass spectrometry * Chemical imaging * Molecular imaging Subject RIV: EE - Microbiology, Virology Impact factor: 4.727, year: 2010

  8. Total homocysteine is positively correlated with body mass index, waist-to-hip ratio, and fat mass among overweight reproductive women: A cross-sectional study.

    Science.gov (United States)

    Al-Bayyari, Nahla; Hamadneh, Jehan; Hailat, Rae'd; Hamadneh, Shereen

    2017-12-01

    Conflicting associations between total homocysteine (tHcy), body mass index (BMI) lean body mass, and fat mass in the general population have been reported. We investigated the hypothesis that elevated tHcy levels are associated with increased BMI, waist-to-hip ratio (WHR), and body fat mass percent. In Jordan, obesity and overweight are prevalent among reproductive women and hyperhomocysteinemia, along with obesity and overweight, are independent risk factors for cardiovascular diseases. The participants used in this cross-sectional study were 325 overweight Jordanian women aged between 18 and 49 years old. The main outcome measures were tHcy, BMI, WHR, fat mass, fat-free mass, and total body water. Serum tHcy was analyzed using a liquid chromatography tandem mass spectrophotometry (LC-MS/MS) complete kit. The body compositions were measured using a bioelectrical impedance analyzer. Study participants were stratified according to their tHcy level into two groups, ≤10 μmol/L and >10 μmol/L, and the difference between mean values of body compositions was evaluated. The tHcy was significantly and negatively correlated with age, fat-free mass, and total body water, and significantly and positively correlated with BMI, hip circumference, WHR, fat mass, and dry lean weight. The chi-square and the independent sample t-tests showed statistically significant (P ≤ .05) differences between tHcy and BMI, WHR, fat and fat-free mass, and total body water percentages. In conclusion, BMI, WHR and body fat mass were found to be associated with elevated tHcy levels among overweight reproductive women, and they might be used as independent predictors of the tHcy level. Copyright © 2017 Elsevier Inc. All rights reserved.

  9. Mass transfer ranking of polylysine, poly-ornithine and poly-methylene-co-guanidine microcapsule membranes using a single low molecular mass marker

    Directory of Open Access Journals (Sweden)

    Rosinski Stefan

    2003-01-01

    Full Text Available On the long way to clinical transplantable hybrid systems, comprising of cells, acting as immuno-protected bioreactors microencapsulated in a polymeric matrix and delivering desired factors (proteins, hormones, enzymes etc to the patient's body, an important step is the optimization of the microcapsule. This topic includes the selection of a proper coating membrane which could fulfil, first of all, the mass transfer as well as biocompatibility, stability and durability requirements. Three different membranes from polymerised aminoacids, formed around exactly identical alginate gel cores, were considered, concerning their mass transport properties, as potential candidates in this task. The results of the evaluation of the mass ingress and mass transfer coefficient h for the selected low molecular mass marker, vitamin B12, in poly-L-lysine (HPLL poly-L-ornithine (HPLO and poly-methylene-co-guanidine hydrochloride (HPMCG membrane alginate microcapsules demonstrate the advantage of using the mass transfer approach to a preliminary screening of various microcapsule formulations. Applying a single marker and evaluating mass transfer coefficients can help to quickly rank the investigated membranes and microcapsules according to their permeability. It has been demonstrated that HPLL, HPLO and HPMCG microcapsules differ from each other by a factor of two concerning the rate of low molecular mass marker transport. Interesting differences in mass transfer through the membrane in both directions in-out was also found, which could possibly be related to the membrane asymmetry.

  10. ACYLTRANSFERASE ACTIVITIES OF THE HIGH-MOLECULAR-MASS ESSENTIAL PENICILLIN-BINDING PROTEINS

    NARCIS (Netherlands)

    ADAM, M; DAMBLON, C; JAMIN, M; ZORZI, W; DUSART, [No Value; GALLENI, M; ELKHARROUBI, A; PIRAS, G; SPRATT, BG; KECK, W; COYETTE, J; GHUYSEN, JM; NGUYENDISTECHE, M; FRERE, JM

    1991-01-01

    The high-molecular-mass penicillin-binding proteins (HMM-PBPs), present in the cytoplasmic membranes of all eubacteria, are involved in important physiological events such as cell elongation, septation or shape determination. Up to now it has, however, been very difficult or impossible to study the

  11. Atmospheric-pressure solution-cathode glow discharge: A versatile ion source for atomic and molecular mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, Andrew J. [Department of Chemistry, Indiana University, Bloomington, IN, 47405 (United States); Williams, Kelsey L. [Department of Chemistry and Biochemistry, Kent State University, Kent, OH, 44242 (United States); Hieftje, Gary M. [Department of Chemistry, Indiana University, Bloomington, IN, 47405 (United States); Shelley, Jacob T., E-mail: shellj@rpi.edu [Department of Chemistry and Biochemistry, Kent State University, Kent, OH, 44242 (United States); Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, NY, 12180 (United States)

    2017-01-15

    An atmospheric-pressure solution-cathode glow discharge (SCGD) has been evaluated as an ion source for atomic, molecular, and ambient desorption/ionization mass spectrometry. The SCGD consists of a direct-current plasma, supported in the ambient air in the absence of gas flows, and sustained upon the surface of a flowing liquid cathode. Analytes introduced in the flowing liquid, as an ambient gas, or as a solid held near the plasma are vaporized and ionized by interactions within or near the discharge. Introduction of acidic solutions containing metal salts produced bare elemental ions as well as H{sub 2}O, OH{sup −} and NO{sub 3}{sup −} adducts. Detection limits for these elemental species ranged from 0.1 to 4 ppb, working curves spanned more than 4 orders of linear dynamic range, and precision varied between 5 and 16% relative standard deviation. Small organic molecules were also efficiently ionized from solution, and both the intact molecular ion and fragments were observed in the resulting SCGD mass spectra. Fragmentation of molecular species was found to be tunable; high discharge currents led to harder ionization, while low discharge currents produced stronger molecular-ion signals. Ambient gases and solids, desorbed by the plasma from a glass probe, were also readily ionized by the SCGD. Indeed, strong analyte signals were obtained from solid samples placed at least 2 cm from the plasma. These findings indicate that the SCGD might be useful also for ambient desorption/ionization mass spectrometry. Combined with earlier results that showed the SCGD is useful for ionization of labile biomolecules, the results here indicate that the SCGD is a highly versatile ion source capable of providing both elemental and molecular mass-spectral information. - Highlights: • Solution-cathode glow discharge used as an ionization source for mass spectrometry. • SCGD-MS can provide atomic as well as intact molecular mass spectra. • Atomic limits of detection range

  12. Correlation of total body potassium and leukemic cell mass in patients with chronic lymphocytic leukemia

    International Nuclear Information System (INIS)

    Chandra, P.; Sawitsky, A.; Chanana, A.D.; Chikkappa, G.; Cohn, S.H.; Rai, K.R.; Cronkity, E.P.

    1979-01-01

    Total body leukemic mass in patients with chronic lymphocytic leukemia (CLL) was measured by quantitation of total body potassium (TBK) with a whole-body counter. In addition, the predicted normal total body potassium (Kp) for each patient was calculated from an empirically derived relationship involving height, weight age, and sex. Both the absolute TBK and the relative excess of total body potassium (TBK/Kp) were related to the stage of disease. Patients in the early stages of CLL were found to have lower TBK and TBK/Kp than patients in the late stages of disease. Both of these parameters increased with the successively advanced stages of the disease. The clinically monitored reduction of leukemic cell mass following therapy was accompanied by reductions in TBK and TBK/Kp. Data presented support the notion that TBK/Kp is a useful indicator of the total body leukemic mass. Futhermore, the results of these studies quantitatively validate the proposed clinical staging system for CLL. Quantitation of TBK by a whole-body counter is an accurate and noninvasive procedure and does not require administration of isotopes

  13. In-vivo determination of total body water and lean body mass in subjects by deuterium dilution

    International Nuclear Information System (INIS)

    Blagojevic, N.; Allen, B.J.; Baur, L.; Gaskin, K.

    1988-01-01

    Total body water (TBW) estimation is one of a number of basic techniques required for the determination of body composition in normal and malnourished subjects. When combined with total body nitrogen (TBN) analysis by prompt gamma neutron activation, an accurate compartmental model of in vivo body composition can be formed, providing valuable nutritional and other data. This study examines the role of TBW on its own in evaluating lean body mass. Total body water was studied in six male and five female subjects using deuterium oxide and a Fourier transform infrared spectrometer. The lean body mass calculated from the results was compared with the lean body mass deduced from established total body nitrogen measurements. A four-compartment model was also used to calculate lean body mass. Excellent agreement was shown between lean body mass derived from TBW, the four-compartment model and TBN. Hence, TBW can provide a fast, cost-efficient method for evaluating normal subjects. However, for disease-induced malnutrition, or highly developed athletes, both TBN and TBW measurements are essential to establish an accurate picture of their body composition. TBW measurements alone can monitor the hydration state of patients and as such have a useful diagnostic value

  14. In-vivo determination of total body water and lean body mass in subjects by deuterium dilution

    Energy Technology Data Exchange (ETDEWEB)

    Blagojevic, N; Allen, B J; Baur, L; Gaskin, K

    1988-12-01

    Total body water (TBW) estimation is one of a number of basic techniques required for the determination of body composition in normal and malnourished subjects. When combined with total body nitrogen (TBN) analysis by prompt gamma neutron activation, an accurate compartmental model of in vivo body composition can be formed, providing valuable nutritional and other data. This study examines the role of TBW on its own in evaluating lean body mass. Total body water was studied in six male and five female subjects using deuterium oxide and a Fourier transform infrared spectrometer. The lean body mass calculated from the results was compared with the lean body mass deduced from established total body nitrogen measurements. A four-compartment model was also used to calculate lean body mass. Excellent agreement was shown between lean body mass derived from TBW, the four-compartment model and TBN. Hence, TBW can provide a fast, cost-efficient method for evaluating normal subjects. However, for disease-induced malnutrition, or highly developed athletes, both TBN and TBW measurements are essential to establish an accurate picture of their body composition. TBW measurements alone can monitor the hydration state of patients and as such have a useful diagnostic value.

  15. Comprehensive Analysis of Low-Molecular-Weight Human Plasma Proteome Using Top-Down Mass Spectrometry.

    Science.gov (United States)

    Cheon, Dong Huey; Nam, Eun Ji; Park, Kyu Hyung; Woo, Se Joon; Lee, Hye Jin; Kim, Hee Cheol; Yang, Eun Gyeong; Lee, Cheolju; Lee, Ji Eun

    2016-01-04

    While human plasma serves as a great source for disease diagnosis, low-molecular-weight (LMW) proteome (mass spectrometry to analyze the LMW proteoforms present in four types of human plasma samples pooled from three healthy controls (HCs) without immunoaffinity depletion and with depletion of the top two, six, and seven high-abundance proteins. The LMW proteoforms were first fractionated based on molecular weight using gel-eluted liquid fraction entrapment electrophoresis (GELFrEE). Then, the GELFrEE fractions containing up to 30 kDa were subjected to nanocapillary-LC-MS/MS, and the high-resolution MS and MS/MS data were processed using ProSightPC 3.0. As a result, a total of 442 LMW proteins and cleaved products, including those with post-translational modifications and single amino acid variations, were identified. From additional comparative analysis of plasma samples without immunoaffinity depletion between HCs and colorectal cancer (CRC) patients via top-down approach, tens of LMW proteoforms, including platelet factor 4, were found to show >1.5-fold changes between the plasma samples of HCs and CRC patients, and six of the LMW proteins were verified by Western blot analysis.

  16. Maternal obesity influences the relationship between location of neonate fat mass and total fat mass.

    Science.gov (United States)

    Hull, H R; Thornton, J; Paley, C; Navder, K; Gallagher, D

    2015-08-01

    It is suggested that maternal obesity perpetuates offspring obesity to future generations. To determine whether location of neonate fat mass (FM: central vs. peripheral) is related to total neonate FM and whether maternal obesity influences this relationship. Neonate body composition and skin-fold thicknesses were assessed in healthy neonates (n = 371; 1-3 days old). Linear regression models examined the relationship between total FM and location of FM (central vs. peripheral). Location of FM was calculated by skin-folds: peripheral was the sum of (biceps and triceps)/2 and central was represented by the subscapular skin-fold. A significant interaction was found for location of FM and maternal obesity. Holding all predictors constant, in offspring born to non-obese mothers, a 0.5 mm increase in central FM predicted a 15 g greater total FM, whereas a 0.5 mm increase in peripheral FM predicted a 66 g greater total FM. However, in offspring born to obese mothers, a 0.5 mm increase in central FM predicted a 56 g total FM, whereas a 0.5 mm increase in peripheral FM predicted a 14 g greater total FM. The relationship between total FM and location of FM is influenced by maternal obesity. © 2014 The Authors. Pediatric Obesity © 2014 World Obesity.

  17. Reaction of low-molecular-mass organoselenium compounds (and their sulphur analogues) with inflammation-associated oxidants

    DEFF Research Database (Denmark)

    Carroll, L.; Davies, Michael J.; Pattison, D. I.

    2015-01-01

    Selenium is an essential trace element in mammals, with the majority specifically encoded as seleno-L-cysteine into a range of selenoproteins. Many of these proteins play a key role in modulating oxidative stress, via either direct detoxification of biological oxidants, or repair of oxidised...... the chemistry of low-molecular-mass organoselenium compounds (e.g. selenoethers, diselenides and selenols) with inflammatory oxidants, with a particular focus on the reaction kinetics and product studies, with the differences in reactivity between selenium and sulphur analogues described in the selected...... examples. These data provide insight into the therapeutic potential of low-molecular-mass selenium-containing compounds to modulate the activity of both radical and molecular oxidants and provide protection against inflammation-induced damage. Progress in their therapeutic development (including modulation...

  18. Applications of free-jet, molecular beam, mass spectrometric sampling: Proceedings

    Energy Technology Data Exchange (ETDEWEB)

    Milne, T. [ed.

    1995-03-01

    Over the past 35 years, the study of die behavior and uses of free-jet expansions for laboratory experiments has greatly expanded and matured. Not the least of these uses of free-jet expansions, is that of extractive sampling from high temperature, reactive systems. The conversion of the free-jet expanded gases to molecular flow for direct introduction into the ion source of a mass spectrometer offers several advantages, to be illustrated in these pages. Two meetings on this subject were held in 1965 and 1972 in Missouri, sponsored by the Office of Naval Research and Midwest Research Institute. At these meetings rarefied gas dynamicists came together with scientists using free-jet sampling for analytical purposes. After much too long a time, this workshop was convened to bring together modem practitioners of FJMBS (Free-jet, Molecular-beam, mass spectrometry) and long time students of the free-jet process itself, to assess the current state of the art and to forge a community that can foster the development of this novel analytical approach. This proceedings is comprised of 38 individually submitted papers. Individual papers are indexed separately on the Energy Data Base.

  19. WISDOM project - I. Black hole mass measurement using molecular gas kinematics in NGC 3665

    Science.gov (United States)

    Onishi, Kyoko; Iguchi, Satoru; Davis, Timothy A.; Bureau, Martin; Cappellari, Michele; Sarzi, Marc; Blitz, Leo

    2017-07-01

    As a part of the mm-Wave Interferometric Survey of Dark Object Masses (WISDOM) project, we present an estimate of the mass of the supermassive black hole (SMBH) in the nearby fast-rotator early-type galaxy NGC 3665. We obtained the Combined Array for Research in Millimeter Astronomy (CARMA) B and C array observations of the 12CO(J = 2 - 1) emission line with a combined angular resolution of 0.59 arcsec. We analysed and modelled the three-dimensional molecular gas kinematics, obtaining a best-fitting SMBH mass M_BH=5.75^{+1.49}_{-1.18} × 108 M⊙, a mass-to-light ratio at H-band (M/L)H = 1.45 ± 0.04 (M/L)⊙,H and other parameters describing the geometry of the molecular gas disc (statistical errors, all at 3σ confidence). We estimate the systematic uncertainties on the stellar M/L to be ≈0.2 (M/L)⊙,H, and on the SMBH mass to be ≈0.4 × 108 M⊙. The measured SMBH mass is consistent with that estimated from the latest correlations with galaxy properties. Following our older works, we also analysed and modelled the kinematics using only the major-axis position-velocity diagram, and conclude that the two methods are consistent.

  20. Effect of High-Intensity Interval Training on Total, Abdominal and Visceral Fat Mass: A Meta-Analysis.

    Science.gov (United States)

    Maillard, Florie; Pereira, Bruno; Boisseau, Nathalie

    2018-02-01

    High-intensity interval training (HIIT) is promoted as a time-efficient strategy to improve body composition. The aim of this meta-analysis was to assess the efficacy of HIIT in reducing total, abdominal, and visceral fat mass in normal-weight and overweight/obese adults. Electronic databases were searched to identify all related articles on HIIT and fat mass. Stratified analysis was performed using the nature of HIIT (cycling versus running, target intensity), sex and/or body weight, and the methods of measuring body composition. Heterogeneity was also determined RESULTS: A total of 39 studies involving 617 subjects were included (mean age 38.8 years ± 14.4, 52% females). HIIT significantly reduced total (p = 0.003), abdominal (p = 0.007), and visceral (p = 0.018) fat mass, with no differences between the sexes. A comparison showed that running was more effective than cycling in reducing total and visceral fat mass. High-intensity (above 90% peak heart rate) training was more successful in reducing whole body adiposity, while lower intensities had a greater effect on changes in abdominal and visceral fat mass. Our analysis also indicated that only computed tomography scan or magnetic resonance imaging showed significant abdominal and/or visceral fat-mass loss after HIIT interventions. HIIT is a time-efficient strategy to decrease fat-mass deposits, including those of abdominal and visceral fat mass. There was some evidence of the greater effectiveness of HIIT running versus cycling, but owing to the wide variety of protocols used and the lack of full details about cycling training, further comparisons need to be made. Large, multicenter, prospective studies are required to establish the best HIIT protocols for reducing fat mass according to subject characteristics.

  1. Intact molecular characterization of cord factor (trehalose 6,6'-dimycolate) from nine species of mycobacteria by MALDI-TOF mass spectrometry.

    Science.gov (United States)

    Fujita, Yukiko; Naka, Takashi; McNeil, Michael R; Yano, Ikuya

    2005-10-01

    Cord factor (trehalose 6,6'-dimycolate, TDM) is an unique glycolipid with a trehalose and two molecules of mycolic acids in the mycobacterial cell envelope. Since TDM consists of two molecules of very long branched-chain 3-hydroxy fatty acids, the molecular mass ranges widely and in a complex manner. To characterize the molecular structure of TDM precisely and simply, an attempt was made to determine the mycolic acid subclasses of TDM and the molecular species composition of intact TDM by matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry for the first time. The results showed that less than 1 microg mycolic acid methyl ester of TDM from nine representative species of mycobacteria and TDM from the same species was sufficient to obtain well-resolved mass spectra composed of pseudomolecular ions [M+Na]+. Although the mass ion distribution was extremely diverse, the molecular species of each TDM was identified clearly by constructing a molecular ion matrix consisting of the combination of two molecules of mycolic acids. The results showed a marked difference in the molecular structure of TDM among mycobacterial species and subspecies. TDM from Mycobacterium tuberculosis (H37Rv and Aoyama B) showed a distinctive mass pattern and consisted of over 60 molecular ions with alpha-, methoxy- and ketomycolate. TDM from Mycobacterium bovis BCG Tokyo 172 similarly showed over 35 molecular ions, but that from M. bovis BCG Connaught showed simpler molecular ion clusters consisting of less than 35 molecular species due to a complete lack of methoxymycolate. Mass ions due to TDM from M. bovis BCG Connaught and Mycobacterium kansasii showed a biphasic distribution, but the two major peaks of TDM from M. kansasii were shifted up two or three carbon units higher compared with M. bovis BCG Connaught. Within the rapid grower group, in TDM consisting of alpha-, keto- and wax ester mycolate from Mycobacterium phlei and Mycobacterium flavescens, the

  2. Measurement of total acid number (TAN) and TAN boiling point distribution in petroleum products by electrospray ionization mass spectrometry.

    Science.gov (United States)

    Qian, Kuangnan; Edwards, Kathleen E; Dechert, Gary J; Jaffe, Stephen B; Green, Larry A; Olmstead, William N

    2008-02-01

    We report a new method for rapid measurement of total acid number (TAN) and TAN boiling point (BP) distribution for petroleum crude and products. The technology is based on negative ion electrospray ionization mass spectrometry (ESI-MS) for selective ionization of petroleum acid and quantification of acid structures and molecular weight distributions. A chip-based nanoelectrospray system enables microscale (boiling point distributions of TAN values can be calculated from the composition. The rapid measurement of TAN BP distributions by ESI is demonstrated for a series of high-TAN crudes and distillation cuts. TAN values determined by the technique agree well with those by the titration method. The distributed properties compare favorably with those measured by distillation and measurement of TAN of corresponding cuts.

  3. Molecular theory of mass transfer kinetics and dynamics at gas-water interface

    International Nuclear Information System (INIS)

    Morita, Akihiro; Garrett, Bruce C

    2008-01-01

    The mass transfer mechanism across gas-water interface is studied with molecular dynamics (MD) simulation. The MD results provide a robust and qualitatively consistent picture to previous studies about microscopic aspects of mass transfer, including interface structure, free energy profiles for the uptake, scattering dynamics and energy relaxation of impinging molecules. These MD results are quantitatively compared with experimental uptake measurements, and we find that the apparent inconsistency between MD and experiment could be partly resolved by precise decomposition of the observed kinetics into elemental steps. Remaining issues and future perspectives toward constructing a comprehensive multi-scale description of interfacial mass transfer are summarized.

  4. Molecular hydrogen emission from cold condensations in NGC 2440

    International Nuclear Information System (INIS)

    Reay, N.K.; Walton, N.A.

    1988-01-01

    Observations are reported of the ν = 1-0 S(1) line of molecular hydrogen in the high-excitation planetary nebula NGC 2440. The emission is particularly strong at the positions of the two bright condensations which lie well within the H II region and close to the position of the very hot T ≅ 350 000 K central star. The emission is consistent with an excited molecular hydrogen mass of ≅ 2-4 x 10 -5 solar mass in the condensations, and the total mass of excited molecular hydrogen associated with the H II region is estimated to be ≅ 6.1 x 10 -3 solar mass. We show that radiation pressure from the central star is insufficient to excite the S(1) line emission. (author)

  5. Detailed Source-Specific Molecular Composition of Ambient Aerosol Organic Matter Using Ultrahigh Resolution Mass Spectrometry and 1H NMR

    Directory of Open Access Journals (Sweden)

    Amanda S. Willoughby

    2016-06-01

    Full Text Available Organic aerosols (OA are universally regarded as an important component of the atmosphere that have far-ranging impacts on climate forcing and human health. Many of these impacts are related to OA molecular characteristics. Despite the acknowledged importance, current uncertainties related to the source apportionment of molecular properties and environmental impacts make it difficult to confidently predict the net impacts of OA. Here we evaluate the specific molecular compounds as well as bulk structural properties of total suspended particulates in ambient OA collected from key emission sources (marine, biomass burning, and urban using ultrahigh resolution mass spectrometry (UHR-MS and proton nuclear magnetic resonance spectroscopy (1H NMR. UHR-MS and 1H NMR show that OA within each source is structurally diverse, and the molecular characteristics are described in detail. Principal component analysis (PCA revealed that (1 aromatic nitrogen species are distinguishing components for these biomass burning aerosols; (2 these urban aerosols are distinguished by having formulas with high O/C ratios and lesser aromatic and condensed aromatic formulas; and (3 these marine aerosols are distinguished by lipid-like compounds of likely marine biological origin. This study provides a unique qualitative approach for enhancing the chemical characterization of OA necessary for molecular source apportionment.

  6. Using Vertical Structure to Infer the Total Mass Hidden in a Debris Disk

    Science.gov (United States)

    Daley, Cail; Hughes, A. Meredith; Carter, Evan; Flaherty, Kevin; Stafford Lambros, Zachary; Pan, Margaret; Schlichting, Hilke; Chiang, Eugene; Wilner, David; Dent, Bill; Carpenter, John; Andrews, Sean; MacGregor, Meredith Ann; Moor, Attila; Kospal, Agnes

    2018-01-01

    Disks of optically thin debris dust surround ≥ 20% of main sequence stars and mark the final stage of planetary system evolution. The features of debris disks encode dynamical interactions between the dust and any unseen planets embedded in the disk. The vertical distribution of the dust is particularly sensitive to the total mass of planetesimal bodies in the disk, and is therefore well suited for constraining the prevalence of otherwise unobservable Uranus and Neptune analogs. Inferences of mass from debris disk vertical structure have previously been applied to infrared and optical observations of several systems, but the smaller particles traced by short-wavelength observations are ‘puffed up’ by radiation pressure, yielding only upper limits on the total embedded mass. The large grains that dominate the emission at millimeter wavelengths are essentially impervious to the effects of stellar radiation, and therefore trace the underlying mass distribution more directly. Here we present 1.3mm dust continuum observations of the debris disk around the nearby M star AU Mic with the Atacama Large Millimeter/submillimeter Array (ALMA). The 3 au spatial resolution of the observations, combined with the favorable edge-on geometry of the system, allows us to measure the vertical structure of a debris disk at millimeter wavelengths for the first time. We analyze the data using a ray-tracing code that translates a 2-D density and temperature structure into a model sky image of the disk. This model image is then compared directly to the interferometric data in the visibility domain, and the model parameters are explored using a Markov Chain Monte Carlo routine. We measure a scale height-to-radius ratio of 0.03, which we then compare to a theoretical model of steady-state, size-dependent velocity distributions in the collisional cascade to infer a total mass within the disk of ∼ 1.7 Earth masses. These measurements rule out the presence of a gas giant or Neptune

  7. Nanosecond and femtosecond mass spectroscopic analysis of a molecular beam produced by the spray-jet technique

    International Nuclear Information System (INIS)

    Yamada, Toshiki; Shinohara, Hidenori; Kamikado, Toshiya; Okuno, Yoshishige; Suzuki, Hitoshi; Mashiko, Shinro; Yokoyama, Shiyoshi

    2008-01-01

    The spray-jet molecular beam apparatus enabled us to produce a molecular beam of non-volatile molecules under high vacuum from a sprayed mist of sample solutions. The apparatus has been used in spectroscopic studies and as a means of molecular beam deposition. We analyzed the molecular beam, consisting of non-volatile, solvent, and carrier-gas molecules, by using femtosecond- and nanosecond- laser mass spectroscopy. The information thus obtained provided insight into the molecular beam produced by the spray-jet technique

  8. Heterogeneous chemical kinetics by modulated molecular beam mass spectrometry: limitations of technique

    International Nuclear Information System (INIS)

    Olander, D.R.

    1977-01-01

    The advantages and limitations of modulated molecular beam, mass spectrometry as applied to the study of heterogeneous chemical kinetics are reviewed. The process of deducing a model of the surface reaction from experimental data is illustrated by analysis of the hydrogen reduction of uranium dioxide

  9. Electronic sputtering of large organic molecules and its application in bio molecular mass spectrometry

    International Nuclear Information System (INIS)

    Sundqvist, B.U.R.

    1992-01-01

    This is a review of research which has its origin in the discovery of Plasma Desorption Mass Spectrometry (PDMS). Two main fields of research have developed, namely fundamental studies of the ejection process at fast ion impact and studies of applications of the new mass spectrometric technique. In this review the emphasis will be on the process of electronic sputtering of organic solids but also applications of this process in bio molecular mass spectrometry will be discussed. (author)

  10. Molecular outflows driven by low-mass protostars. I. Correcting for underestimates when measuring outflow masses and dynamical properties

    Energy Technology Data Exchange (ETDEWEB)

    Dunham, Michael M. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, MS 78, Cambridge, MA 02138 (United States); Arce, Héctor G. [Department of Astronomy, Yale University, P.O. Box 208101, New Haven, CT 06520 (United States); Mardones, Diego [Departamento de Astronomía, Universidad de Chile, Casilla 36-D, Santiago (Chile); Lee, Jeong-Eun [Department of Astronomy and Space Science, Kyung Hee University, Yongin, Gyeonggi 446-701 (Korea, Republic of); Matthews, Brenda C. [National Research Council of Canada, Herzberg Astronomy and Astrophysics, 5071 W. Saanich Road, Victoria, BC V9E 2E7 (Canada); Stutz, Amelia M. [Max-Planck-Institut für Astronomie, Königstuhl 17, D-69117, Heidelberg (Germany); Williams, Jonathan P., E-mail: mdunham@cfa.harvard.edu [Institute for Astronomy, University of Hawaii, Honolulu, HI 96822 (United States)

    2014-03-01

    We present a survey of 28 molecular outflows driven by low-mass protostars, all of which are sufficiently isolated spatially and/or kinematically to fully separate into individual outflows. Using a combination of new and archival data from several single-dish telescopes, 17 outflows are mapped in {sup 12}CO (2-1) and 17 are mapped in {sup 12}CO (3-2), with 6 mapped in both transitions. For each outflow, we calculate and tabulate the mass (M {sub flow}), momentum (P {sub flow}), kinetic energy (E {sub flow}), mechanical luminosity (L {sub flow}), and force (F {sub flow}) assuming optically thin emission in LTE at an excitation temperature, T {sub ex}, of 50 K. We show that all of the calculated properties are underestimated when calculated under these assumptions. Taken together, the effects of opacity, outflow emission at low velocities confused with ambient cloud emission, and emission below the sensitivities of the observations increase outflow masses and dynamical properties by an order of magnitude, on average, and factors of 50-90 in the most extreme cases. Different (and non-uniform) excitation temperatures, inclination effects, and dissociation of molecular gas will all work to further increase outflow properties. Molecular outflows are thus almost certainly more massive and energetic than commonly reported. Additionally, outflow properties are lower, on average, by almost an order of magnitude when calculated from the {sup 12}CO (3-2) maps compared to the {sup 12}CO (2-1) maps, even after accounting for different opacities, map sensitivities, and possible excitation temperature variations. It has recently been argued in the literature that the {sup 12}CO (3-2) line is subthermally excited in outflows, and our results support this finding.

  11. Total cholesterol in serum determined by isotope dilution/mass spectrometry, with liquid-chromatographic separation

    International Nuclear Information System (INIS)

    Takatsu, Akiko; Nishi, Sueo

    1988-01-01

    We describe an accurate, precise method for determination of total serum cholesterol by isotope dilution/mass spectrometry (IDMS) with liquid chromatographic separation. After adding [3,4- 13 C] cholesterol to serum and hydrolyzing the cholesterol esters, we extract the total cholesterol. High-performance liquid chromatography (HPLC) is used to separate the extracted cholesterol for measurement by electron-impact mass spectrometry with use of a direct-insertion device. To evaluate the specificity and the accuracy of this method, we also studied the conventional IDMS method, which involves converting cholesterol to the trimethylsilyl ether and assay by gas chromatography-mass spectrometry with use of a capillary column. The coefficient of variation for the HPLC method was a little larger than for the conventional method, but mean values by each method agreed within 1% for all sera tested. (author)

  12. Quantum Interference in the Longitudinal Oscillations of the Total Spin of a Dimeric Molecular Nanomagnet

    Science.gov (United States)

    Ramsey, Christopher; Del Barco, Enrique; Hill, Stephen; Shah, Sonali; Beedle, Christopher; Hendrickson, David

    2008-03-01

    The synthetic flexibility of molecular magnets allows one to systematically produce samples with desirable properties such as those with entangled spin states for implementation in quantum logic gates. Here we report direct evidence of quantum oscillations of the total spin length of a dimeric molecular nanomagnet through the observation of quantum interference associated with tunneling trajectories between states having different spin quantum numbers. As we outline, this is a consequence of the unique characteristics of a molecular Mn12 wheel which behaves as a (weak) ferromagnetic exchange-coupled molecular dimer: each half of the molecule acts as a single-molecule magnet (SMM), while the weak coupling between the two halves gives rise to an additional internal spin degree of freedom within the molecule, namely that its total spin may fluctuate. This extra degree of freedom accounts for several magnetization tunneling resonances that cannot be explained within the usual giant spin approximation. More importantly, the observation of quantum interference provides unambiguous evidence for the quantum mechanical superposition involving entangled states of both halves of the wheel.

  13. Molecular outflows in protostellar evolution

    International Nuclear Information System (INIS)

    Fukui, Y.; Iwata, T.; Mizuno, A.; Ogawa, H.; Kawabata, K.; Sugitani, K.

    1989-01-01

    Molecular outflow is an energetic mass-ejection phenomenon associated with very early stage of stellar evolution. The large kinetic energy involved in the phenomenon indicates that outflow may play an essential role in the process of star formation, particularly by extracting angular momentum. Most of the previous searches have been strongly biased toward optical or near-infrared signposts of star formation. They are not able, therefore, to provide the complete database necessary for a statistical study of the evolutionary status of molecular outflow. To overcome this difficulty, it is of vital importance to make an unbiased search of single molecular clouds for molecular outflows; here we report the final result of such a survey of the Lynds 1641 dark cloud. We show that molecular outflows are characterized by a total luminosity significantly greater than that of T Tauri stars. This indicates that molecular outflow corresponds to the main accretion phase of protostellar evolution, in which the luminosity excess is due to the gravitational energy released by dynamical mass accretion onto the protostellar core. (author)

  14. Total and Lower Extremity Lean Mass Percentage Positively Correlates With Jump Performance.

    Science.gov (United States)

    Stephenson, Mitchell L; Smith, Derek T; Heinbaugh, Erika M; Moynes, Rebecca C; Rockey, Shawn S; Thomas, Joi J; Dai, Boyi

    2015-08-01

    Strength and power have been identified as valuable components in both athletic performance and daily function. A major component of strength and power is the muscle mass, which can be assessed with dual-energy x-ray absorptiometry (DXA). The primary purpose of this study was to quantify the relationship between total body lean mass percentage (TBLM%) and lower extremity lean mass percentage (LELM%) and lower extremity force/power production during a countermovement jump (CMJ) in a general population. Researchers performed a DXA analysis on 40 younger participants aged 18-35 years, 28 middle-aged participants aged 36-55 years, and 34 older participants aged 56-75 years. Participants performed 3 CMJ on force platforms. Correlations revealed significant and strong relationships between TBLM% and LELM% compared with CMJ normalized peak vertical ground reaction force (p lean mass percentages. The findings have implications in including DXA-assessed lean mass percentage as a component for evaluating lower extremity strength and power. A paired DXA analysis and CMJ jump test may be useful for identifying neuromuscular deficits that limit performance.

  15. Total Correlation Function Integrals and Isothermal Compressibilities from Molecular Simulations

    DEFF Research Database (Denmark)

    Wedberg, Rasmus; Peters, Günther H.j.; Abildskov, Jens

    2008-01-01

    Generation of thermodynamic data, here compressed liquid density and isothermal compressibility data, using molecular dynamics simulations is investigated. Five normal alkane systems are simulated at three different state points. We compare two main approaches to isothermal compressibilities: (1...... in approximately the same amount of time. This suggests that computation of total correlation function integrals is a route to isothermal compressibility, as accurate and fast as well-established benchmark techniques. A crucial step is the integration of the radial distribution function. To obtain sensible results...

  16. Determination of phosphatidylethanolamine molecular species in various food matrices by liquid chromatography-electrospray ionization-tandem mass spectrometry (LC-ESI-MS2).

    Science.gov (United States)

    Zhou, Li; Zhao, Minjie; Ennahar, Saïd; Bindler, Françoise; Marchioni, Eric

    2012-04-01

    A liquid chromatographic-electrospray ionization-tandem mass spectrometric (LC-ESI-MS(2)) method has been developed for determination of the molecular species of phosphatidylethanolamine (PE) in four food matrices (soy, egg yolk, ox liver, and krill oil). The extraction and purification method consisted of a pressurized liquid extraction procedure for total lipid (TL) extraction, purification of phospholipids (PLs) by adsorption on a silica gel column, and separation of PL classes by semi-preparative normal-phase HPLC. Separation and identification of PE molecular species were performed by reversed-phase HPLC coupled with electrospray ionization tandem mass spectrometry (ESI-MS(2)). Methanol containing 5 mmol L(-1) ammonium formate was used as the mobile phase. A variety of PE molecular species were detected in the four food matrices. (C16:0-C18:2)PE, (C18:2-C18:2)PE, and (C16:0-C18:1)PE were the major PE molecular species in soy. Egg yolk PE contained (C16:0-C18:1)PE, (C18:0-C18:1)PE, (C18:0-C18:2)PE, and (C16:0-C18:2)PE as the major molecular species. Ox liver PE was rich in the species (C18:0-C18:1)PE, (C18:0-C20:4)PE, and (C18:0-C18:2)PE. Finally, krill oil which was particularly rich in (C16:0(alkyl)-C22:6(acyl))plasmanylethanolamine (PakE), (C16:0-C22:6)PE, and (C16:0-C20:5)PE, seemed to be an interesting potential source for supplementation of food with eicosapentaenoic acid and docosahexaenoic acid.

  17. Formation of truncated proteins and high-molecular-mass aggregates upon soft illumination of photosynthetic proteins

    DEFF Research Database (Denmark)

    Rinalducci, Sara; Campostrini, Natascia; Antonioli, Paolo

    2005-01-01

    Different spot profiles were observed in 2D gel electrophoresis of thylakoid membranes performed either under complete darkness or by leaving the sample for a short time to low visible light. In the latter case, a large number of new spots with lower molecular masses, ranging between 15,000 and 25......,000 Da, were observed, and high-molecular-mass aggregates, seen as a smearing in the upper part of the gel, appeared in the region around 250 kDa. Identification of protein(s) contained in these new spots by MS/MS revealed that most of them are simply truncated proteins deriving from native ones...

  18. Analysis of sulfates on low molecular weight heparin using mass spectrometry: structural characterization of enoxaparin.

    Science.gov (United States)

    Gupta, Rohitesh; Ponnusamy, Moorthy P

    2018-05-21

    Structural characterization of Low Molecular Weight Heparin (LMWH) is critical to meet biosimilarity standards. In this context, the review focuses on structural analysis of labile sulfates attached to the side-groups of LMWH using mass spectrometry. A comprehensive review of this topic will help readers to identify key strategies for tackling the problem related to sulfate loss. At the same time, various mass spectrometry techniques are presented to facilitate compositional analysis of LMWH, mainly Enoxaparin. Areas covered: This review summarizes findings on mass spectrometry application for LMWH, including modulation of sulfates, using enzymology and sample preparation approaches. Furthermore, popular open-source software packages for automated spectral data interpretation are also discussed. Successful use of LC/MS can decipher structural composition for LMWH and help evaluate their sameness or biosimilarity with the innovator molecule. Overall, the literature has been searched using PubMed by typing various search queries such as "enoxaparin", "mass spectrometry", "low molecular weight heparin", "structural characterization", etc. Expert commentary: This section highlights clinically relevant areas that need improvement to achieve satisfactory commercialization of LMWHs. It also primarily emphasizes the advancements in instrumentation related to mass spectrometry, and discusses building automated software for data interpretation and analysis.

  19. High-molecular-mass hyaluronan mediates the cancer resistance of the naked mole rat.

    Science.gov (United States)

    Tian, Xiao; Azpurua, Jorge; Hine, Christopher; Vaidya, Amita; Myakishev-Rempel, Max; Ablaeva, Julia; Mao, Zhiyong; Nevo, Eviatar; Gorbunova, Vera; Seluanov, Andrei

    2013-07-18

    The naked mole rat (Heterocephalus glaber) displays exceptional longevity, with a maximum lifespan exceeding 30 years. This is the longest reported lifespan for a rodent species and is especially striking considering the small body mass of the naked mole rat. In comparison, a similarly sized house mouse has a maximum lifespan of 4 years. In addition to their longevity, naked mole rats show an unusual resistance to cancer. Multi-year observations of large naked mole-rat colonies did not detect a single incidence of cancer. Here we identify a mechanism responsible for the naked mole rat's cancer resistance. We found that naked mole-rat fibroblasts secrete extremely high-molecular-mass hyaluronan (HA), which is over five times larger than human or mouse HA. This high-molecular-mass HA accumulates abundantly in naked mole-rat tissues owing to the decreased activity of HA-degrading enzymes and a unique sequence of hyaluronan synthase 2 (HAS2). Furthermore, the naked mole-rat cells are more sensitive to HA signalling, as they have a higher affinity to HA compared with mouse or human cells. Perturbation of the signalling pathways sufficient for malignant transformation of mouse fibroblasts fails to transform naked mole-rat cells. However, once high-molecular-mass HA is removed by either knocking down HAS2 or overexpressing the HA-degrading enzyme, HYAL2, naked mole-rat cells become susceptible to malignant transformation and readily form tumours in mice. We speculate that naked mole rats have evolved a higher concentration of HA in the skin to provide skin elasticity needed for life in underground tunnels. This trait may have then been co-opted to provide cancer resistance and longevity to this species.

  20. Gas chromatography-mass spectrometry with supersonic molecular beams.

    Science.gov (United States)

    Amirav, Aviv; Gordin, Alexander; Poliak, Marina; Fialkov, Alexander B

    2008-02-01

    Gas chromatography-mass spectrometry (GC-MS) with supersonic molecular beams (SMBs) (also named Supersonic GC-MS) is based on GC and MS interface with SMBs and on the electron ionization (EI) of vibrationally cold analytes in the SMBs (cold EI) in a fly-through ion source. This ion source is inherently inert and further characterized by fast response and vacuum background filtration capability. The same ion source offers three modes of ionization including cold EI, classical EI and cluster chemical ionization (CI). Cold EI, as a main mode, provides enhanced molecular ions combined with an effective library sample identification, which is supplemented and complemented by a powerful isotope abundance analysis method and software. The range of low-volatility and thermally labile compounds amenable for analysis is significantly increased owing to the use of the contact-free, fly-through ion source and the ability to lower sample elution temperatures through the use of high column carrier gas flow rates. Effective, fast GC-MS is enabled particularly owing to the possible use of high column flow rates and improved system selectivity in view of the enhancement of the molecular ion. This fast GC-MS with SMB can be further improved via the added selectivity of MS-MS, which by itself benefits from the enhancement of the molecular ion, the most suitable parent ion for MS-MS. Supersonic GC-MS is characterized by low limits of detection (LOD), and its sensitivity is superior to that of standard GC-MS, particularly for samples that are hard for analysis. The GC separation of the Supersonic GC-MS can be improved with pulsed flow modulation (PFM) GC x GC-MS. Electron ionization LC-MS with SMB can also be combined with the Supersonic GC-MS, with fast and easy switching between these two modes of operation. (c) 2008 John Wiley & Sons, Ltd.

  1. Molecular effects in the neutrino mass determination from beta-decay of the tritium molecule

    International Nuclear Information System (INIS)

    Fackler, O.; Jeziorski, B.; Kolos, W.; Szalewicz, K.; Monkhorst, H.J.; Mugge, M.

    1986-03-01

    Molecular final state energies and transition probabilities have been computed for beta-decay of the tritium molecule. The results are of sufficient accuracy to make a determination of the electron neutrino rest mass with an error not exceeding a few tenths of an electron volt. Effects of approximate models of tritium beta-decay on the neutrino mass determination are discussed. 14 refs., 3 figs., 1 tab

  2. Mass Spectrometry-based Approaches to Understand the Molecular Basis of Memory

    Directory of Open Access Journals (Sweden)

    Arthur Henriques Pontes

    2016-10-01

    Full Text Available The central nervous system is responsible for an array of cognitive functions such as memory, learning, language and attention. These processes tend to take place in distinct brain regions; yet, they need to be integrated to give rise to adaptive or meaningful behavior. Since cognitive processes result from underlying cellular and molecular changes, genomics and transcriptomics assays have been applied to human and animal models to understand such events. Nevertheless, genes and RNAs are not the end products of most biological functions. In order to gain further insights toward the understanding of brain processes, the field of proteomics has been of increasing importance in the past years. Advancements in liquid chromatography-tandem mass spectrometry (LC-MS/MS have enable the identification and quantification of thousand of proteins with high accuracy and sensitivity, fostering a revolution in the neurosciences. Herein, we review the molecular bases of explicit memory in the hippocampus. We outline the principles of mass spectrometry (MS-based proteomics, highlighting the use of this analytical tool to study memory formation. In addition, we discuss MS-based targeted approaches as the future of protein analysis.

  3. Mass of 17O from Penning-trap mass spectrometry and molecular spectroscopy: A precision test of the Dunham-Watson model in carbon monoxide

    International Nuclear Information System (INIS)

    Mount, Brianna J.; Redshaw, Matthew; Myers, Edmund G.; Mueller, Holger S. P.

    2010-01-01

    By fitting the Dunham-Watson model to extensive rotational and vibrational spectroscopic data of isotopic variants of CO, and by using existing precise masses of 13 C, 16 O, and 18 O from Penning-trap mass spectrometry, we determine the atomic mass of 17 O to be M[ 17 O]=16.999 131 644(30) u, where the uncertainty is purely statistical. Using Penning-trap mass spectrometry, we have also directly determined the atomic mass of 17 O with the more precise result M[ 17 O]=16.999 131 756 6(9) u. The Dunham-Watson model applied to the molecular spectroscopic data hence predicts the mass of 17 O to better than 1 part in 10 8 .

  4. Study of molecular iodine-epoxy paint mass transfer

    Energy Technology Data Exchange (ETDEWEB)

    Belval-Haltier, E [Inst. de Protection et Surete Nucleaire, IPSN, CEN Cadarache, St. Paul-lez-Durance (France)

    1996-12-01

    The mass transfer phenomena may have a significant influence on the quantity of I{sub 2} which could be released following a severe accident of a nuclear power plant and specially the mass transfer of iodine onto containment surfaces. So, the objective of the present work was to evaluate which phase limited the adsorption process of iodine onto gaseous epoxy paint under a range of conditions which may be relevant to a severe reactor accident. In this aim, a series of experiments was conducted in which the sorption kinetics of molecular iodine, labelled with {sup 131}I, was measured by monitoring continuously the accumulation of this species on the epoxy surface. For each test condition, the initial deposition velocity was determined and the corresponding gas phase mass transfer, kg, was estimated by using the heat transfer analogy for a laminar flow passing over a flat plate. Then, the surface reaction rate, Kr, was deduced from these two values. Experiments performed indicated that iodine adsorption onto epoxy paint is highly dependent on temperature, relative humidity of the carrier gas and moisture content of the painted coupon. In dry air flow conditions, the adsorption of iodine onto paint was found to increase with temperature and to be limited by the surface reaction rate, Kr. The I{sub 2} adsorption rate was found to increase with the humidity of carrier gas and in some studied conditions, the initial deposition velocity appeared to be controlled by gas phase mass transfer rather than surface interaction. The same phenomenon has been observed with an increase of the initial water content of the painted coupon. (author) 6 figs., 1 tab., 8 refs.

  5. MHOs toward HMOs: A Search for Molecular Hydrogen Emission-Line Objects toward High-mass Outflows

    Energy Technology Data Exchange (ETDEWEB)

    Wolf-Chase, Grace [Astronomy Department Adler Planetarium 1300 S. Lake Shore Drive Chicago, IL 60605 (United States); Arvidsson, Kim [Trull School of Sciences and Mathematics Schreiner University 2100 Memorial Blvd. Kerrville, TX 78028 (United States); Smutko, Michael, E-mail: gwolfchase@adlerplanetarium.org [Center for Interdisciplinary Exploration and Research in Astrophysics (CIERA), and Dept. of Physics and Astronomy, Northwestern University, 2131 Tech Drive, Evanston, IL 60208 (United States)

    2017-07-20

    We present the results of a narrow-band near-infrared imaging survey for Molecular Hydrogen emission-line Objects (MHOs) toward 26 regions containing high-mass protostellar candidates and massive molecular outflows. We have detected a total of 236 MHOs, 156 of which are new detections, in 22 out of the 26 regions. We use H{sub 2} 2.12 μ m/H{sub 2} 2.25 μ m flux ratios, together with morphology, to separate the signatures of fluorescence associated with photo-dissociation regions (PDRs) from shocks associated with outflows in order to identify the MHOs. PDRs have typical low flux ratios of ∼1.5–3, while the vast majority of MHOs display flux ratios typical of C-type shocks (∼6–20). A few MHOs exhibit flux ratios consistent with expected values for J-type shocks (∼3–4), but these are located in regions that may be contaminated with fluorescent emission. Some previously reported MHOs have low flux ratios, and are likely parts of PDRs rather than shocks indicative of outflows. We identify a total of 36 outflows across the 22 target regions where MHOs were detected. In over half these regions, MHO arrangements and fluorescent structures trace features present in CO outflow maps, suggesting that the CO emission traces a combination of dynamical effects, which may include gas entrained in expanding PDRs as well as bipolar outflows. Where possible, we link MHO complexes to distinct outflows and identify candidate driving sources.

  6. A method comparison of total and HMW adiponectin: HMW/total adiponectin ratio varies versus total adiponectin, independent of clinical condition.

    Science.gov (United States)

    van Andel, Merel; Drent, Madeleine L; van Herwaarden, Antonius E; Ackermans, Mariëtte T; Heijboer, Annemieke C

    2017-02-01

    Total and high-molecular-weight (HMW) adiponectin have been associated with endocrine and cardiovascular pathology. As no gold standard is available, the discussion about biological relevance of isoforms is complicated. In our study we perform a method comparison between two commercially available assays measuring HMW and total adiponectin, in various patient groups, thus contributing further to this discussion. We determined levels of HMW and total adiponectin using assays by Lumipulse® and Millipore® respectively, in 126 patients with different clinical characteristics (n=29 healthy volunteers, n=22 dialysis patients, n=25 elderly with body mass index (BMI) LUMIPULSE ∗0.5-0.9=total adiponectin MILLIPORE , albeit with significant deviation from linearity (p<0.001). Pearson's correlation was R=0.987 (p=0.000). No significant differences between patient groups were observed (p=0.190). The HMW/total adiponectin ratio varies with total adiponectin concentration independent of clinical conditions studied. Our results imply that total and HMW adiponectin have similar utility when assessing adiponectin levels in blood, as the ratio is independent of clinical condition. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. The observation of quasi-molecular ions from a tiger snake venom component (Msub(r) 13309) using 252Cf-plasma desorption mass spectrometry

    International Nuclear Information System (INIS)

    Kamensky, I.; Haakansson, P.; Kjellberg, J.; Sundqvist, B.; Fohlman, J.; Peterson, P.A.

    1983-01-01

    A method involving fast heavy-ion bombardment of a solid sample called 252 Cf-plasma desorption mass spectrometry has been used to study a non-enzymatic, non-toxic phospholipase homolog from Australian tiger snake (Notechis scutatus) venom. The protein consists of 119 amino acids in a single polypeptide chain cross-linked by 7 disulfide bridges. The isotopically averaged molecular mass as determined by protein sequence analysis is 13309 atomic mass units (amu). The mass distributions were studied by means of time-of-flight measurements. Quasi-molecular ions associated to the molecule and its dimer were observed. The mass of the quasi-molecular ion corresponding to the molecule was determined to be 13285 +- 25 amu. (Auth.)

  8. Helium Mass Spectrometer Leak Detection: A Method to Quantify Total Measurement Uncertainty

    Science.gov (United States)

    Mather, Janice L.; Taylor, Shawn C.

    2015-01-01

    In applications where leak rates of components or systems are evaluated against a leak rate requirement, the uncertainty of the measured leak rate must be included in the reported result. However, in the helium mass spectrometer leak detection method, the sensitivity, or resolution, of the instrument is often the only component of the total measurement uncertainty noted when reporting results. To address this shortfall, a measurement uncertainty analysis method was developed that includes the leak detector unit's resolution, repeatability, hysteresis, and drift, along with the uncertainty associated with the calibration standard. In a step-wise process, the method identifies the bias and precision components of the calibration standard, the measurement correction factor (K-factor), and the leak detector unit. Together these individual contributions to error are combined and the total measurement uncertainty is determined using the root-sum-square method. It was found that the precision component contributes more to the total uncertainty than the bias component, but the bias component is not insignificant. For helium mass spectrometer leak rate tests where unit sensitivity alone is not enough, a thorough evaluation of the measurement uncertainty such as the one presented herein should be performed and reported along with the leak rate value.

  9. Modulated molecular beam mass spectrometry: A generalized expression for the ''reaction product vector'' for linear systems

    International Nuclear Information System (INIS)

    Chang, H.; Weinberg, W.H.

    1977-01-01

    A generalized expression is developed that relates the ''reaction product vector'', epsilon exp(-iphi), to the kinetic parameters of a linear system. The formalism is appropriate for the analysis of modulated molecular beam mass spectrometry data and facilitates the correlation of experimental results to (proposed) linear models. A study of stability criteria appropriate for modulated molecular beam mass spectrometry experiments is also presented. This investigation has led to interesting inherent limitations which have not heretofore been emphasized, as well as a delineation of the conditions under which stable chemical oscillations may occur in the reacting system

  10. A High Molecular-Mass Anoxybacillus sp. SK3-4 Amylopullulanase: Characterization and Its Relationship in Carbohydrate Utilization

    Directory of Open Access Journals (Sweden)

    Kian Mau Goh

    2013-05-01

    Full Text Available An amylopullulanase of the thermophilic Anoxybacillus sp. SK3-4 (ApuASK was purified to homogeneity and characterized. Though amylopullulanases larger than 200 kDa are rare, the molecular mass of purified ApuASK appears to be approximately 225 kDa, on both SDS-PAGE analyses and native-PAGE analyses. ApuASK was stable between pH 6.0 and pH 8.0 and exhibited optimal activity at pH 7.5. The optimal temperature for ApuASK enzyme activity was 60 °C, and it retained 54% of its total activity for 240 min at 65 °C. ApuASK reacts with pullulan, starch, glycogen, and dextrin, yielding glucose, maltose, and maltotriose. Interestingly, most of the previously described amylopullulanases are unable to produce glucose and maltose from these substrates. Thus, ApuASK is a novel, high molecular-mass amylopullulanase able to produce glucose, maltose, and maltotriose from pullulan and starch. Based on whole genome sequencing data, ApuASK appeared to be the largest protein present in Anoxybacillus sp. SK3-4. The α-amylase catalytic domain present in all of the amylase superfamily members is present in ApuASK, located between the cyclodextrin (CD-pullulan-degrading N-terminus and the α-amylase catalytic C-terminus (amyC domains. In addition, the existence of a S-layer homology (SLH domain indicates that ApuASK might function as a cell-anchoring enzyme and be important for carbohydrate utilization in a streaming hot spring.

  11. Increase of Total Body Water with Decrease of Body Mass while Running 100 km Nonstop--Formation of Edema?

    Science.gov (United States)

    Knechtle, Beat; Wirth, Andrea; Knechtle, Patrizia; Rosemann, Thomas

    2009-01-01

    We investigated whether ultraendurance runners in a 100-km run suffer a decrease of body mass and whether this loss consists of fat mass, skeletal muscle mass, or total body water. Male ultrarunners were measured pre- and postrace to determine body mass, fat mass, and skeletal muscle mass by using the anthropometric method. In addition,…

  12. Development of a totally computer-controlled triple quadrupole mass spectrometer system

    International Nuclear Information System (INIS)

    Wong, C.M.; Crawford, R.W.; Barton, V.C.; Brand, H.R.; Neufeld, K.W.; Bowman, J.E.

    1983-01-01

    A totally computer-controlled triple quadrupole mass spectrometer (TQMS) is described. It has a number of unique features not available on current commercial instruments, including: complete computer control of source and all ion axial potentials; use of dual computers for data acquisition and data processing; and capability for self-adaptive control of experiments. Furthermore, it has been possible to produce this instrument at a cost significantly below that of commercial instruments. This triple quadrupole mass spectrometer has been constructed using components commercially available from several different manufacturers. The source is a standard Hewlett-Packard 5985B GC/MS source. The two quadrupole analyzers and the quadrupole CAD region contain Balzers QMA 150 rods with Balzers QMG 511 rf controllers for the analyzers and a Balzers QHS-511 controller for the CAD region. The pulsed-positive-ion-negative-ion-chemical ionization (PPINICI) detector is made by Finnigan Corporation. The mechanical and electronics design were developed at LLNL for linking these diverse elements into a functional TQMS as described. The computer design for total control of the system is unique in that two separate LSI-11/23 minicomputers and assorted I/O peripherals and interfaces from several manufacturers are used. The evolution of this design concept from totally computer-controlled instrumentation into future self-adaptive or ''expert'' systems for instrumental analysis is described. Operational characteristics of the instrument and initial results from experiments involving the analysis of the high explosive HMX (1,3,5,7-Tetranitro-1,3,5,7-Tetrazacyclooctane) are presented

  13. Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

    Directory of Open Access Journals (Sweden)

    Fiehn Oliver

    2007-03-01

    Full Text Available Abstract Background Structure elucidation of unknown small molecules by mass spectrometry is a challenge despite advances in instrumentation. The first crucial step is to obtain correct elemental compositions. In order to automatically constrain the thousands of possible candidate structures, rules need to be developed to select the most likely and chemically correct molecular formulas. Results An algorithm for filtering molecular formulas is derived from seven heuristic rules: (1 restrictions for the number of elements, (2 LEWIS and SENIOR chemical rules, (3 isotopic patterns, (4 hydrogen/carbon ratios, (5 element ratio of nitrogen, oxygen, phosphor, and sulphur versus carbon, (6 element ratio probabilities and (7 presence of trimethylsilylated compounds. Formulas are ranked according to their isotopic patterns and subsequently constrained by presence in public chemical databases. The seven rules were developed on 68,237 existing molecular formulas and were validated in four experiments. First, 432,968 formulas covering five million PubChem database entries were checked for consistency. Only 0.6% of these compounds did not pass all rules. Next, the rules were shown to effectively reducing the complement all eight billion theoretically possible C, H, N, S, O, P-formulas up to 2000 Da to only 623 million most probable elemental compositions. Thirdly 6,000 pharmaceutical, toxic and natural compounds were selected from DrugBank, TSCA and DNP databases. The correct formulas were retrieved as top hit at 80–99% probability when assuming data acquisition with complete resolution of unique compounds and 5% absolute isotope ratio deviation and 3 ppm mass accuracy. Last, some exemplary compounds were analyzed by Fourier transform ion cyclotron resonance mass spectrometry and by gas chromatography-time of flight mass spectrometry. In each case, the correct formula was ranked as top hit when combining the seven rules with database queries. Conclusion The

  14. Temperature modulates the cell wall mechanical properties of rice coleoptiles by altering the molecular mass of hemicellulosic polysaccharides

    Science.gov (United States)

    Nakamura, Yukiko; Wakabayashi, Kazuyuki; Hoson, Takayuki

    2003-01-01

    The present study was conducted to investigate the mechanism inducing the difference in the cell wall extensibility of rice (Oryza sativa L. cv. Koshihikari) coleoptiles grown under various temperature (10-50 degrees C) conditions. The growth rate and the cell wall extensibility of rice coleoptiles exhibited the maximum value at 30-40 degrees C, and became smaller as the growth temperature rose or dropped from this temperature range. The amounts of cell wall polysaccharides per unit length of coleoptile increased in coleoptiles grown at 40 degrees C, but not at other temperature conditions. On the other hand, the molecular size of hemicellulosic polysaccharides was small at temperatures where the cell wall extensibility was high (30-40 degrees C). The autolytic activities of cell walls obtained from coleoptiles grown at 30 and 40 degrees C were substantially higher than those grown at 10, 20 and 50 degrees C. Furthermore, the activities of (1-->3),(1-->4)-beta-glucanases extracted from coleoptile cell walls showed a similar tendency. When oat (1-->3),(1-->4)-beta-glucans with high molecular mass were incubated with the cell wall enzyme preparations from coleoptiles grown at various temperature conditions, the extensive molecular mass downshifts were brought about only by the cell wall enzymes obtained from coleoptiles grown at 30-40 degrees C. There were close correlations between the cell wall extensibility and the molecular mass of hemicellulosic polysaccharides or the activity of beta -glucanases. These results suggest that the environmental temperature regulates the cell wall extensibility of rice coleoptiles by modifying mainly the molecular mass of hemicellulosic polysaccharides. Modulation of the activity of beta-glucanases under various temperature conditions may be involved in the alteration of the molecular size of hemicellulosic polysaccharides.

  15. High-Resolution Liquid Chromatography Tandem Mass Spectrometry Enables Large Scale Molecular Characterization of Dissolved Organic Matter

    Directory of Open Access Journals (Sweden)

    Daniel Petras

    2017-12-01

    Full Text Available Dissolved organic matter (DOM is arguably one of the most complex exometabolomes on earth, and is comprised of thousands of compounds, that together contribute more than 600 × 1015 g carbon. This reservoir is primarily the product of interactions between the upper ocean's microbial food web, yet abiotic processes that occur over millennia have also modified many of its molecules. The compounds within this reservoir play important roles in determining the rate and extent of element exchange between inorganic reservoirs and the marine biosphere, while also mediating microbe-microbe interactions. As such, there has been a widespread effort to characterize DOM using high-resolution analytical methods including nuclear magnetic resonance spectroscopy (NMR and mass spectrometry (MS. To date, molecular information in DOM has been primarily obtained through calculated molecular formulas from exact mass. This approach has the advantage of being non-targeted, accessing the inherent complexity of DOM. Molecular structures are however still elusive and the most commonly used instruments are costly. More recently, tandem mass spectrometry has been employed to more precisely identify DOM components through comparison to library mass spectra. Here we describe a data acquisition and analysis workflow that expands the repertoire of high-resolution analytical approaches available to access the complexity of DOM molecules that are amenable to electrospray ionization (ESI MS. We couple liquid chromatographic separation with tandem MS (LC-MS/MS and a data analysis pipeline, that integrates peak extraction from extracted ion chromatograms (XIC, molecular formula calculation and molecular networking. This provides more precise structural characterization. Although only around 1% of detectable DOM compounds can be annotated through publicly available spectral libraries, community-wide participation in populating and annotating DOM datasets could rapidly increase the

  16. Molecular weight determination of bisbenzyl-isoquinoline alkaloids by 252Cf-plasma desorption mass spectrometer

    International Nuclear Information System (INIS)

    Kohno, Hiroyuki; Tatsunami, Shinobu; Hiroi, Tomoko; Kouyama, Hiroshi; Taniguchi, Masashi; Yago, Nagasumi; Nakamura, Iwao

    1995-01-01

    Bisbenzylisoquinoline alkaloids of Stephania cepharantha have been used for various clinical purposes and recently reevaluated as stimulators of interleukin secretion in tissues. We analyzed molecular stuctures of bisbenzylisoquinoline alkaloids by determining their molecular weights using the 252 Cf-plasma desorption mass spectrometry (PDMS). The spectra were accumulated for 500 000 fission events. The acceleration voltage used here was 15 kV. Samples were analyzed using nitrocellulose-coated sample targets. Of the 5 alkaloids studied here, cepharanthine gave a main peak of molecular weight of 606.1 for the theoretical molecular weight of 606.7. The other minor peaks were considered to be demethylated fragment ions. 252 Cf-PDMS should be quite useful in studying structure, metabolism and pharmacokinetics of various drugs with extremely low coefficients of variation. (author)

  17. Standard test method for analysis of total and isotopic uranium and total thorium in soils by inductively coupled plasma-mass spectrometry

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2008-01-01

    1.1 This test method covers the measurement of total uranium (U) and thorium (Th) concentrations in soils, as well as the determination of the isotopic weight percentages of 234U, 235U, 236U, and 238U, thereby allowing for the calculation of individual isotopic uranium activity or total uranium activity. This inductively coupled plasma-mass spectroscopy (ICP-MS) method is intended as an alternative analysis to methods such as alpha spectroscopy or thermal ionization mass spectroscopy (TIMS). Also, while this test method covers only those isotopes listed above, the instrumental technique may be expanded to cover other long-lived radioisotopes since the preparation technique includes the preconcentration of the actinide series of elements. The resultant sample volume can be further reduced for introduction into the ICP-MS via an electrothermal vaporization (ETV) unit or other sample introduction device, even though the standard peristaltic pump introduction is applied for this test method. The sample preparatio...

  18. Chemistry of the High-mass Protostellar Molecular Clump IRAS 16562–3959

    Science.gov (United States)

    Guzmán, Andrés E.; Guzmán, Viviana V.; Garay, Guido; Bronfman, Leonardo; Hechenleitner, Federico

    2018-06-01

    We present molecular line observations of the high-mass molecular clump IRAS 16562‑3959 taken at 3 mm using the Atacama Large Millimeter/submillimeter Array at 1.″7 angular resolution (0.014 pc spatial resolution). This clump hosts the actively accreting high-mass young stellar object (HMYSO) G345.4938+01.4677, which is associated with a hypercompact H II region. We identify and analyze emission lines from 22 molecular species (encompassing 34 isomers) and classify them into two groups, depending on their spatial distribution within the clump. One of these groups gathers shock tracers (e.g., SiO, SO, HNCO) and species formed in dust grains like methanol (CH3OH), ethenone or ketene (H2CCO), and acetaldehyde (CH3CHO). The second group collects species closely resembling the dust continuum emission morphology and are formed mainly in the gas phase, like hydrocarbons (CCH, c-C3H2, CH3CCH), cyanopolyynes (HC3N and HC5N), and cyanides (HCN and CH3C3N). Emission from complex organic molecules (COMs) like CH3OH, propanenitrile (CH3CH2CN), and methoxymethane (CH3OCH3) arise from gas in the vicinity of a hot molecular core (T ≳ 100 K) associated with the HMYSO. Other COMs such as propyne (CH3CCH), acrylonitrile (CH2CHCN), and acetaldehyde seem to better trace warm (T ≲ 80 K) dense gas. In addition, deuterated ammonia (NH2D) is detected mostly in the outskirts of IRAS 16562‑3959 and associated with near-infrared dark globules, probably gaseous remnants of the clump’s prestellar phase. The spatial distribution of molecules in IRAS 16562‑3959 supports the view that in protostellar clumps, chemical tracers associated with different evolutionary stages—starless to hot cores/H II regions—exist coevally.

  19. Mass Transport Properties of LiD-U Mixtures from Orbital FreeMolecular Dynamics Simulations and a Pressure-Matching Mixing Rule

    International Nuclear Information System (INIS)

    Burakovsky, Leonid; Kress, Joel D.; Collins, Lee A.

    2012-01-01

    Mass transport properties for LiD-U mixtures were calculated using a pressure matching mixture rule for the mixing of LiD and of U properties simulated with Orbital Free Molecular Dynamics (OFMD). The mixing rule was checked against benchmark OFMD simulations for the fully interacting three-component (Li, D, U) system. To obtain transport coefficients for LiD-U mixtures of different (LiD) x U (1-x) compositions as functions of temperature and mixture density is a tedious task. Quantum molecular dynamics (MD) simulations can be employed, as in the case LiD or U. However, due to the presence of the heavy constituent U, such simulations proceed so slowly that only a limited number of numerical data points in the (x, ρ, T) phase space can be obtained. To finesse this difficulty, transport coefficients for a mixture can be obtained using a pressure-matching mixing rule discussed. For both LiD and U, the corresponding transport coefficients were obtained earlier from quantum molecular dynamics simulations. In these simulations, the quantum behavior of the electrons was represented using an orbital free (OF) version of density functional theory, and ions were advanced in time using classical molecular dynamics. The total pressure of the system, P = nk B T/V + P e , is the sum of the ideal gas pressure of the ions plus the electron pressure. The mass self-diffusion coefficient for species α, D α , the mutual diffusion coefficient for species α and β, Dαβ, and the shear viscosity, η, are computed from the appropriate autocorrelation function. The details of similar QMD calculations on LiH are described in Ref. [1] for 0.5 eV < T < 3 eV, and in Ref. [2] for 2 eV < T < 6 eV.

  20. Determination of low-molecular-weight dicarboxylic acids in atmospheric aerosols by injection-port derivatization and gas chromatography-mass spectrometry

    Science.gov (United States)

    Ding, W.; Hsu, C.

    2008-12-01

    Currently, the investigations on aerosol water-soluble organic compounds (WSOCs) formed by burning biomass have become increasingly concerned with the role of these compounds in atmospheric chemistry and their effect on climate, because they have great potential to influence cloud formation, precipitation, and climate on both global and regional scales. Of these compounds, low-molecular weight (LMW) dicarboxylic acids (from C2 to C10) have attracted the most interest because of their properties as specific tracers for the burning of biomass. In this study, a modified injection-port derivatization and gas chromatography - mass spectrometry method was developed and evaluated for rapid determination of LMW dicarboxylic acids in atmospheric aerosol samples. The parameters related to the derivatization process (i.e., type of ion-pair reagent, injection-port temperature and concentration of ion-pair reagent) were optimized. Tetrabutylammonium hydroxide (TBA-OH) dissolved in methanol used as the ion-pair solution gave excellent yield for di-butyl ester low-molecular weight derivatives. Solid-phase extraction method instead of rotary evaporation was used to concentrate analytes from filter extracts. The recovery from filter extracts ranged from 67 to 86% with relative standard deviation (RSD) less than 13%. The concentrations of dicarboxylated C2, C3, C4, C5 and C6-C10 in atmospheric aerosols ranged from 91-240 ng/m3, 11-56 ng/m3, 12-49 ng/m3, 8-35 ng/m3 and n.d. to 17 ng/m3, respectively. Oxalic (C2) acid was the dominant dicarboxylic acids detected in aerosol samples. The total concentrations of the LMW dicarboxylic acids (from C2 to C10) correspond to 2.2 to 2.6% of the total aerosol mass.

  1. Total β-decay energies and atomic masses in regions far from β-stability

    International Nuclear Information System (INIS)

    Aleklett, K.

    1977-01-01

    This thesis is a summary of experimental investigations on total β-decay energies and deduced atomic masses of nuclei far from the region of β-stability. The Qsub(β) values are given for isotopes of Zn, Ga, Ge, As, Br, Rb, In, Sn, Sb, Te, Cs, Fr, Ra and Ac, with β-unstable nuclei. These unstable nuclei have very short half-lives, often below 10s, and the experimental techniques for the production, separation and collection of these short-lived nuclei are described. Neutron deficient nuclides were produced by spallation, in the ISOLDE facility, and neutron deficient nuclides were produced by thermal neutron induced fission of 235 U in the OSIRIS facility. β-spectra were recorded using an Si(Li)-detector and a coincidence system. Qsub(β) values obtained from mass formulae have been compared with experimental values obtained in different mass regions and a comparison made between results obtained from different droplet mass formulae. (B.D.)

  2. Position sensitive detection coupled to high-resolution time-of-flight mass spectrometry: Imaging for molecular beam deflection experiments

    International Nuclear Information System (INIS)

    Abd El Rahim, M.; Antoine, R.; Arnaud, L.; Barbaire, M.; Broyer, M.; Clavier, Ch.; Compagnon, I.; Dugourd, Ph.; Maurelli, J.; Rayane, D.

    2004-01-01

    We have developed and tested a high-resolution time-of-flight mass spectrometer coupled to a position sensitive detector for molecular beam deflection experiments. The major achievement of this new spectrometer is to provide a three-dimensional imaging (X and Y positions and time-of-flight) of the ion packet on the detector, with a high acquisition rate and a high resolution on both the mass and the position. The calibration of the experimental setup and its application to molecular beam deflection experiments are discussed

  3. Structural features of lipoarabinomannan from Mycobacterium bovis BCG. Determination of molecular mass by laser desorption mass spectrometry.

    Science.gov (United States)

    Venisse, A; Berjeaud, J M; Chaurand, P; Gilleron, M; Puzo, G

    1993-06-15

    It was recently shown that mycobacterial lipoarabinomannan (LAM) can be classified into two types (Chatterjee, D., Lowell, K., Rivoire B., McNeil M. R., and Brennan, P. J. (1992) J. Biol. Chem. 267, 6234-6239) according to the presence or absence of mannosyl residues (Manp) located at the nonreducing end of the oligoarabinosyl side chains. These two types of LAM were found in a pathogenic Mycobacterium tuberculosis strain and in an avirulent M. tuberculosis strain, respectively, suggesting that LAM with Manp characterizes virulent and "disease-inducing strains." We now report the structure of the LAM from Mycobacterium bovis Bacille Calmette-Guérin (BCG) strain Pasteur, largely used throughout the world as vaccine against tuberculosis. Using an up-to-date analytical approach, we found that the LAM of M. bovis BCG belongs to the class of LAMs capped with Manp. By means of two-dimensional homonuclear and heteronuclear scalar coupling NMR analysis and methylation data, the sugar spin system assignments were partially established, revealing that the LAM contained two types of terminal Manp and 2-O-linked Manp. From the following four-step process: (i) partial hydrolysis of deacylated LAM (dLAM), (ii) oligosaccharide derivatization with aminobenzoic ethyl ester, (iii) HPLC purification, (iv) FAB/MS-MS analysis; it was shown that the dimannosyl unit alpha-D-Manp-(1-->2)-alpha-D-Manp is the major residue capping the termini of the arabinan of the LAM. In this report, LAM molecular mass determination was established using matrix-assisted UV-laser desorption/ionization mass spectrometry which reveals that the LAM molecular mass is around 17.4 kDa. The similarity of the LAM structures between M. bovis BCG and M. tuberculosis H37Rv is discussed in regard to their function in the immunopathology of mycobacterial infection.

  4. Note: A versatile mass spectrometer chamber for molecular beam and temperature programmed desorption experiments

    Energy Technology Data Exchange (ETDEWEB)

    Tonks, James P., E-mail: james.tonks@awe.co.uk [Department of Mechanical Engineering Sciences, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom); AWE Plc, Aldermaston, Reading, Berkshire RG7 4PR (United Kingdom); Galloway, Ewan C., E-mail: ewan.galloway@awe.co.uk; King, Martin O. [AWE Plc, Aldermaston, Reading, Berkshire RG7 4PR (United Kingdom); Kerherve, Gwilherm [VACGEN Ltd, St. Leonards-On-Sea, East Sussex TN38 9NN (United Kingdom); Watts, John F. [Department of Mechanical Engineering Sciences, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom)

    2016-08-15

    A dual purpose mass spectrometer chamber capable of performing molecular beam scattering (MBS) and temperature programmed desorption (TPD) is detailed. Two simple features of this design allow it to perform these techniques. First, the diameter of entrance aperture to the mass spectrometer can be varied to maximize signal for TPD or to maximize angular resolution for MBS. Second, the mass spectrometer chamber can be radially translated so that it can be positioned close to the sample to maximize signal or far from the sample to maximize angular resolution. The performance of this system is described and compares well with systems designed for only one of these techniques.

  5. MOLECULAR OUTFLOWS IN THE SUBSTELLAR DOMAIN: MILLIMETER OBSERVATIONS OF YOUNG VERY LOW MASS OBJECTS IN TAURUS AND ρ OPHIUCHI

    International Nuclear Information System (INIS)

    Ngoc Phan-Bao; Lee, Chin-Fei; Ho, Paul T. P.; Tang, Ya-Wen

    2011-01-01

    We report here our search for molecular outflows from young very low mass stars and brown dwarfs in Taurus and ρ Ophiuchi. Using the Submillimeter Array and the Combined Array for Research in Millimeter-wave Astronomy, we have observed four targets at 1.3 mm wavelength (230 GHz) to search for CO J = 2 → 1 outflows. A young very low mass star MHO 5 (in Taurus) with an estimated mass of 90 M J , which is just above the hydrogen-burning limit, shows two gas lobes that are likely outflows. While the CO map of MHO 5 does not show a clear structure of outflow, possibly due to environment gas, its position-velocity diagram indicates two distinct blue- and redshifted components. We therefore conclude that they are components of a bipolar molecular outflow from MHO 5. We estimate an outflow mass of 7.0 x 10 -5 M sun and a mass-loss rate of 9.0 x 10 -10 M sun . These values are over two orders of magnitude smaller than the typical ones for T Tauri stars and somewhat weaker than those we have observed in the young brown dwarf ISO-Oph 102 of 60 M J in ρ Ophiuchi. This makes MHO 5 the first young very low mass star showing a bipolar molecular outflow in Taurus. The detection boosts the scenario that very low mass objects form like low-mass stars but in a version scaled down by a factor of over 100.

  6. Total internal partition sums for molecular species in the 2000 edition of the HITRAN database

    International Nuclear Information System (INIS)

    Fischer, J.; Gamache, R.R.; Goldman, A.; Rothman, L.S.; Perrin, A.

    2003-01-01

    Total internal partition sums (TIPS) are calculated for all molecular species in the 2000 HITRAN database. In addition, the TIPS for 13 other isotopomers/isotopologues of ozone and carbon dioxide are presented. The calculations address the corrections suggested by Goldman et al. (JQSRT 66 (2000) 455). The calculations consider the temperature range 70-3000 K to be applicable to a variety of remote sensing needs. The method of calculation for each molecular species is stated and comparisons with data from the literature are discussed. A new method of recall for the partition sums, Lagrange 4-point interpolation, is developed. This method, unlike previous versions of the TIPS code, allows all molecular species to be considered

  7. Detailed molecular characterization of castor oil ethoxylates by liquid chromatography multistage mass spectrometry.

    Science.gov (United States)

    Nasioudis, Andreas; van Velde, Jan W; Heeren, Ron M A; van den Brink, Oscar F

    2011-10-07

    The molecular characterization of castor oil ethoxylates (CASEOs) was studied by reverse-phase liquid chromatography (RPLC) mass spectrometry (MS) and multistage mass spectrometry (MS(n)). The developed RPLC method allowed the separation of the various CASEO components, and especially, the baseline separation of multiple nominal isobars (same nominal mass) and isomers (same exact mass). MS and MS(n) were used for the determination and structure elucidation of various structures and for the discrimination of the isobars and isomers. Different ionization techniques and adduct ions were also tested for optimization of the MS detection and the MS(n) fragmentation. A unique fragmentation pathway of ricinoleic acid is proposed, which can be used as a marker of the polymerization process and the topology of ethoxylation in the CASEO. In addition, characteristic neutral losses of ricinoleic acid reveal its (terminal or internal) position in the molecule. Copyright © 2011 Elsevier B.V. All rights reserved.

  8. The role of total body fat mass and trunk fat mass, combined with other endocrine factors, in menstrual recovery and psychopathology of adolescents with Anorexia Nervosa.

    Science.gov (United States)

    Karountzos, Vasileios; Lambrinoudaki, Irene; Tsitsika, Artemis; Deligeoroglou, Efthimios

    2017-10-01

    To determine the threshold of total body and trunk fat mass required for menstrual recovery and to assess the impact of body composition in psychopathology of adolescents with Anorexia Nervosa (AN). Prospective study of 60 adolescents presented with secondary amenorrhea and diagnosed with AN. Anthropometrics, body composition by dual-energy X-ray absorptiometry, hormonal studies and responses to mental health screens (EAT-26), were obtained at the beginning and at complete weight restoration, in all adolescents, independently of menstrual recovery (Group A) or not (Group B). At weight restoration, Group A total body fat mass, trunk fat mass, and trunk/extremities fat ratio were significantly higher (p psychopathology of adolescents with AN.

  9. THE MASS-SIZE RELATION FROM CLOUDS TO CORES. I. A NEW PROBE OF STRUCTURE IN MOLECULAR CLOUDS

    International Nuclear Information System (INIS)

    Kauffmann, J.; Shetty, R.; Goodman, A. A.; Pillai, T.; Myers, P. C.

    2010-01-01

    We use a new contour-based map analysis technique to measure the mass and size of molecular cloud fragments continuously over a wide range of spatial scales (0.05 ≤ r/pc ≤ 10), i.e., from the scale of dense cores to those of entire clouds. The present paper presents the method via a detailed exploration of the Perseus molecular cloud. Dust extinction and emission data are combined to yield reliable scale-dependent measurements of mass. This scale-independent analysis approach is useful for several reasons. First, it provides a more comprehensive characterization of a map (i.e., not biased toward a particular spatial scale). Such a lack of bias is extremely useful for the joint analysis of many data sets taken with different spatial resolution. This includes comparisons between different cloud complexes. Second, the multi-scale mass-size data constitute a unique resource to derive slopes of mass-size laws (via power-law fits). Such slopes provide singular constraints on large-scale density gradients in clouds.

  10. Pulsed flow modulation two-dimensional comprehensive gas chromatography-tandem mass spectrometry with supersonic molecular beams.

    Science.gov (United States)

    Poliak, Marina; Fialkov, Alexander B; Amirav, Aviv

    2008-11-07

    Pulsed flow modulation (PFM) two-dimensional comprehensive gas chromatography (GC x GC) was combined with quadrupole-based mass spectrometry (MS) via a supersonic molecular beam (SMB) interface using a triple-quadrupole system as the base platform, which enabled tandem mass spectrometry (MS-MS). PFM is a simple GC x GC modulator that does not consume cryogenic gases while providing tunable second GC x GC column injection time for enabling the use of quadrupole-based mass spectrometry regardless its limited scanning speed. The 20-ml/min second column flow rate involved with PFM is handled, splitless, by the SMB interface without affecting the sensitivity. The combinations of PFM GC x GC-MS with SMB and PFM GC x GC-MS-MS with SMB were explored with the analysis of diazinon and permethrin in coriander. PFM GC x GC-MS with SMB is characterized by enhanced molecular ion and tailing-free fast ion source response time. It enables universal pesticide analysis with full scan and data analysis with reconstructed single ion monitoring on the enhanced molecular ion and another prominent high mass fragment ion. The elimination of the third fragment ion used in standard three ions method results in significantly reduced matrix interference. GC x GC-MS with SMB improves the GC separation, and thereby our ability for sample identification using libraries. GC-MS-MS with SMB provides better reduction (elimination) of matrix interference than GC x GC-MS. However, it is a target method, which is not always applicable. GC x GC-MS-MS does not seem to further reduce matrix interferences over GC-MS-MS and unlike GC x GC-MS, it is incompatible with library identification, but it is beneficial to have both GC x GC and MS-MS capabilities in the same system.

  11. Estimate the Chemical Formula of Organic Compounds from Mass Spectrometry Data

    International Nuclear Information System (INIS)

    Tigor Nauli

    2002-01-01

    Mass spectrometer is one of the analysis methods that can determine molecular weight of a substance precisely. Molecular ionic mass measured by the spectrometer represents sum of its isotopes weight with high abundance. It is not equal to the atomic weights from average total of natural isotope of elements. Therefore, a single mass measurement suffices to decide the formula of a substance. Formula determination using mass data by trial and error is a cumbersome work. An algorithm developed by Lederberg can be used to predict molecular formulas from an integer molecular weight. It will search for all linear combination of mass after the molecular weight divided by one of its isotopes weight. Selection of the right molecular formula from a list of possible formulas can be assisted by the relative abundance of its isotopes. The heavy isotopes will appear in the spectrum as small peaks at one or more unit m/z next to the parent peak. The heights of smaller peak (P M+1 , P M+2 , ... ) compared with the height of parent peak (P M ) depend on the atom and its relative heavy isotopes. Hence, the relative peak heights could designate molecular formula of the substance. A computer application will help in producing a list of all possible molecular formulas from inputs of molecular ion peak results from mass spectrometry. The program calculates relative peak heights implementing Beynon rule. The output becomes a tool for choosing the actual formula of the substance. Although the formula algorithm could be implemented in all chemical groups, the computer program is purely made for an organic substance consists of carbon, hydrogen, oxygen and nitrogen. The computer outputs will inform the odd or even of ionic pairs and the number of bond and rings in the substance also. (author)

  12. Low-mass stars with mass loss and low-luminosity carbon star formation

    International Nuclear Information System (INIS)

    Boothroyd, A.I.

    1987-01-01

    The effects of large carbon enrichments in static stellar envelopes were investigated, using new Los Alamos opacities (including low-temperature carbon and molecular opacities) and including carbon ionizations. To search for the production of low-mass,low-luminosity carbon stars, detailed stellar evolutionary computations were carried out for a grid of low-mass stars of two different metallicities. The stars were evolved from the main sequence through all intermediate stages and through helium-shell flashes on the asymptotic giant branch. The effects of the latest nuclear reaction rates, the new Los Alamos opacities, Reimers-type wind mass loss, and detailed treatment of convection and semi-convection were investigated. Two low-luminosity carbon stars were achieved, in excellent agreement with observations. Conditions favoring dredge-up (and thus carbon-star production) include a reasonably large convective mixing length, low metallicity, relatively large envelope mass, and high flash strength. Mass loss was of major importance, tending to oppose dredge-up; the total mass-loss amounts inferred from observations suffice to prevent formation of high-mass, high-luminosity carbon stars

  13. Paper Spray Tandem Mass Spectrometry Based on Molecularly Imprinted Polymer Substrate for Cocaine Analysis in Oral Fluid

    Science.gov (United States)

    Tavares, Ludmyla S.; Carvalho, Thays C.; Romão, Wanderson; Vaz, Boniek G.; Chaves, Andréa R.

    2018-03-01

    This study proposes a new direct and fast method of analysis employing paper spray mass spectrometry (PS-MS). The paper used in the proposed method was modified with molecularly imprinted polymers (MIP) to create a specific site for cocaine analysis in oral fluid. MIP membrane was successfully synthetized and employed. The developed method showed to be linear in a concentration range from LOQ to 100 ng mL-1. The experimental value of LOQ obtained was 1 ng mL-1. The inter-day and intra-day precision and accuracy of the PS-MS method presented values lower than 15%. The total recoveries were also evaluated. The PS-MS method for the analysis of cocaine in oral fluid showed to be very promising and the validation parameters showed a good correlation with the literature. [Figure not available: see fulltext.

  14. Investigation of forced and total degradation products of amlodipine besylate by liquid chromatography and liquid chromatography-mass spectrometry

    Directory of Open Access Journals (Sweden)

    Stoiljković Zora Ž.

    2014-01-01

    Full Text Available An isocratic, reversed-phase liquid chromatographic method was applied for the investigation of the degradation products of amlodipine besylate under the stressed conditions in solution. Amlodipine besylate stock solutions were subjected to acid and alkali hydrolysis, chemical oxidation and photodegradation as well as to the electrochemical degradation by cyclic voltammetry in 0.05 mol/L NaHCO3 on gold electrode. The total degradation of amlodipine besylate was achieved in 5 mol/L NaOH at 80°C for 6 h and the compound with molecular formula C15H16NOCl was identified as a main degradation product. Under acidic (5 mol/L HCl at 80°C for 6 h stress conditions 75.2% of amlodipine besylate degradation was recorded. Oxidative degradation in the solution of 3% H2O2-methanol 80:20 at 80°C for 6 h showed that amlodipine besylate degraded to 80.1%. After 14 days of expose in photostability chamber amlodipine besylate solution showed degradation of 32.2%. In electrochemical degradation after 9 hours of cyclization the beginning of amlodipine oxidation was shifted for 200 mV to more negative potentials, with the degradation of 66.5%. Mass spectrometry analysis confirmed the presence of dehydro amlodipine derivate with molecular formula C20H23N2O5Cl in oxidative and acidic conditions while in electrochemical degradation was detected in traces. [Projekat Ministarsva nauke Republike Srbije, br. 172013

  15. Analysis of iminosugars and other low molecular weight carbohydrates in Aglaonema sp. extracts by hydrophilic interaction liquid chromatography coupled to mass spectrometry.

    Science.gov (United States)

    Rodríguez-Sánchez, S; García-Sarrió, M J; Quintanilla-López, J E; Soria, A C; Sanz, M L

    2015-12-04

    A method by hydrophilic interaction liquid chromatography coupled to tandem mass spectrometry (HILIC-MS(2)) has been successfully developed for the simultaneous analysis of bioactive iminosugars and other low molecular weight carbohydrates in Aglaonema leaf extracts. Among other experimental chromatographic conditions, mobile phase eluents, additives and column temperature were evaluated in terms of retention time, resolution, peak width and symmetry provided for target carbohydrates. In general, narrow peaks (wh: 0.2-0.6min) with good symmetry (As: 0.9-1.3) and excellent resolution (Rs>1.8) were obtained for iminosugars using an acetonitrile:water gradient with 5mM ammonium acetate in both eluents at 55°C. Tandem mass spectra were used to confirm the presence of previously detected iminosugars in Aglaonema extracts and to tentatively identify for the first time others such as miglitol isomer, glycosyl-miglitol isomers and glycosyl-DMDP isomers. Concentration of total iminosugars varied from 1.35 to 2.84mgg(-1) in the extracts of the different Aglaonema samples analyzed. To the best of our knowledge, this is the first time that a HILIC-MS(2) method has been proposed for the simultaneous analysis of iminosugars and other low molecular weight carbohydrates of Aglaonema sp. extracts. Copyright © 2015 Elsevier B.V. All rights reserved.

  16. Definition of the mitochondrial proteome by measurement of molecular masses of membrane proteins

    Science.gov (United States)

    Carroll, Joe; Fearnley, Ian M.; Walker, John E.

    2006-01-01

    The covalent structure of a protein is incompletely defined by its gene sequence, and mass spectrometric analysis of the intact protein is needed to detect the presence of any posttranslational modifications. Because most membrane proteins are purified in detergents that are incompatible with mass spectrometric ionization techniques, this essential measurement has not been made on many hydrophobic proteins, and so proteomic data are incomplete. We have extracted membrane proteins from bovine mitochondria and detergent-purified NADH:ubiquinone oxidoreductase (complex I) with organic solvents, fractionated the mixtures by hydrophilic interaction chromatography, and measured the molecular masses of the intact membrane proteins, including those of six subunits of complex I that are encoded in mitochondrial DNA. These measurements resolve long-standing uncertainties about the interpretation of the mitochondrial genome, and they contribute significantly to the definition of the covalent composition of complex I. PMID:17060615

  17. Mechanistic and morphological origins of ultra-high molecular weight polyethylene wear debris in total joint replacement prostheses.

    Science.gov (United States)

    Wang, A; Stark, C; Dumbleton, J H

    1996-01-01

    The mechanistic and morphological origins of microscopic wear debris generated from UHMWPE articular surfaces in total joint replacement prostheses are investigated in this study. It was found experimentally that the molecular chain structure at the articulating surface of UHMWPE undergoes a re-organization process due to strain accumulation caused by surface traction. This molecular re-organization process creates a fibre-like surface texture that exhibits an anisotropic behaviour similar to a unidirectionally reinforced polymer composite. This composite responds to stresses favourably if loaded along the fibre axis but unfavourably if loaded off axis. Due to the very complex multi-axial motion/loading nature at the articular surfaces in total joint replacements, the stress tensors applied to each localized asperity contact area continuously change their directions and magnitudes. These changes in the localized stress field create an off-axis loading situation at each localized contact zone with respect to the orientation of the molecular chains. Depending on the off-axis angle, failure of the molecular structure occurs in three different ways: tensile rupture at very small off-axis angles, shear rupture at intermediate off-axis angles and transverse splitting at large off-axis angles. These failure mechanisms all produce similar fibre-like wear debris. However, the failure stresses differ significantly among the three modes. According to this molecular wear theory, the preferred polymer microstructure for optimal wear resistance would be a three-dimensionally strong network connected by covalent bonds between molecular chains. For UHMWPE, a three-dimensional molecular network can be created by radiation induced cross-linking. Experiments conducted on both gamma irradiated and unirradiated UHMWPE specimens using a linear wear machine and multi-axial joint simulators confirmed the validity of the molecular wear theory.

  18. Determination of the neutrino mass from the beta decay of gaseous molecular tritium

    International Nuclear Information System (INIS)

    Decman, D.J.; Stoeffl, W.

    1992-06-01

    We set an upper limit of 8 eV for the mass of the electron antineutrino from studying the beta decay of tritium. We use a gaseous molecular tritium source, a high resolution magnetic spectrometer and a low background counting system to minimize the systematic errors encountered in these measurements. Our calibration data with radioactive 83m Kr enables us to measure our system response function and a good deal of atomic physics data. In addition to our end point results we have made the first measurement of the tritium beta decay spectrum below 200 keV. We find an excess of very low energy electrons which arise from molecular processes of the 3 He-T + ion

  19. MPAI (mass probes aided ionization) method for total analysis of biomolecules by mass spectrometry.

    Science.gov (United States)

    Honda, Aki; Hayashi, Shinichiro; Hifumi, Hiroki; Honma, Yuya; Tanji, Noriyuki; Iwasawa, Naoko; Suzuki, Yoshio; Suzuki, Koji

    2007-01-01

    We have designed and synthesized various mass probes, which enable us to effectively ionize various molecules to be detected with mass spectrometry. We call the ionization method using mass probes the "MPAI (mass probes aided ionization)" method. We aim at the sensitive detection of various biological molecules, and also the detection of bio-molecules by a single mass spectrometry serially without changing the mechanical settings. Here, we review mass probes for small molecules with various functional groups and mass probes for proteins. Further, we introduce newly developed mass probes for proteins for highly sensitive detection.

  20. Application of molecular beam mass spectrometry to chemical vapor deposition studies

    International Nuclear Information System (INIS)

    Hsu, W.L.; Tung, D.M.

    1992-01-01

    A molecular beam mass spectrometer system has been designed and constructed for the specific purpose of measuring the gaseous composition of the vapor environment during chemical vapor deposition of diamond. By the intrinsic nature of mass analysis, this type of design is adaptable to a broad range of other applications that rely either on thermal- or plasma-induced chemical kinetics. When gas is sampled at a relatively high process pressure (∼2700 Pa for our case), supersonic gas expansion at the sampling orifice can cause the detected signals to have a complicated dependence on the operating conditions. A comprehensive discussion is given on the effect of gas expansion on mass discrimination and signal scaling with sampling pressure and temperature, and how these obstacles can be overcome. This paper demonstrates that radical species can be detected with a sensitivity better than 10 ppm by the use of threshold ionization. A detailed procedure is described whereby one can achieve quantitative analysis of the detected species with an accuracy of ±20%. This paper ends with an example on the detection of H, H 2 , CH 3 , CH 4 , and C 2 H 2 during diamond growth

  1. Perinatal, sociodemographic and lifestyle correlates of increased total and visceral fat mass levels in schoolchildren in Greece: the Healthy Growth Study.

    Science.gov (United States)

    Moschonis, George; Kaliora, Adriana C; Karatzi, Kalliopi; Michaletos, Aggelos; Lambrinou, Christina-Paulina; Karachaliou, Alexandra K; Chrousos, George P; Lionis, Christos; Manios, Yannis

    2017-03-01

    To identify possibly independent associations of perinatal, sociodemographic and lifestyle factors with childhood total and visceral body fat. A representative sample of 2655 schoolchildren (9-13 years) participated in the Healthy Growth Study, a cross-sectional epidemiological study. Seventy-seven primary schools in four large regions in Greece. A sample of 1228 children having full data on total and visceral fat mass levels, as well as on anthropometric, dietary, physical activity, physical examination, socio-economic and perinatal indices, was examined. Maternal (OR=3·03 and 1·77) and paternal obesity (OR=1·62 and 1·78), maternal smoking during pregnancy (OR=1·72 and 1·93) and rapid infant weight gain (OR=1·42 and 1·96) were significantly and positively associated with children's increased total and visceral fat mass levels, respectively. Children's television watching for >2 h/d (OR=1·40) and maternal pre-pregnancy obesity (OR=2·46) were associated with children's increased total and visceral fat mass level, respectively. Furthermore, increased children's physical activity (OR=0·66 and 0·47) were significantly and negatively associated with children's total and visceral fat mass levels, respectively. Lastly, both father's age >46 years (OR=0·57) and higher maternal educational level (OR=0·45) were associated with children's increased total visceral fat mass level. Parental sociodemographic characteristics, perinatal indices and pre-adolescent lifestyle behaviours were associated with children's abnormal levels of total and visceral fat mass. Any future programme for childhood prevention either from the perinatal age or at late childhood should take these indices into consideration.

  2. Atmospheric Oxidation of Squalene: Molecular Study Using COBRA Modeling and High-Resolution Mass Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Fooshee, David R.; Aiona, Paige K.; Laskin, Alexander; Laskin, Julia; Nizkorodov, Sergey; Baldi, Pierre

    2015-10-22

    Squalene is a major component of skin and plant surface lipids, and is known to be present at high concentrations in indoor dust. Its high reactivity toward ozone makes it an important ozone sink and a natural protectant against atmospheric oxidizing agents. While the volatile products of squalene ozonolysis are known, the condensed-phase products have not been characterized. We present an analysis of condensed-phase products resulting from an extensive oxidation of squalene by ozone probed by electrospray ionization (ESI) high-resolution mass spectrometry (HR-MS). A complex distribution of nearly 1,300 peaks assignable to molecular formulas is observed in direct infusion positive ion mode ESI mass spectra. The distribution of peaks in the mass spectra suggests that there are extensive cross-coupling reactions between hydroxy-carbonyl products of squalene ozonolysis. To get additional insights into the mechanism, we apply a Computational Brewing Application (COBRA) to simulate the oxidation of squalene in the presence of ozone, and compare predicted results with those observed by the HR-MS experiments. The system predicts over one billion molecular structures between 0-1450 Da, which correspond to about 27,000 distinct elemental formulas. Over 83% of the squalene oxidation products inferred from the mass spectrometry data are matched by the simulation. Simulation indicates a prevalence of peroxy groups, with hydroxyl and ether groups being the second-most important O-containing functional groups formed during squalene oxidation. These highly oxidized products of squalene ozonolysis may accumulate on indoor dust and surfaces, and contribute to their redox capacity.

  3. The ATLAS(3D) project - XX. Mass-size and mass-Sigma distributions of early-type galaxies : bulge fraction drives kinematics, mass-to-light ratio, molecular gas fraction and stellar initial mass function

    NARCIS (Netherlands)

    Cappellari, Michele; McDermid, Richard M.; Alatalo, Katherine; Blitz, Leo; Bois, Maxime; Bournaud, Frederic; Bureau, M.; Crocker, Alison F.; Davies, Roger L.; Davis, Timothy A.; de Zeeuw, P. T.; Duc, Pierre-Alain; Emsellem, Eric; Khochfar, Sadegh; Krajnovic, Davor; Kuntschner, Harald; Morganti, Raffaella; Naab, Thorsten; Oosterloo, Tom; Sarzi, Marc; Scott, Nicholas; Serra, Paolo; Weijmans, Anne-Marie; Young, Lisa M.

    2013-01-01

    In the companion Paper XV of this series, we derive accurate total mass-to-light ratios (M/L)(JAM) approximate to (M/L)(r = R-e) within a sphere of radius r = R-e centred on the galaxy, as well as stellar (M/L)(stars) (with the dark matter removed) for the volume-limited and nearly mass-selected

  4. Simultaneous determination of albumin and low-molecular-mass thiols in plasma by HPLC with UV detection.

    Science.gov (United States)

    Borowczyk, Kamila; Wyszczelska-Rokiel, Monika; Kubalczyk, Paweł; Głowacki, Rafał

    2015-02-15

    In this paper, we describe a simple and robust HPLC based method for determination of total low- and high-molecular-mass thiols, protein S-linked thiols and reduced albumin in plasma. The method is based on derivatization of analytes with 2-chloro-1-methylquinolinium tetrafluoroborate, separation and quantification by reversed-phase liquid chromatography followed by UV detection. Disulfides were converted to their thiol counterparts by reductive cleavage with tris(2-carboxyethyl)phosphine. Linearity in detector response for total thiols was observed over the range of 1-40 μmol L(-1) for Hcy and glutathione (GSH), 5-100 μmol L(-1) for Cys-Gly, 20-300 μmol L(-1) for Cys and 3.1-37.5 μmol L(-1) (0.2-2.4gL(-1)) for human serum albumin (HSA). For the protein S-bound forms these values were as follows: 0.5-30 μmol L(-1) for Hcy and GSH, 2.5-60 μmol L(-1) for Cys-Gly and 5-200 μmol L(-1) for Cys. The LOQs for total HSA, Cys, Hcy, Cys-Gly and GSH were 0.5, 0.2, 0.4, 0.3 and 0.4 μmol L(-1), respectively. The estimated validation parameters for all analytes are more than sufficient to allow the analytical method to be used for monitoring of the total and protein bound thiols as well as redox status of HSA in plasma. Copyright © 2015 Elsevier B.V. All rights reserved.

  5. The molecular mass of dextran used to modify magnetite nanoparticles affects insulin amyloid aggregation

    Science.gov (United States)

    Siposova, Katarina; Pospiskova, Kristyna; Bednarikova, Zuzana; Safarik, Ivo; Safarikova, Mirka; Kubovcikova, Martina; Kopcansky, Peter; Gazova, Zuzana

    2017-04-01

    Protein transformation from its soluble state into amyloid aggregates is associated with amyloid-related diseases. Amyloid deposits of insulin fibrils have been found in the sites of subcutaneous insulin application in patients with prolonged diabetes. Using atomic force microscopy and ThT fluorescence assay we have investigated the interference of insulin amyloid aggregation with superparamagnetic Fe3O4-based nanoparticles (SPIONs) coated with dextran (DEX); molecular mass of dextran was equal to 15-20, 40 or 70 kDa. The obtained data indicate that all three types of dextran coated nanoparticles (NP-FeDEXs) are able to inhibit insulin fibrillization and to destroy amyloid fibrils. The extent of anti-amyloid activities depends on the properties of NP-FeDEXs, mainly on the size of nanoparticles which is determined by molecular mass of dextran molecules. The most effective inhibiting activity was observed for the smallest nanoparticles coated with 15-20 kDa dextran. Contrary, the highest destroying activity was observed for the largest NP-FeDEX (70 kDa dextran).

  6. Improved limit on the mass of ν/sub e/ from the beta decay of molecular tritium

    International Nuclear Information System (INIS)

    Bowles, T.J.; Friar, J.L.; Robertson, R.G.H.; Stephenson, G.J. Jr.; Wark, D.L.; Wilkerson, J.F.; Knapp, D.A.

    1989-01-01

    We report a new upper limit of 13.4 eV (95% confidence level) on the mass of the electron antineutrino from a study of the shape of the beta spectrum of free molecular tritium. This result appears to be inconsistent with a reported value for the mass of 26(5) eV. The electron neutrino is evidently not massive enough to close the universe by itself. 23 refs., 1 fig., 2 tabs

  7. Improved limit on the mass of bar νe from the beta decay of molecular tritium

    International Nuclear Information System (INIS)

    Bowles, T.J.; Robertson, R.G.H.; Wark, D.L.; Wilkerson, J.F.; Stephenson, G.J.; Friar, J.L.; Knapp, D.A.

    1990-01-01

    We report a new upper limit of 13.4 eV (95% confidence level) on the mass of the electron antineutrino from a study of the shape of the beta spectrum of free molecular tritium. This result appears to be inconsistent with a reported value for the mass of 26(5) eV. The electron neutrino is evidently not massive enough to close the universe by itself. 21 refs., 1 fig., 2 tabs

  8. Mass number dependence of total neutron cross section; a discussion based on the semi-classical optical model

    International Nuclear Information System (INIS)

    Angeli, Istvan

    1990-01-01

    The dependence of total neutron cross section on mass number can be calculated by the black nucleus formula, according to the optical model. The fine structure of mass number dependence is studied, and a correction factor formula is given on the basis of a semi-classical optical model. Yielding results in good agreement with experimental data. In addition to the mass number dependence, the neutron-energy dependence can also be calculated using this model. (K.A.)

  9. A CTAB Procedure Of Total Genomic DNA Extraction For Medicinal Mushrooms

    International Nuclear Information System (INIS)

    Azhar Mohamad; Muhammad Hussaini Mohd Mustafa; Muhammad Hanif Azhari Noor; Rosnani Abdul Rashid; Hasan Hamdani Hasan Mutaat; Meswan Meskom; Mat Rasol Awang

    2014-01-01

    Medicinal mushroom is defined as mushrooms used in medicine or medical research. Isolation of intact, high-molecular-mass genomic DNA is essential for many molecular biology applications including Polymerase Chain Reaction (PCR), endonuclease restriction digestion, Southern blot analysis, and genomic library construction. The most important and prerequisite towards reliable molecular biology work is the total genomic DNA of a sample must be in good quality. Five freshly samples of medicinal mushroom were used in this work known as Auriculariapolytricha, Lentinus edode, Pleurotus sayorcaju, Sczhizopyllum commune and Ganodermalucidum. 5 mg of each sample were used to extraction the DNA, prepared in 3 replications and repeated twice. PCR based technique by using ISSR markers were used in checking the amplification ability of the total genomic extraction. A standard Doyle and Doyle protocol for genomic DNA extraction was modified in optimizing the total genomic DNA from the medicinal mushroom.The modification parameters were percentage of CTAB, incubation period and temperature. The results reveal that each sample required a certain combinations of time and period of incubation. Besides, percentage of CTAB in the buffer was found significant in giving a high yielding of extracted total genomic DNA. The extracted total genomic DNA from the medicinal mushroom yielded from 39.7 ng/ μl to 919.1 ng/ μl. The different yield among the samples found to be corresponded to polysaccharide content in the medicinal mushrooms. The objective of this works is to optimize total genomic DNA extraction of medicinal mushrooms towards a high quality intact genomic DNA for molecular activities. (author)

  10. Substrate specificity of low-molecular mass bacterial DD-peptidases.

    Science.gov (United States)

    Nemmara, Venkatesh V; Dzhekieva, Liudmila; Sarkar, Kumar Subarno; Adediran, S A; Duez, Colette; Nicholas, Robert A; Pratt, R F

    2011-11-22

    The bacterial DD-peptidases or penicillin-binding proteins (PBPs) catalyze the formation and regulation of cross-links in peptidoglycan biosynthesis. They are classified into two groups, the high-molecular mass (HMM) and low-molecular mass (LMM) enzymes. The latter group, which is subdivided into classes A-C (LMMA, -B, and -C, respectively), is believed to catalyze DD-carboxypeptidase and endopeptidase reactions in vivo. To date, the specificity of their reactions with particular elements of peptidoglycan structure has not, in general, been defined. This paper describes the steady-state kinetics of hydrolysis of a series of specific peptidoglycan-mimetic peptides, representing various elements of stem peptide structure, catalyzed by a range of LMM PBPs (the LMMA enzymes, Escherichia coli PBP5, Neisseria gonorrhoeae PBP4, and Streptococcus pneumoniae PBP3, and the LMMC enzymes, the Actinomadura R39 dd-peptidase, Bacillus subtilis PBP4a, and N. gonorrhoeae PBP3). The R39 enzyme (LMMC), like the previously studied Streptomyces R61 DD-peptidase (LMMB), specifically and rapidly hydrolyzes stem peptide fragments with a free N-terminus. In accord with this result, the crystal structures of the R61 and R39 enzymes display a binding site specific to the stem peptide N-terminus. These are water-soluble enzymes, however, with no known specific function in vivo. On the other hand, soluble versions of the remaining enzymes of those noted above, all of which are likely to be membrane-bound and/or associated in vivo and have been assigned particular roles in cell wall biosynthesis and maintenance, show little or no specificity for peptides containing elements of peptidoglycan structure. Peptidoglycan-mimetic boronate transition-state analogues do inhibit these enzymes but display notable specificity only for the LMMC enzymes, where, unlike peptide substrates, they may be able to effectively induce a specific active site structure. The manner in which LMMA (and HMM) DD

  11. Automated, parallel mass spectrometry imaging and structural identification of lipids

    DEFF Research Database (Denmark)

    Ellis, Shane R.; Paine, Martin R.L.; Eijkel, Gert B.

    2018-01-01

    We report a method that enables automated data-dependent acquisition of lipid tandem mass spectrometry data in parallel with a high-resolution mass spectrometry imaging experiment. The method does not increase the total image acquisition time and is combined with automatic structural assignments....... This lipidome-per-pixel approach automatically identified and validated 104 unique molecular lipids and their spatial locations from rat cerebellar tissue....

  12. Correlation between the Total Gravitating Mass of Groups and Clusters and the Supermassive Black Hole Mass of Brightest Galaxies

    Science.gov (United States)

    Bogdán, Ákos; Lovisari, Lorenzo; Volonteri, Marta; Dubois, Yohan

    2018-01-01

    Supermassive black holes (BHs) residing in the brightest cluster galaxies are over-massive relative to the stellar bulge mass or central stellar velocity dispersion of their host galaxies. As BHs residing at the bottom of the galaxy cluster’s potential well may undergo physical processes that are driven by the large-scale characteristics of the galaxy clusters, it is possible that the growth of these BHs is (indirectly) governed by the properties of their host clusters. In this work, we explore the connection between the mass of BHs residing in the brightest group/cluster galaxies (BGGs/BCGs) and the virial temperature, and hence total gravitating mass, of galaxy groups/clusters. To this end, we investigate a sample of 17 BGGs/BCGs with dynamical BH mass measurements and utilize XMM-Newton X-ray observations to measure the virial temperatures and infer the {M}500 mass of the galaxy groups/clusters. We find that the {M}{BH}{--}{kT} relation is significantly tighter and exhibits smaller scatter than the {M}{BH}{--}{M}{bulge} relations. The best-fitting power-law relations are {{log}}10({M}{BH}/{10}9 {M}ȯ )=0.20+1.74{{log}}10({kT}/1 {keV}) and {{log}}10({M}{BH}/{10}9 {M}ȯ ) = -0.80+1.72{{log}}10({M}{bulge}/{10}11 {M}ȯ ). Thus, the BH mass of BGGs/BCGs may be set by physical processes that are governed by the properties of the host galaxy group/cluster. These results are confronted with the Horizon-AGN simulation, which reproduces the observed relations well, albeit the simulated relations exhibit notably smaller scatter.

  13. Direct molecular analysis of whole-body animal tissue sections by MALDI imaging mass spectrometry.

    Science.gov (United States)

    Reyzer, Michelle L; Chaurand, Pierre; Angel, Peggi M; Caprioli, Richard M

    2010-01-01

    The determination of the localization of various compounds in a whole animal is valuable for many applications, including pharmaceutical absorption, distribution, metabolism, and excretion (ADME) studies and biomarker discovery. Imaging mass spectrometry is a powerful tool for localizing compounds of biological interest with molecular specificity and relatively high resolution. Utilizing imaging mass spectrometry for whole-body animal sections offers considerable analytical advantages compared to traditional methods, such as whole-body autoradiography, but the experiment is not straightforward. This chapter addresses the advantages and unique challenges that the application of imaging mass spectrometry to whole-body animal sections entails, including discussions of sample preparation, matrix application, signal normalization, and image generation. Lipid and protein images obtained from whole-body tissue sections of mouse pups are presented along with detailed protocols for the experiments.

  14. An evolutionary model for collapsing molecular clouds and their star formation activity. II. Mass dependence of the star formation rate

    Energy Technology Data Exchange (ETDEWEB)

    Zamora-Avilés, Manuel; Vázquez-Semadeni, Enrique [Centro de Radioastronomía y Astrofísica, Universidad Nacional Autónoma de México, Apdo. Postal 3-72, Morelia, Michoacán 58089 (Mexico)

    2014-10-01

    We discuss the evolution and dependence on cloud mass of the star formation rate (SFR) and efficiency (SFE) of star-forming molecular clouds (MCs) within the scenario that clouds are undergoing global collapse and that the SFR is controlled by ionization feedback. We find that low-mass clouds (M {sub max} ≲ 10{sup 4} M {sub ☉}) spend most of their evolution at low SFRs, but end their lives with a mini-burst, reaching a peak SFR ∼10{sup 4} M {sub ☉} Myr{sup –1}, although their time-averaged SFR is only (SFR) ∼ 10{sup 2} M {sub ☉} Myr{sup –1}. The corresponding efficiencies are SFE{sub final} ≲ 60% and (SFE) ≲ 1%. For more massive clouds (M {sub max} ≳ 10{sup 5} M {sub ☉}), the SFR first increases and then reaches a plateau because the clouds are influenced by stellar feedback since earlier in their evolution. As a function of cloud mass, (SFR) and (SFE) are well represented by the fits (SFR) ≈ 100(1 + M {sub max}/1.4 × 10{sup 5} M {sub ☉}){sup 1.68} M {sub ☉} Myr{sup –1} and (SFE) ≈ 0.03(M {sub max}/2.5 × 10{sup 5} M {sub ☉}){sup 0.33}, respectively. Moreover, the SFR of our model clouds follows closely the SFR-dense gas mass relation recently found by Lada et al. during the epoch when their instantaneous SFEs are comparable to those of the clouds considered by those authors. Collectively, a Monte Carlo integration of the model-predicted SFR(M) over a Galactic giant molecular cloud mass spectrum yields values for the total Galactic SFR that are within half an order of magnitude of the relation obtained by Gao and Solomon. Our results support the scenario that star-forming MCs may be in global gravitational collapse and that the low observed values of the SFR and SFE are a result of the interruption of each SF episode, caused primarily by the ionizing feedback from massive stars.

  15. A survey of formaldehyde in the Cepheus OB3 molecular cloud

    International Nuclear Information System (INIS)

    Few, R.W.; Cohen, R.J.

    1983-01-01

    The 1 11 - 1 10 absorption line of formaldehyde at 6-cm wavelength has been surveyed over the region of the Cepheus OB3 molecular cloud, using the Jodrell Bank Mk II radio telescope (beamwidth 9 x 10 arcmin 2 ). The measurements have a velocity resolution of 0.27 km s - 1 and an rms noise level of approx. 0.01 K. The formaldehyde has a very clumpy distribution which is broadly similar to the CO distribution found by Sargent. A total molecular mass of 1.9 x 10 4 solar masses is implied by the formaldehyde measurements. Cepheus A is not the dominant concentration in the formaldehyde map. The most massive formaldehyde concentration is Cepheus C, which has a mass of 3600 solar masses. It appears to be stabilized by rotation. (author)

  16. Dietary factors associated with plasma high molecular weight and total adiponectin levels in apparently healthy women

    NARCIS (Netherlands)

    Yannakoulia, Mary; Yiannakouris, Nikos; Melistas, Labros; Fappa, Evaggelia; Vidra, Nikoletta; Kontogianni, Meropi D; Mantzoros, Christos S

    2008-01-01

    OBJECTIVE: Our aim was to investigate associations between dietary factors and high molecular weight (HMW) as well as total adiponectin in a sample of apparently healthy adult Mediterranean women. DESIGN AND METHODS: Two hundred and twenty women were enrolled in this study. Anthropometric and body

  17. The SLUGGS survey: a comparison of total-mass profiles of early-type galaxies from observations and cosmological simulations, to ˜4 effective radii

    Science.gov (United States)

    Bellstedt, Sabine; Forbes, Duncan A.; Romanowsky, Aaron J.; Remus, Rhea-Silvia; Stevens, Adam R. H.; Brodie, Jean P.; Poci, Adriano; McDermid, Richard; Alabi, Adebusola; Chevalier, Leonie; Adams, Caitlin; Ferré-Mateu, Anna; Wasserman, Asher; Pandya, Viraj

    2018-06-01

    We apply the Jeans Anisotropic Multi-Gaussian Expansion dynamical modelling method to SAGES Legacy Unifying Globulars and GalaxieS (SLUGGS) survey data of early-type galaxies in the stellar mass range 1010 physical processes shaping the mass distributions of galaxies in cosmological simulations are still incomplete. For galaxies with M* > 1010.7 M⊙ in the Magneticum simulations, we identify a significant anticorrelation between total-mass density profile slopes and the fraction of stellar mass formed ex situ (i.e. accreted), whereas this anticorrelation is weaker for lower stellar masses, implying that the measured total-mass density slopes for low-mass galaxies are less likely to be determined by merger activity.

  18. Determination of average molecular weights on organic reactor coolants. I.- Freezing-point depression method for benzene solutions; Determinaciond e masas moleculares medias en refrigerantes nucleares organicos. I.- Crioscopia de disolucion bencenicas

    Energy Technology Data Exchange (ETDEWEB)

    Carreira, M

    1965-07-01

    As a working method for determination of changes in molecular mass that may occur by irradiation (pyrolytic-radiolytic decomposition) of polyphenyl reactor coolants, a cryoscopic technique has been developed which associated the basic simplicity of Beckman's method with some experimental refinements taken out of the equilibrium methods. A total of 18 runs were made on samples of napthalene, biphenyl, and the commercial mixtures OM-2 (Progil) and Santowax-R (Monsanto), with an average deviation from the theoretical molecular mass of 0.6%. (Author) 7 refs.

  19. Determination of average molecular weights on organic reactor coolants. I.- Freezing-point depression method for benzene solutions; Determinaciond e masas moleculares medias en refrigerantes nucleares organicos. I.- Crioscopia de disolucion bencenicas

    Energy Technology Data Exchange (ETDEWEB)

    Carreira, M.

    1965-07-01

    As a working method for determination of changes in molecular mass that may occur by irradiation (pyrolytic-radiolytic decomposition) of polyphenyl reactor coolants, a cryoscopic technique has been developed which associated the basic simplicity of Beckman's method with some experimental refinements taken out of the equilibrium methods. A total of 18 runs were made on samples of napthalene, biphenyl, and the commercial mixtures OM-2 (Progil) and Santowax-R (Monsanto), with an average deviation from the theoretical molecular mass of 0.6%. (Author) 7 refs.

  20. A low thermal mass fast gas chromatograph and its implementation in fast gas chromatography mass spectrometry with supersonic molecular beams.

    Science.gov (United States)

    Fialkov, Alexander B; Moragn, Mati; Amirav, Aviv

    2011-12-30

    A new type of low thermal mass (LTM) fast gas chromatograph (GC) was designed and operated in combination with gas chromatography mass spectrometry (GC-MS) with supersonic molecular beams (SMB), including GC-MS-MS with SMB, thereby providing a novel combination with unique capabilities. The LTM fast GC is based on a short capillary column inserted inside a stainless steel tube that is resistively heated. It is located and mounted outside the standard GC oven on its available top detector port, while the capillary column is connected as usual to the standard GC injector and supersonic molecular beam interface transfer line. This new type of fast GC-MS with SMB enables less than 1 min full range temperature programming and cooling down analysis cycle time. The operation of the fast GC-MS with SMB was explored and 1 min full analysis cycle time of a mixture of 16 hydrocarbons in the C(10)H(22) up to C(44)H(90) range was achieved. The use of 35 mL/min high column flow rate enabled the elution of C(44)H(90) in less than 45 s while the SMB interface enabled splitless acceptance of this high flow rate and the provision of dominant molecular ions. A novel compound 9-benzylazidanthracene was analyzed for its purity and a synthetic chemistry process was monitored for the optimization of the chemical reaction yield. Biodiesel was analyzed in jet fuel (by both GC-MS and GC-MS-MS) in under 1 min as 5 ppm fatty acid methyl esters. Authentic iprodion and cypermethrin pesticides were analyzed in grapes extract in both full scan mode and fast GC-MS-MS mode in under 1 min cycle time and explosive mixture including TATP, TNT and RDX was analyzed in under 1 min combined with exhibiting dominant molecular ion for TATP. Fast GC-MS with SMB is based on trading GC separation for speed of analysis while enhancing the separation power of the MS via the enhancement of the molecular ion in the electron ionization of cold molecules in the SMB. This paper further discusses several features of

  1. Spring meeting of the scientific associations for atomic physics, high speed physics, mass spectrometry, molecular physics, plasma physics

    International Nuclear Information System (INIS)

    1996-01-01

    The volume contains the abstracts of the contributions to the Spring Meeting in Rostock with aspects of atomic physics, molecular physics, high speed physics, plasma physics and mass spectrometry. (MM)

  2. Evaporation of liquid droplets of nano- and micro-meter size as a function of molecular mass and intermolecular interactions: experiments and molecular dynamics simulations.

    Science.gov (United States)

    Hołyst, Robert; Litniewski, Marek; Jakubczyk, Daniel

    2017-09-13

    Transport of heat to the surface of a liquid is a limiting step in the evaporation of liquids into an inert gas. Molecular dynamics (MD) simulations of a two component Lennard-Jones (LJ) fluid revealed two modes of energy transport from a vapour to an interface of an evaporating droplet of liquid. Heat is transported according to the equation of temperature diffusion, far from the droplet of radius R. The heat flux, in this region, is proportional to temperature gradient and heat conductivity in the vapour. However at some distance from the interface, Aλ, (where λ is the mean free path in the gas), the temperature has a discontinuity and heat is transported ballistically i.e. by direct individual collisions of gas molecules with the interface. This ballistic transport reduces the heat flux (and consequently the mass flux) by the factor R/(R + Aλ) in comparison to the flux obtained from temperature diffusion. Thus it slows down the evaporation of droplets of sizes R ∼ Aλ and smaller (practically for sizes from 10 3 nm down to 1 nm). We analyzed parameter A as a function of interactions between molecules and their masses. The rescaled parameter, A(k B T b /ε 11 ) 1/2 , is a linear function of the ratio of the molecular mass of the liquid molecules to the molecular mass of the gas molecules, m 1 /m 2 (for a series of chemically similar compounds). Here ε 11 is the interaction parameter between molecules in the liquid (proportional to the enthalpy of evaporation) and T b is the temperature of the gas in the bulk. We tested the predictions of MD simulations in experiments performed on droplets of ethylene glycol, diethylene glycol, triethylene glycol and tetraethylene glycol. They were suspended in an electrodynamic trap and evaporated into dry nitrogen gas. A changes from ∼1 (for ethylene glycol) to approximately 10 (for tetraethylene glycol) and has the same dependence on molecular parameters as obtained for the LJ fluid in MD simulations. The value of x = A

  3. Pulsed glow discharge mass spectrometry for molecular depth profiling of polymers

    International Nuclear Information System (INIS)

    Lobo, L.; Pereiro, R.; Sanz-Medel, A.; Bordel, N.; Pisonero, J.; Licciardello, A.; Tuccitto, N.; Tempez, A.; Chapon, P.

    2009-01-01

    Full text: Nowadays thin films of polymeric materials involve a wide range of industrial applications, so techniques capable of providing in-depth profile information are required. Most of the techniques available for this purpose are based on the use of energetic particle beams which interact with polymers producing undesirable physicochemical modifications. Radiofrequency pulsed glow discharge (rf-pulsed-GD) coupled to time-of-flight mass spectrometry (TOFMS) could afford the possibility of acquiring both elemental and molecular information creating minimal damage to surfaces and thereby obtaining depth profiles. This work will evaluate rf-GDs coupled to an orthogonal TOFMS for direct analysis of polymers. (author)

  4. Identification of intact high molecular weight glutenin subunits from the wheat proteome using combined liquid chromatography-electrospray ionization mass spectrometry.

    Science.gov (United States)

    Lagrain, Bert; Brunnbauer, Markus; Rombouts, Ine; Koehler, Peter

    2013-01-01

    The present paper describes a method for the identification of intact high molecular weight glutenin subunits (HMW-GS), the quality determining proteins from the wheat storage proteome. The method includes isolation of HMW-GS from wheat flour, further separation of HMW-GS by reversed-phase high-performance liquid chromatography (RP-HPLC), and their subsequent molecular identification with electrospray ionization mass spectrometry using a quadrupole-time-of-flight mass analyzer. For HMW-GS isolation, wheat proteins were reduced and extracted from flour with 50% 1-propanol containing 1% dithiothreitol. HMW-GS were then selectively precipitated from the protein mixture by adjusting the 1-propanol concentration to 60%. The composition of the precipitated proteins was first evaluated by sodium dodecyl sulfate-polyacrylamide gel electrophoresis with Coomassie staining and RP-HPLC with ultraviolet detection. Besides HMW-GS (≥65%), the isolated proteins mainly contained ω5-gliadins. Secondly, the isolated protein fraction was analyzed by liquid chromatography-mass spectrometry. Optimal chromatographic separation of HMW-GS from the other proteins in the isolated fraction was obtained when the mobile phase contained 0.1% trifluoroacetic acid as ion-pairing agent. Individual HMW-GS were then identified by determining their molecular masses from the high-resolution mass spectra and comparing these with theoretical masses calculated from amino acid sequences. Using formic acid instead of trifluoroacetic acid in the mobile phase increased protein peak intensities in the base peak mass chromatogram. This allowed the detection of even traces of other wheat proteins than HMW-GS in the isolated fraction, but the chromatographic separation was inferior with a major overlap between the elution ranges of HMW-GS and ω-gliadins. Overall, the described method allows a rapid assessment of wheat quality through the direct determination of the HMW-GS composition and offers a basis for

  5. Pleiades cluster. IV. The visit of a molecular CO cloud

    International Nuclear Information System (INIS)

    Breger, M.

    1987-01-01

    The location, size, and mass of the CO molecular cloud seen in the direction of the Pleiades cluster is determined from a study of the polarization and reddening of cluster members and nonmembers. Arguments are presented against both a foreground and background location of the molecular cloud, so that the cloud should be presently situated inside the cluster. Stellar reddening determinations with the appropriate value of R = 3.3 for the region, as well as star counts, lead to a determination of a total extinction of A(V) in the range of 1.0-1.6 mag for the central region of the CO cloud. The extinction determinations for cluster members and background stars indicate a mass of 20 solar masses for the CO cloud visiting the Pleiades cluster. 20 references

  6. Hyperthermal surface ionization mass spectrometry of organic molecules: monoterpenes

    International Nuclear Information System (INIS)

    Kishi, Hiroshi; Fujii, Toshihiro.

    1997-01-01

    This paper describes an experimental study on the influence of kinetic energy of fast monoterpene molecules on the surface ionization efficiency and on the mass spectral patterns, using rhenium oxide (ReO 2 ) surface. Molecular kinetic energy, given to the molecules through the acceleration in the seeded supersonic molecular beam, ranged from 1 to 10 eV. Hyperthermal surface ionization mass spectra (HSIMS) were taken for various incident kinetic energies and surface temperatures. The observed mass spectra were interpreted in a purely empirical way, by means of evidence from the previous investigations, and they were compared with conventional EI techniques and with the thermal energy surface ionization technique (SIOMS; Surface Ionization Organic Mass Spectrometry). Ionization efficiency (β) was also studied. Under hyperthermal surface ionization (HSI) conditions, many kinds of fragment ions, including quite abundant odd electron ions (OE +· ) are observed. HSIMS patterns of monoterpenes are different among 6-isomers, contrary to those of SIOMS and EIMS, where very similar patterns for isomers are observed. HSIMS patterns are strongly dependent on the molecular kinetic energies. The surface temperature does not affect much the spectral patterns, but it controls the total amount of ion formation. We conclude from these mass spectral findings, HSI-mechanism contains an impulsive process of ion formation, followed by the fragmentation process as a results of the internal energies acquired through the collision processes. (author)

  7. MALDI-TOF mass spectrometry imaging reveals molecular level changes in ultrahigh molecular weight polyethylene joint implants in correlation with lipid adsorption.

    Science.gov (United States)

    Fröhlich, Sophie M; Archodoulaki, Vasiliki-Maria; Allmaier, Günter; Marchetti-Deschmann, Martina

    2014-10-07

    Ultrahigh molecular weight polyethylene (PE-UHMW), a material with high biocompatibility and excellent mechanical properties, is among the most commonly used materials for acetabular cup replacement in artificial joint systems. It is assumed that the interaction with synovial fluid in the biocompartment leads to significant changes relevant to material failure. In addition to hyaluronic acid, lipids are particularly relevant for lubrication in an articulating process. This study investigates synovial lipid adsorption on two different PE-UHMW materials (GUR-1050 and vitamin E-doped) in an in vitro model system by matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry imaging (MSI). Lipids were identified by high performance thin layer chromatography (HP-TLC) and tandem mass spectrometry (MS/MS) analysis, with an analytical focus on phospholipids and cholesterol, both being species of high importance for lubrication. Scanning electron microscopy (SEM) analysis was applied in the study to correlate molecular information with PE-UHMW material qualities. It is demonstrated that lipid adsorption preferentially occurs in rough or oxidized polymer regions. Polymer modifications were colocalized with adsorbed lipids and found with high density in regions identified by SEM. Explanted, the in vivo polymer material showed comparable and even more obvious polymer damage and lipid adsorption when compared with the static in vitro model. A three-dimensional reconstruction of MSI data from consecutive PE-UHMW slices reveals detailed information about the diffusion process of lipids in the acetabular cup and provides, for the first time, a promising starting point for future studies correlating molecular information with commonly used techniques for material analysis (e.g., Fourier-transform infrared spectroscopy, nanoindentation).

  8. Fast calculation of molecular total energy with ABEEMσπ/MM method – For some series of organic molecules and peptides

    International Nuclear Information System (INIS)

    Yang, Zhong-Zhi; Lin, Xiao-Ting; Zhao, Dong-Xia

    2016-01-01

    Highlights: • ABEEMσπ/MM method can be used to fast and accurately calculate the molecular total energy. • The energy obtained by ABEEMσπ/MM is in fair agreement with those from MP2/6-311++G(d, p). • ABEEMσπ charge can represent the anisotropy of the partial atomic charge. - Abstract: A new ABEEMσπ/MM method for fast calculation of molecular total energy is established by combining ABEEMσπ model with force field representation, where ABEEMσπ is the atom-bond electronegativity equalization model at the σπ level. The calibrated parameters are suitable and transferable. This paper demonstrates that the total molecular energies for series of alcohols, aldehydes, carboxylic acids and peptides calculated by ABEEMσπ/MM method are in fair agreement with those obtained from calculations of ab initio MP2/6-311++G(d, p) method with mean absolute deviation (MAD) being 1.45 kcal/mol and their linear correlation coefficients being 1.0000. Thus it opens good prospects for wide applications to chemical and biological systems.

  9. Treatment of Renal Cell Carcinoma with 2-Stage Total en bloc Spondylectomy after Marked Response to Molecular Target Drugs

    Directory of Open Access Journals (Sweden)

    Yasuhiro Inoue

    2013-01-01

    Full Text Available Metastatic renal cell carcinoma of the bone occurs at a high rate, and the prognosis is poor. In general, total en bloc spondylectomy is considered when there is only one vertebral metastasis and the primary disease is treated. However, palliative surgery is selected when the primary disease is not being treated or metastasis occurs to an important organ. We encountered a patient in whom lung and vertebra metastases were already present at the time of the first examination at our department and the prognosis was considered poor. However, molecular targeted therapy was markedly effective and enabled 2-stage total en bloc spondylectomy. As of one year after total en bloc spondylectomy, the condition has improved to cane gait, and surgery for lung metastasis is planned. Molecular target drugs might markedly change the current therapeutic strategy for renal cell carcinoma.

  10. Molecular analysis of intact preen waxes of Calidris canutus (Aves : Scolopacidae) by gas chromatography/mass spectrometry

    NARCIS (Netherlands)

    Dekker, MHA; Piersma, T; Damste, JSS; Dekker, Marlèn H.A.; Sinninghe Damsté, Jaap S.

    The intact preen wax esters of the red knot Calidris canutus were studied with gas chromatography/mass spectrometry (GC/MS) and GC/MS/MS. In this latter technique, transitions from the molecular ion to fragment ions representing the fatty acid moiety of the wax esters were measured, providing

  11. Inkjet-printed gold nanoparticle surfaces for the detection of low molecular weight biomolecules by laser desorption/ionization mass spectrometry.

    Science.gov (United States)

    Marsico, Alyssa L M; Creran, Brian; Duncan, Bradley; Elci, S Gokhan; Jiang, Ying; Onasch, Timothy B; Wormhoudt, Joda; Rotello, Vincent M; Vachet, Richard W

    2015-11-01

    Effective detection of low molecular weight compounds in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry (MS) is often hindered by matrix interferences in the low m/z region of the mass spectrum. Here, we show that monolayer-protected gold nanoparticles (AuNPs) can serve as alternate matrices for the very sensitive detection of low molecular weight compounds such as amino acids. Amino acids can be detected at low fmol levels with minimal interferences by properly choosing the AuNP deposition method, density, size, and monolayer surface chemistry. By inkjet-printing AuNPs at various densities, we find that AuNP clusters are essential for obtaining the greatest sensitivity. Graphical Abstract ᅟ.

  12. Fasting gall bladder volume and lithogenicity in relation to glucose tolerance, total and intra-abdominal fat masses in obese non-diabetic subjects

    DEFF Research Database (Denmark)

    Hendel, H W; Højgaard, L; Andersen, T

    1998-01-01

    OBJECTIVE: To investigate whether total body fat mass or fat distribution and associated metabolic disturbances in glucose and lipid metabolism influence the well known gallstone pathogenetic factors in obese subjects in order to explain why some obese subjects develop gallstones and some do not...... with a specific radioimmunoassay. Insulin sensitivity was measured by the Minimal Model and glucose tolerance by an oral glucose tolerance test (OGTT). Serum lipid concentrations were measured by standard methods. RESULTS: The gallbladder volume in the fasting state increased with increasing intra-abdominal fat...... mass (P=0.006) and was increased in subjects with impaired glucose tolerance (41 vs 27 ml, P=0.001). The lithogenic index was > 1 in all subjects and correlated with total fat mass (P=0.04). CONCLUSION: Gallstone pathogenesis in obesity seems to be influenced by the total body fat mass and its regional...

  13. Linking high resolution mass spectrometry data with exposure ...

    Science.gov (United States)

    There is a growing need in the field of exposure science for monitoring methods that rapidly screen environmental media for suspect contaminants. Measurement and analysis platforms, based on high resolution mass spectrometry (HRMS), now exist to meet this need. Here we describe results of a study that links HRMS data with exposure predictions from the U.S. EPA's ExpoCast™ program and in vitro bioassay data from the U.S. interagency Tox21 consortium. Vacuum dust samples were collected from 56 households across the U.S. as part of the American Healthy Homes Survey (AHHS). Sample extracts were analyzed using liquid chromatography time-of-flight mass spectrometry (LC–TOF/MS) with electrospray ionization. On average, approximately 2000 molecular features were identified per sample (based on accurate mass) in negative ion mode, and 3000 in positive ion mode. Exact mass, isotope distribution, and isotope spacing were used to match molecular features with a unique listing of chemical formulas extracted from EPA's Distributed Structure-Searchable Toxicity (DSSTox) database. A total of 978 DSSTox formulas were consistent with the dust LC–TOF/molecular feature data (match score ≥ 90); these formulas mapped to 3228 possible chemicals in the database. Correct assignment of a unique chemical to a given formula required additional validation steps. Each suspect chemical was prioritized for follow-up confirmation using abundance and detection frequency results, along wi

  14. Origin of low-molecular mass aldehydes as disinfection by-products in beverages.

    Science.gov (United States)

    Serrano, María; Gallego, Mercedes; Silva, Manuel

    2017-09-01

    A novel, simple and automatic method based on static headspace-gas chromatography-mass spectrometry has been developed to determine 10 low-molecular mass aldehydes that can be found in beverages, coming from the treated water used in their production. These aldehydes are the most frequently found in treated water as water disinfection by-products, so they can be used as indicators of the addition of treated water to beverages. The study covered a large number of fruit juices and soft drinks. The presence of the whole array of analytes is related to the contact with treated water during beverage production, mainly by the addition of treated water as ingredient. In particular, propionaldehyde, valeraldehyde and benzaldehyde can be used as indicators of the addition of treated water in these kinds of beverages. Among the ten aldehydes, only formaldehyde and acetaldehyde are naturally present in all kinds of fruit, and their concentrations are related to stage of the ripening of the fruit.

  15. Quality control for total evaporation technique by surface/thermal ionization mass spectrometer

    International Nuclear Information System (INIS)

    Kato, Seikou; Inoue, Sinichi; Yamaguchi, Katsuyuki; Tsutaki, Yasuhiro

    2007-01-01

    For the measurement of uranium and plutonium isotopic composition, the surface/thermal ionization mass spectrometry is widely used at the both nuclear facilities and safeguards verification laboratories. The progress of instrument specification makes higher sensitivity. The total evaporation technique is one of the latest measurement techniques by using this progress, in which all of uranium or plutonium on the filament would be evaporated by increasing the filament current. The accuracy and precision of this technique is normally checked by using the certified isotope reference materials measurement. But the fluctuation of ion beam is very different by each filament, depending on the chemical form of evaporation. So, it should be considered how to check the measurement quality of unknown samples which has no certified values. This presentation is focused on the monitoring of ion yields and pattern of isotope ratio fluctuation to attain the traceability between reference material and unknown sample as quality control approach of total evaporation technique. (author)

  16. Serum high molecular weight complex of adiponectin correlates better with glucose tolerance than total serum adiponectin in Indo-Asian males.

    Science.gov (United States)

    Fisher, F F M; Trujillo, M E; Hanif, W; Barnett, A H; McTernan, P G; Scherer, P E; Kumar, S

    2005-06-01

    It is well established that total systemic adiponectin is reduced in type 2 diabetic subjects. To date most studies have been concerned with the singular full-length protein or proteolytically cleaved globular domain. It is, however, apparent that the native protein circulates in serum as a lower molecular weight hexamer and as larger multimeric structures of high molecular weight (HMW). In this study we address the clinical significance of each form of the protein with respect to glucose tolerance. Serum was obtained from 34 Indo-Asian male subjects (BMI 26.5+/-3.1; age 52.15+/-10.14 years) who had undertaken a 2-h oral glucose tolerance test. An aliquot of serum was fractionated using velocity sedimentation followed by reducing SDS-PAGE. Western blots were probed for adiponectin, and HMW adiponectin as a percentage of total adiponectin (percentage of higher molecular weight adiponectin [S(A)] index) was calculated from densitometry readings. Total adiponectin was measured using ELISA; leptin, insulin and IL-6 were determined using ELISA. Analysis of the cohort demonstrated that total adiponectin (r = 0.625, p = 0.0001), fasting insulin (r = -0.354, p = 0.040) and age (r = 0.567, p = 0.0001) correlated with S(A). S(A) showed a tighter, inverse correlation with 2-h glucose levels (r = -0.58, p = 0.0003) than total adiponectin (r = -0.38, p = 0.0001). This study demonstrates the importance of the S(A) index as a better determinant of glucose intolerance than measurements of total adiponectin. Our findings suggest that HMW adiponectin is the active form of the protein.

  17. High-field NMR spectroscopy and FTICR mass spectrometry: powerful discovery tools for the molecular level characterization of marine dissolved organic matter

    Directory of Open Access Journals (Sweden)

    N. Hertkorn

    2013-03-01

    exceptional resolution and depicted resolved molecular signatures in excess of a certain minimum abundance. Classical methyl groups terminating aliphatic chains represented ~15% of total methyl in all samples investigated. A noticeable fraction of methyl (~2% was bound to olefinic carbon. Methyl ethers were abundant in surface marine SPE-DOM, and the chemical diversity of carbohydrates was larger than that of freshwater and soil DOM. In all samples, we identified sp2-hybridized carbon chemical environments with discrimination of isolated and conjugated olefins and α,β-unsaturated double bonds. Olefinic proton and carbon atoms were more abundant than aromatic ones; olefinic unsaturation in marine SPE-DOM will be more directly traceable to ultimate biogenic precursors than aromatic unsaturation. The abundance of furan, pyrrol and thiophene derivatives was marginal, whereas benzene derivatives, phenols and six-membered nitrogen heterocycles were prominent; a yet unassigned set of six-membered N-heterocycles with likely more than one single nitrogen occurred in all samples. Various key polycyclic aromatic hydrocarbon substructures suggested the presence of thermogenic organic matter at all water depths. Progressive NMR cross-peak attenuation from surface to deep marine SPE-DOM was particularly strong in COSY NMR spectra and indicated a continual disappearance of biosignatures as well as entropy gain from an ever increased molecular diversity. Nevertheless, a specific near-seafloor SPE-DOM signature of unsaturated molecules recognized in both NMR and Fourier transform ion cyclotron mass spectrometry (FTICR/MS possibly originated from sediment leaching. The conformity of key NMR and FTICR/MS signatures suggested the presence of a large set of identical molecules throughout the entire ocean column even though the investigated water masses belonged to different oceanic regimes and currents. FTICR/MS showed abundant CHO, CHNO, CHOS and CHNOS molecular series with slightly increasing

  18. Total β-decay energies and masses of tin, antimony and tellurium isotopes in the vicinity of 50132Sn82

    International Nuclear Information System (INIS)

    Lund, E.; Aleklett, K.; Rudstam, G.

    1977-01-01

    Experimental β-decay energies for short-lived isotopes of tin, antimony and tellurium are presented. Mass-separated sources were produced at the on-line isotope separator OSIRIS. By applying β-γ coincidence methods, total β-decay energies have been determined for the following nuclides: 127-131 Sn, 128 130 131 134 Sb and 134 135 Te. The atomic mass excess has been derived for these nuclei, and comparisons are made with mass formula predictions. (Auth.)

  19. Oligo-Alginate with Low Molecular Mass Improves Growth and Physiological Activity of Eucomis autumnalis under Salinity Stress

    Directory of Open Access Journals (Sweden)

    Piotr Salachna

    2018-04-01

    Full Text Available Biopolymers have become increasingly popular as biostimulators of plant growth. One of them, oligo-alginate, is a molecule that regulates plant biological processes and may be used in horticultural practice as a plant growth regulator. Biostimulators are mainly used to improve plant tolerance to abiotic stresses, including salinity. The aim of the study was to assess the effects of salinity and oligo-alginate of various molecular masses on the growth and physiological activity of Eucomis autumnalis. The species is an ornamental and medicinal plant that has been used for a long time in the traditional medicine of South Africa. The bulbs of E. autumnalis were coated using depolymerized sodium alginate of molecular mass 32,000; 42,000, and 64,000 g mol−1. All of these oligo-alginates fractions stimulated plant growth, and the effect was the strongest for the fraction of 32,000 g mol−1. This fraction was then selected for the second stage of the study, when plants were exposed to salt stress evoked by the presence of 100 mM NaCl. We found that the oligo-alginate coating mitigated the negative effects of salinity. Plants treated with the oligomer and watered with NaCl showed smaller reduction in the weight of the above-ground parts and bulbs, pigment content and antioxidant activity as compared with those not treated with the oligo-alginate. The study demonstrated for the first time that low molecular mass oligo-alginate may be used as plant biostimulator that limits negative effects of salinity in E. autumnalis.

  20. The Association between Total Protein and Vegetable Protein Intake and Low Muscle Mass among the Community-Dwelling Elderly Population in Northern Taiwan

    Directory of Open Access Journals (Sweden)

    Ru-Yi Huang

    2016-06-01

    Full Text Available Sarcopenia, highly linked with fall, frailty, and disease burden, is an emerging problem in aging society. Higher protein intake has been suggested to maintain nitrogen balance. Our objective was to investigate whether pre-sarcopenia status was associated with lower protein intake. A total of 327 community-dwelling elderly people were recruited for a cross-sectional study. We adopted the multivariate nutrient density model to identify associations between low muscle mass and dietary protein intake. The general linear regression models were applied to estimate skeletal muscle mass index across the quartiles of total protein and vegetable protein density. Participants with diets in the lowest quartile of total protein density (<13.2% were at a higher risk for low muscle mass (odds ratio (OR 3.03, 95% confidence interval (CI 1.37–6.72 than those with diets in the highest quartile (≥17.2%. Similarly, participants with diets in the lowest quartile of vegetable protein density (<5.8% were at a higher risk for low muscle mass (OR 2.34, 95% CI 1.14–4.83 than those with diets in the highest quartile (≥9.4%. Furthermore, the estimated skeletal muscle mass index increased significantly across the quartiles of total protein density (p = 0.023 and vegetable protein density (p = 0.025. Increasing daily intakes of total protein and vegetable protein densities appears to confer protection against pre-sarcopenia status.

  1. Solvent Composition-Dependent Signal-Reduction of Molecular Ions Generated from Aromatic Compounds in (+) Atmospheric Pressure Photo Ionization Mass Spectrometry.

    Science.gov (United States)

    Lee, Seulgidaun; Ahmed, Arif; Kim, Sunghwan

    2018-03-30

    The ionization process is essential for successful mass spectrometry (MS) analysis because of its influence on selectivity and sensitivity. In particular, certain solvents reduce the ionization of the analyte, thereby reducing the overall sensitivity in APPI. Since the sensitivity varies greatly depending on the solvents, a fundamental understanding of the mechanism is required. Standard solutions were analyzed by (+) Atmospheric pressure photo ionization (APPI) QExactive ion trap mass spectrometer (Thermo Scientific). Each solution was infused directly to the APPI source at a flow rate 100 μl/min and the APPI source temperature was 300 °C. Other operating mass spectrometric parameters were maintained under the same conditions. Quantum mechanical calculations were carried out using the Gaussian 09 suite program. Density functional theory was used to calculate the reaction enthalpies (∆H) of reaction between toluene and other solvents. The experimental and theoretical results showed good agreement. The abundances of analyte ions were well correlated with the calculated ∆H values. Therefore, the results strongly support the suggested signal reduction mechanism. In addition, linear correlations between the abundance of toluene and analyte molecular ions were observed, which also supports the suggested mechanism. A solvent composition-dependent signal reduction mechanism was suggested and evaluated for the (+) atmospheric pressure photo ionization (APPI) mass spectrometry analysis of poly-aromatic hydrocarbons (PAHs) generating mainly molecular ions. Overall, the evidence provided in this work suggests that reactions between solvent cluster(s) and toluene molecular ions are responsible for the observed signal reductions. This article is protected by copyright. All rights reserved.

  2. The Study of Prompt and Delayed Muon Induced Fission. I.Total kinetic energies and mass distributions

    NARCIS (Netherlands)

    David, P; Hartfiel, J.; Janszen, H.; Petitjean, C.; Reist, H.W.; Polikanov, S.M.; Konijn, J.; Laat, de C.T.A.M.; Taal, A.; Krogulski, T.; Johansson, T.; Tibell, G.; Achard van Enschut, d' J.F.M.

    1987-01-01

    Mass yield and total kinetic energy release (TKE) distributions of fragments from prompt and delayed muon induced fission, separately, have been measured for the isotopes235U,238U,237Np and242Pu. The distributions from prompt muon induced fission are compared with the corresponding distributions

  3. Determining total hemoglobin mass by means of {sup 13}CO breath analysis

    Energy Technology Data Exchange (ETDEWEB)

    Sowa, Marcus; Hering, Peter [Institut fuer Lasermedizin, Universitaetsklinikum Duesseldorf (Germany)

    2010-07-01

    The aim of our investigations is the development of a non-invasive method for the determination of the total hemoglobin mass in the human body by means of Cavity Leak-Out Spectroscopy (CALOS). The mentioned CALOS system utilizes a CO gas laser in the mid infrared region around 5{mu}m. This system allows isotopologue selective online measurements of {sup 13}CO with a sensitivity of 7 ppb.Hz{sup -1/2}. {sup 13}CO is a non radioactive isotopologue occurring in a ratio of about 1.1 % of the natural CO composition. CO is commonly known as a highly toxic gas but it is also endogenously produced during heme degradation. About 80 % of this CO is exhaled yielding to CO concentrations between 1 ppm to 4 ppm in healthy humans. Transportation of CO through the body is established by hemoglobin which has a high affinity towards CO. Because of this fact inhaled CO is taken up by the blood until equilibrium between the alveolar air and the blood is reached. By determining the exhaled CO concentrations before and after the inhalation of a certain amount of CO a measure for the t-Hb mass can be calculated. The enormous advantage of the isotopologue measurement is the very small amount of {sup 13}CO which can be used for harmless CO inhalation. All data necessary for calculating the t-Hb mass are obtained from breath measurements making this method non invasive.

  4. Search for substructure in anti pp total cross section in the 2200 MeV mass region

    International Nuclear Information System (INIS)

    Peaslee, D.C.; DeMarzo, C.; Guerriero, L.

    1975-01-01

    The anti pp total cross section is measured in an apparatus with a small target and high resolution beam in order to supplement previous work by looking for narrow structure that might be hidden in broad-mass bins. One could set limits on the partial widths of bosons coupling to the anti pp system. The product of an unknown production cross section and a partial width was determined. From the data the existence of resolution-sized structure above the smooth fit with the product of cross section and width greater than 7 MeV mb. It can be shown that a Breit--Wigner resonance of spin J coupled to the anti pp system in this region must have partial width GAMMA/sub anti pp/ less than 1.8/(2J + 1) MeV. Also it is found that the broad enhancement observed in the anti pp total cross section persists without modification in an observation with mass resolution six times that of previous work

  5. Total and Direct Correlation Function Integrals from Molecular Simulation of Binary Systems

    DEFF Research Database (Denmark)

    Wedberg, Nils Hejle Rasmus Ingemar; O’Connell, John P.; Peters, Günther H.J.

    2011-01-01

    The possibility for obtaining derivative properties for mixtures from integrals of spatial total and direct correlation functions obtained from molecular dynamics simulations is explored. Theoretically well-supported methods are examined to extend simulation radial distribution functions to long...... are consistent with an excess Helmholtz energy model fitted to available simulations. In addition, simulations of water/methanol and water/t-butanol mixtures have been carried out. The method yields results for partial molar volumes, activity coefficient derivatives, and individual correlation function integrals...... in reasonable agreement with smoothed experimental data. The proposed method for obtaining correlation function integrals is shown to perform at least as well as or better than two previously published approaches....

  6. Identification of intact high molecular weight glutenin subunits from the wheat proteome using combined liquid chromatography-electrospray ionization mass spectrometry.

    Directory of Open Access Journals (Sweden)

    Bert Lagrain

    Full Text Available The present paper describes a method for the identification of intact high molecular weight glutenin subunits (HMW-GS, the quality determining proteins from the wheat storage proteome. The method includes isolation of HMW-GS from wheat flour, further separation of HMW-GS by reversed-phase high-performance liquid chromatography (RP-HPLC, and their subsequent molecular identification with electrospray ionization mass spectrometry using a quadrupole-time-of-flight mass analyzer. For HMW-GS isolation, wheat proteins were reduced and extracted from flour with 50% 1-propanol containing 1% dithiothreitol. HMW-GS were then selectively precipitated from the protein mixture by adjusting the 1-propanol concentration to 60%. The composition of the precipitated proteins was first evaluated by sodium dodecyl sulfate-polyacrylamide gel electrophoresis with Coomassie staining and RP-HPLC with ultraviolet detection. Besides HMW-GS (≥65%, the isolated proteins mainly contained ω5-gliadins. Secondly, the isolated protein fraction was analyzed by liquid chromatography-mass spectrometry. Optimal chromatographic separation of HMW-GS from the other proteins in the isolated fraction was obtained when the mobile phase contained 0.1% trifluoroacetic acid as ion-pairing agent. Individual HMW-GS were then identified by determining their molecular masses from the high-resolution mass spectra and comparing these with theoretical masses calculated from amino acid sequences. Using formic acid instead of trifluoroacetic acid in the mobile phase increased protein peak intensities in the base peak mass chromatogram. This allowed the detection of even traces of other wheat proteins than HMW-GS in the isolated fraction, but the chromatographic separation was inferior with a major overlap between the elution ranges of HMW-GS and ω-gliadins. Overall, the described method allows a rapid assessment of wheat quality through the direct determination of the HMW-GS composition and

  7. Direct coupling of a dense (supercritical) gas chromatograph to a mass spectrometer using a supersonic molecular beam interface

    International Nuclear Information System (INIS)

    Randall, L.G.; Wahrhaftig, A.L.

    1981-01-01

    A detecting mass spectrometer has been successfully coupled to a dense gas (supercritical fluid) chromatograph to produce an instrument (DGC/MS) that may be an alternative to high performance liquid chromatograph/mass spectrometer instruments (HPLC/MS) and gas chromatograph/mass spectrometer instruments (GC/MS) for analysis of involatile and/or thermally labile compounds. The mobile phase in DGC is a gas held at temperatures above the critical temperature and at pressures sufficient to obtain nearly liquid-like densities. DGC combines advantages of GC and HPLC: rapid separations, moderate operating temperatures, and analysis of involatile compounds. An advantage unique to DGC is the solvent power dependence upon pressure. While several groups have studied DGC, its development has been limited by the lack of a sensitive and selective detector. Hence, work has been directed towards the design and construction of a DGC/MS resulting in a trial instrument capable of chromatographic pressures of at least 300 atm and temperatures from 10 0 to 60 0 C. The DGC/MS coupling has been accomplished by the use of a supersonic molecular beam interface. This application of molecular beam formation appears to be unique in its requirements of a large pressure ratio (approx.10 8 ), low flow rates, and low final pressures. The authors outline characteristics of supersonic jets and molecular beams pertinent to the design of such an instrument. The interface which uses pumping speeds of 2400 and 1200 l/s in the beam forming chambers is described in detail, while the other components: the detecting mass spectrometer, the dense gas supply, and the DGC: are briefly described. Preliminary work with this instrument has established the feasibility of DGC/MS as an analytical technique and further development is recommended

  8. Revisiting shape selectivity in liquid chromatography for polycyclic aromatic hydrocarbons (PAHs) - six-ring and seven-ring Cata-condensed PAH isomers of molecular mass 328 Da and 378 Da.

    Science.gov (United States)

    Oña-Ruales, Jorge O; Sander, Lane C; Wilson, Walter B; Wise, Stephen A

    2018-01-01

    The relationship of reversed-phase liquid chromatography (RPLC) retention on a polymeric C 18 stationary phase and the shape of polycyclic aromatic hydrocarbons (PAHs) was investigated for three-ring to seven-ring cata-condensed isomers. We report the first RPLC separation for six-ring and seven-ring cata-condensed PAH isomers. Correlations of LC retention and shape parameters (length-to-breath ratio, L/B and thickness, T) were investigated for 2 three-ring isomers (molecular mass 178 Da), 5 four-ring isomers (molecular mass 228 Da), 11 five-ring isomers (molecular mass 278 Da), 17 six-ring isomers (molecular mass 328 Da), and 20 seven-ring isomers (molecular mass 378 Da). Significant linear correlations were found for all isomer groups (r = 0.71 to 0.94). Nonplanarity of the PAH isomers was found to influence retention (i.e., nonplanar isomers eluting earlier than expected based on L/B) and linear correlations of retention vs. T for isomer groups containing nonplanar isomers were significant (r = 0.71 to 0.86). Graphical abstract.

  9. Atomistic simulation of damage production by atomic and molecular ion irradiation in GaN

    International Nuclear Information System (INIS)

    Ullah, M. W.; Kuronen, A.; Nordlund, K.; Djurabekova, F.; Karaseov, P. A.; Titov, A. I.

    2012-01-01

    We have studied defect production during single atomic and molecular ion irradiation having an energy of 50 eV/amu in GaN by molecular dynamics simulations. Enhanced defect recombination is found in GaN, in accordance with experimental data. Instantaneous damage shows non-linearity with different molecular projectile and increasing molecular mass. Number of instantaneous defects produced by the PF 4 molecule close to target surface is four times higher than that for PF 2 molecule and three times higher than that calculated as a sum of the damage produced by one P and four F ion irradiation (P+4×F). We explain this non-linearity by energy spike due to molecular effects. On the contrary, final damage created by PF 4 and PF 2 shows a linear pattern when the sample cools down. Total numbers of defects produced by Ag and PF 4 having similar atomic masses are comparable. However, defect-depth distributions produced by these species are quite different, also indicating molecular effect.

  10. Molecular formulae of marine and terrigenous dissolved organic matter detected by electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry

    Science.gov (United States)

    Koch, Boris P.; Witt, Matthias; Engbrodt, Ralph; Dittmar, Thorsten; Kattner, Gerhard

    2005-07-01

    The chemical structure of refractory marine dissolved organic matter (DOM) is still largely unknown. Electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR-MS) was used to resolve the complex mixtures of DOM and provide valuable information on elemental compositions on a molecular scale. We characterized and compared DOM from two sharply contrasting aquatic environments, algal-derived DOM from the Weddell Sea (Antarctica) and terrigenous DOM from pore water of a tropical mangrove area in northern Brazil. Several thousand molecular formulas in the mass range of 300-600 Da were identified and reproduced in element ratio plots. On the basis of molecular elemental composition and double-bond equivalents (DBE) we calculated an average composition for marine DOM. O/C ratios in the marine samples were lower (0.36 ± 0.01) than in the mangrove pore-water sample (0.42). A small proportion of chemical formulas with higher molecular mass in the marine samples were characterized by very low O/C and H/C ratios probably reflecting amphiphilic properties. The average number of unsaturations in the marine samples was surprisingly high (DBE = 9.9; mangrove pore water: DBE = 9.4) most likely due to a significant contribution of carbonyl carbon. There was no significant difference in elemental composition between surface and deep-water DOM in the Weddell Sea. Although there were some molecules with unique marine elemental composition, there was a conspicuous degree of similarity between the terrigenous and algal-derived end members. Approximately one third of the molecular formulas were present in all marine as well as in the mangrove samples. We infer that different forms of microbial degradation ultimately lead to similar structural features that are intrinsically refractory, independent of the source of the organic matter and the environmental conditions where degradation took place.

  11. Document authentication at molecular levels using desorption atmospheric pressure chemical ionization mass spectrometry imaging.

    Science.gov (United States)

    Li, Ming; Jia, Bin; Ding, Liying; Hong, Feng; Ouyang, Yongzhong; Chen, Rui; Zhou, Shumin; Chen, Huanwen; Fang, Xiang

    2013-09-01

    Molecular images of documents were obtained by sequentially scanning the surface of the document using desorption atmospheric pressure chemical ionization mass spectrometry (DAPCI-MS), which was operated in either a gasless, solvent-free or methanol vapor-assisted mode. The decay process of the ink used for handwriting was monitored by following the signal intensities recorded by DAPCI-MS. Handwritings made using four types of inks on four kinds of paper surfaces were tested. By studying the dynamic decay of the inks, DAPCI-MS imaging differentiated a 10-min old from two 4 h old samples. Non-destructive forensic analysis of forged signatures either handwritten or computer-assisted was achieved according to the difference of the contour in DAPCI images, which was attributed to the strength personalized by different writers. Distinction of the order of writing/stamping on documents and detection of illegal printings were accomplished with a spatial resolution of about 140 µm. A Matlab® written program was developed to facilitate the visualization of the similarity between signature images obtained by DAPCI-MS. The experimental results show that DAPCI-MS imaging provides rich information at the molecular level and thus can be used for the reliable document analysis in forensic applications. © 2013 The Authors. Journal of Mass Spectrometry published by John Wiley & Sons, Ltd.

  12. The molecular mass of dextran used to modify magnetite nanoparticles affects insulin amyloid aggregation

    International Nuclear Information System (INIS)

    Siposova, Katarina; Pospiskova, Kristyna; Bednarikova, Zuzana; Safarik, Ivo; Safarikova, Mirka; Kubovcikova, Martina; Kopcansky, Peter; Gazova, Zuzana

    2017-01-01

    Protein transformation from its soluble state into amyloid aggregates is associated with amyloid-related diseases. Amyloid deposits of insulin fibrils have been found in the sites of subcutaneous insulin application in patients with prolonged diabetes. Using atomic force microscopy and ThT fluorescence assay we have investigated the interference of insulin amyloid aggregation with superparamagnetic Fe 3 O 4 -based nanoparticles (SPIONs) coated with dextran (DEX); molecular mass of dextran was equal to 15–20, 40 or 70 kDa. The obtained data indicate that all three types of dextran coated nanoparticles (NP-FeDEXs) are able to inhibit insulin fibrillization and to destroy amyloid fibrils. The extent of anti-amyloid activities depends on the properties of NP-FeDEXs, mainly on the size of nanoparticles which is determined by molecular mass of dextran molecules. The most effective inhibiting activity was observed for the smallest nanoparticles coated with 15–20 kDa dextran. Contrary, the highest destroying activity was observed for the largest NP-FeDEX (70 kDa dextran). - Highlights: • Interference of dextran- magnetite nanoparticles with insulin amyloid aggregation. • Nanoparticles inhibited insulin fibrillization and depolymerized insulin amyloid fibrils. • Size of nanoparticles significantly influences their anti-amyloid activities. • The most effective inhibition of insulin amyloid fibrillization was detected for the smallest nanoparticles. • Contrary, DC 50 values decreased with increasing size of nanoparticles.

  13. The ATLAS3D project - XX. Mass-size and mass-σ distributions of early-type galaxies: bulge fraction drives kinematics, mass-to-light ratio, molecular gas fraction and stellar initial mass function

    Science.gov (United States)

    Cappellari, Michele; McDermid, Richard M.; Alatalo, Katherine; Blitz, Leo; Bois, Maxime; Bournaud, Frédéric; Bureau, M.; Crocker, Alison F.; Davies, Roger L.; Davis, Timothy A.; de Zeeuw, P. T.; Duc, Pierre-Alain; Emsellem, Eric; Khochfar, Sadegh; Krajnović, Davor; Kuntschner, Harald; Morganti, Raffaella; Naab, Thorsten; Oosterloo, Tom; Sarzi, Marc; Scott, Nicholas; Serra, Paolo; Weijmans, Anne-Marie; Young, Lisa M.

    2013-07-01

    In the companion Paper XV of this series, we derive accurate total mass-to-light ratios (M/L)_JAM≈ (M/L)({r}= {R_e}) within a sphere of radius r= {R_e} centred on the galaxy, as well as stellar (M/L)stars (with the dark matter removed) for the volume-limited and nearly mass-selected (stellar mass M_star ≳ 6× 10^9 { M_{⊙}}) ATLAS3D sample of 260 early-type galaxies (ETGs, ellipticals Es and lenticulars S0s). Here, we use those parameters to study the two orthogonal projections ({M_JAM}, {σ _e}) and ({M_JAM}, {R_e^maj}) of the thin Mass Plane (MP) ({M_JAM}, {σ _e}, {R_e^maj}) which describes the distribution of the galaxy population, where {M_JAM}≡ L× (M/L)_JAM≈ M_star. The distribution of galaxy properties on both projections of the MP is characterized by: (i) the same zone of exclusion (ZOE), which can be transformed from one projection to the other using the scalar virial equation. The ZOE is roughly described by two power laws, joined by a break at a characteristic mass {M_JAM}≈ 3× 10^{10} { M_{⊙}}, which corresponds to the minimum Re and maximum stellar density. This results in a break in the mean {M_JAM}-{σ _e} relation with trends {M_JAM}∝ σ _e^{2.3} and {M_JAM}∝ σ _e^{4.7} at small and large σe, respectively; (ii) a characteristic mass {M_JAM}≈ 2× 10^{11} { M_{⊙}} which separates a population dominated by flat fast rotator with discs and spiral galaxies at lower masses, from one dominated by quite round slow rotators at larger masses; (iii) below that mass the distribution of ETGs' properties on the two projections of the MP tends to be constant along lines of roughly constant σe, or equivalently along lines with {R_e^maj}∝ {M_JAM}, respectively (or even better parallel to the ZOE: {R_e^maj}∝ M_JAM^{0.75}); (iv) it forms a continuous and parallel sequence with the distribution of spiral galaxies; (v) at even lower masses, the distribution of fast-rotator ETGs and late spirals naturally extends to that of dwarf ETGs (Sph

  14. Limit on the anti nu/sub e/ mass in free molecular tritium beta decay

    International Nuclear Information System (INIS)

    Bowles, T.J.; Wilkerson, J.F.; Browne, J.C.; Maley, M.P.; Robertson, R.G.H.; Knapp, D.A.; Helffrich, J.A.

    1986-01-01

    The question of a nonzero neutrino mass has received considerable attention since the claims of Lyubimov et al in 1980 were published which showed evidence for an electron antineutrino mass between 14 and 46 eV, with a best fit value of 35 eV. However, there are still considerable concerns about possible systematic problems in thier experiment. Many of these concerns revolve around the use of a tritiated valine source, in which the energy given up in final state excitations of the molecule following the veta decay of one of the tritium atoms is comparable to the size of the neutrino mass observed. The effect of these final state effects is difficult to calculate in a molecule as complex as valine. In addition, ionization energy loss and backscattering of the betas in traversing the solid source are appreciable and must be very accurately accounted for. These concerns have led us to carry out an experiment using free molecular tritium as the source material. The final state effects have been accurately calculated for the tritium molecule and the uncertainties in these calculations cannot generate a spurious neutrino mass greater than 1 eV. in addition, the energy loss in the source is small because the source consists of tritium only and there is no backscattering

  15. A new instrument of VUV laser desorption/ionization mass spectrometry imaging with micrometer spatial resolution and low level of molecular fragmentation.

    Science.gov (United States)

    Wang, Jia; Liu, Feng; Mo, Yuxiang; Wang, Zhaoying; Zhang, Sichun; Zhang, Xinrong

    2017-11-01

    Mass spectrometry imaging (MSI) has important applications in material research, biology, and medicine. The MSI method based on UV laser desorption/ionization (UVLDI) can obtain images of intact samples, but has a high level of molecular fragmentation. In this work, we report a new MSI instrument that uses a VUV laser (125.3 nm) as a desorption/ionization source to exploit its advantages of high single photon energy and small focus size. The new instrument was tested by the mass spectra of Nile red and FGB (Fibrinogen beta chain) samples and mass spectrometric images of a fly brain section. For the tested samples, the VUVDI method offers lower levels of molecular fragmentations and higher sensitivities than those of the UVLDI method and second ion mass spectrometry imaging method using a Bi 3 + beam. The ablation crater produced by the focused VUV laser on a quartz plate has an area of 10 μm 2 . The VUV laser is prepared based on the four-wave mixing method using three collimated laser beams and a heated Hg cell.

  16. A new instrument of VUV laser desorption/ionization mass spectrometry imaging with micrometer spatial resolution and low level of molecular fragmentation

    Science.gov (United States)

    Wang, Jia; Liu, Feng; Mo, Yuxiang; Wang, Zhaoying; Zhang, Sichun; Zhang, Xinrong

    2017-11-01

    Mass spectrometry imaging (MSI) has important applications in material research, biology, and medicine. The MSI method based on UV laser desorption/ionization (UVLDI) can obtain images of intact samples, but has a high level of molecular fragmentation. In this work, we report a new MSI instrument that uses a VUV laser (125.3 nm) as a desorption/ionization source to exploit its advantages of high single photon energy and small focus size. The new instrument was tested by the mass spectra of Nile red and FGB (Fibrinogen beta chain) samples and mass spectrometric images of a fly brain section. For the tested samples, the VUVDI method offers lower levels of molecular fragmentations and higher sensitivities than those of the UVLDI method and second ion mass spectrometry imaging method using a Bi3+ beam. The ablation crater produced by the focused VUV laser on a quartz plate has an area of 10 μm2. The VUV laser is prepared based on the four-wave mixing method using three collimated laser beams and a heated Hg cell.

  17. Use of a free-jet expansion, molecular beam mass spectrometer to understand processes involving volatile corrosion products

    International Nuclear Information System (INIS)

    Jacobson, N.S.

    1997-01-01

    Many high-temperature corrosion processes generate volatile products in addition to condensed phase products. Examples of these volatile products are chlorides, oxychlorides, and certain oxides and hydroxyl species. One of the best techniques to identify high temperature vapor molecules is mass spectrometry. Most mass spectrometers operate in high vacuum and are generally used to examine processes ocurring at greatly reduced pressures. However, a free-jet expansion, molecular beam mass spectrometer system allows direct sampling of volatile corrosion products. This instrument is described. Several examples from our studies on chlorination/oxidation of metals and ceramics are discussed. In addition, reactions of Cr 2 O 3 , SiO 2 , and Al 2 O 3 with water vapor, which produce volatile hydroxyl species are discussed. (orig.)

  18. A totally automated data acquisition/reduction system for routine treatment of mass spectroscopic data by factor analysis

    International Nuclear Information System (INIS)

    Tway, P.C.; Love, L.J.C.; Woodruff, H.B.

    1980-01-01

    Target transformation factor analysis is applied to typical data from gas chromatography-mass spectrometry and solid-probe mass spectrometry to determine rapidly the number of components in unresolved or partially resolved peaks. This technique allows the detection of hidden impurities which often make interpretation or quantification impossible. The error theory of Malinowski is used to assess the reliability of the results. The totally automated system uses a commercially available g.c.-m.s. data system interfaced to the large computer, and the number of components under a peak can be determined routinely and rapidly. (Auth.)

  19. Comparison of nodal staging with lean body mass based and with total body weight based in lung cancer

    International Nuclear Information System (INIS)

    Lee, H. Y.; Chung, J. K.; Kang, W. J.; So, Y.; Lee, D. S.; Lee, M. C.

    2004-01-01

    The standardized uptake (SUV) is semiquantitative evaluation parameter in positron emission tomography (PET). But there is no consensus about the application or process of SUV measurement. In this study, we used measured lean body mass (LBM) and total weight for application in SUV measurement. Also we compared the each nodal staging with SUV between measured LBM, and total weight, in non small cell lung cancer (NSCLC). Total 21 patients with lung cancer were enrolled (M:F=17:4, age 45[+-]8 years). PET-CT was done before operation with Gemini (Philips, Milpitas, U.S.). Each image was reconstructed twice with measured weight and lean body mass. Maximum SUVs of 103 dissected lymph nodes were measured and compared with histological result. For the deciding on the cut off value, receiver operating characteristic (ROC) analysis was done. 14 lymph nodes in the 103 dissected lymph nodes were metastatic lesions. From the ROC analysis, the cut off value of SUV was 1.7 with measured LBM and 2.3 with total weight. With measured LBM, Sensitivity and specificity were 92.5%. 78.2% and area under curve was 0.881. With total weight, sensitivity and specificity was 92.5% and 77%, Area under curve was 0.859. The normalization of SUV could be done with measured LBM. With the normalization of SUV with LBM, the nodal staging of NSCLC using SUV could be more accurate than using total weight in the reconstruction and measurement of SUV for lymph node lesions

  20. Determination of average molecular weights on organic reactor coolants. I.- Freezing-point depression method for benzene solutions

    International Nuclear Information System (INIS)

    Carreira, M.

    1965-01-01

    As a working method for determination of changes in molecular mass that may occur by irradiation (pyrolytic-radiolytic decomposition) of polyphenyl reactor coolants, a cryoscopic technique has been developed which associated the basic simplicity of Beckman's method with some experimental refinements taken out of the equilibrium methods. A total of 18 runs were made on samples of napthalene, biphenyl, and the commercial mixtures OM-2 (Progil) and Santowax-R (Monsanto), with an average deviation from the theoretical molecular mass of 0.6%. (Author) 7 refs

  1. Petroleomics by electrospray ionization FT-ICR mass spectrometry coupled to partial least squares with variable selection methods: prediction of the total acid number of crude oils.

    Science.gov (United States)

    Terra, Luciana A; Filgueiras, Paulo R; Tose, Lílian V; Romão, Wanderson; de Souza, Douglas D; de Castro, Eustáquio V R; de Oliveira, Mirela S L; Dias, Júlio C M; Poppi, Ronei J

    2014-10-07

    Negative-ion mode electrospray ionization, ESI(-), with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) was coupled to a Partial Least Squares (PLS) regression and variable selection methods to estimate the total acid number (TAN) of Brazilian crude oil samples. Generally, ESI(-)-FT-ICR mass spectra present a power of resolution of ca. 500,000 and a mass accuracy less than 1 ppm, producing a data matrix containing over 5700 variables per sample. These variables correspond to heteroatom-containing species detected as deprotonated molecules, [M - H](-) ions, which are identified primarily as naphthenic acids, phenols and carbazole analog species. The TAN values for all samples ranged from 0.06 to 3.61 mg of KOH g(-1). To facilitate the spectral interpretation, three methods of variable selection were studied: variable importance in the projection (VIP), interval partial least squares (iPLS) and elimination of uninformative variables (UVE). The UVE method seems to be more appropriate for selecting important variables, reducing the dimension of the variables to 183 and producing a root mean square error of prediction of 0.32 mg of KOH g(-1). By reducing the size of the data, it was possible to relate the selected variables with their corresponding molecular formulas, thus identifying the main chemical species responsible for the TAN values.

  2. Increased body mass index is a predisposition for treatment by total hip replacement

    DEFF Research Database (Denmark)

    Jacobsen, Steffen; Sonne-Holm, Stig

    2005-01-01

    We investigated the radiological and epidemiological data of 4,151 subjects followed up from 1976 to 2003 to determine individual risk factors for hip osteoarthritis (OA), hip pain and/or treatment by total hip replacement (THR). Pelvic radiographs recorded in 1992 were assessed for evidence of hip......-joint degeneration and dysplasia. Sequential body mass index (BMI) measurements from 1976 to 1992, age, exposure to daily lifting and hip dysplasia were entered into logistic regression analyses. The prevalence of hip dysplasia ranged from 5.4% to 12.8% depending on the radiographical index used. Radiological hip OA...

  3. Molecular analysis of sulphur-rich brown coals by flash pyrolysis-gas chromatography-mass spectrometry: The type III-S kerogen

    NARCIS (Netherlands)

    Sinninghe Damsté, J.S.; Las Heras, F.X.C. de; Leeuw, J.W. de

    1992-01-01

    The molecular composition of five brown coals from three different basins (Maestrazgo, Mequinenza and Rubielos) in Spain was investigated by flash pyrolysis-gas chromatography and flash pyrolysis-gas chromatography-mass spectrometry. In these techniques, the macromolecular material is thermally

  4. LILBID-mass spectrometry of the mitochondrial preprotein translocase TOM

    International Nuclear Information System (INIS)

    Mager, Frauke; Lintzel, Julia; Nussberger, Stephan; Sokolova, Lucie; Brutschy, Bernhard

    2010-01-01

    In the present work we applied a novel mass spectrometry method termed laser-induced liquid bead ion desorption mass spectrometry (LILBID-MS) to the outer mitochondrial membrane protein translocon TOM to analyze its subunit composition and stoichiometry. With TOM core complex, purified at high pH, we demonstrate that a TOM core complex of Neurospora crassa is composed of at least two Tom40 and Tom22 molecules, respectively, and more than five small Tom subunits between 5.5 and 6.4 kDa. We show that the multiprotein complex has a total molecular mass higher than 170 depending on the number of Tom5, Tom6 and Tom7 molecules bound.

  5. LILBID-mass spectrometry of the mitochondrial preprotein translocase TOM

    Science.gov (United States)

    Mager, Frauke; Sokolova, Lucie; Lintzel, Julia; Brutschy, Bernhard; Nussberger, Stephan

    2010-11-01

    In the present work we applied a novel mass spectrometry method termed laser-induced liquid bead ion desorption mass spectrometry (LILBID-MS) to the outer mitochondrial membrane protein translocon TOM to analyze its subunit composition and stoichiometry. With TOM core complex, purified at high pH, we demonstrate that a TOM core complex of Neurospora crassa is composed of at least two Tom40 and Tom22 molecules, respectively, and more than five small Tom subunits between 5.5 and 6.4 kDa. We show that the multiprotein complex has a total molecular mass higher than 170 depending on the number of Tom5, Tom6 and Tom7 molecules bound.

  6. Molecular clouds without detectable CO

    International Nuclear Information System (INIS)

    Blitz, L.; Bazell, D.; Desert, F.X.

    1990-01-01

    The clouds identified by Desert, Bazell, and Boulanger (DBB clouds) in their search for high-latitude molecular clouds were observed in the CO (J = 1-0) line, but only 13 percent of the sample was detected. The remaining 87 percent are diffuse molecular clouds with CO abundances of about 10 to the -6th, a typical value for diffuse clouds. This hypothesis is shown to be consistent with Copernicus data. The DBB clouds are shown to be an essentially complete catalog of diffuse molecular clouds in the solar vicinity. The total molecular surface density in the vicinity of the sun is then only about 20 percent greater than the 1.3 solar masses/sq pc determined by Dame et al. (1987). Analysis of the CO detections indicates that there is a sharp threshold in extinction of 0.25 mag before CO is detectable and is derived from the IRAS I(100) micron threshold of 4 MJy/sr. This threshold is presumably where the CO abundance exhibits a sharp increase 18 refs

  7. Do protostellar fountains shape the regional core mass function?

    International Nuclear Information System (INIS)

    Li Jin-Zeng; Huang Ya-Fang; Carlos Mallamaci Claudio; César Podestà Ricardo; Actis Vicente Eloy; Maria Pacheco Ana

    2013-01-01

    The emerging massive binary system associated with AFGL 961 signifies the latest generation of massive star and cluster formation in the Rosette Molecular Complex. We present the detection of a compact cluster of dusty cores toward the AFGL 961 region based on continuum imaging at 1.3 mm by the Submillimeter Array. The binary components of AFGL 961 are associated with the most intensive millimeter emission cores or envelopes, confirming that they are indeed in an early stage of evolution. The other massive cores, however, are found to congregate in the close vicinity of the central high-mass protostellar binary. They have no apparent infrared counterparts and are, in particular, well aligned transverse to the bipolar molecular outflows originating from AFGL 961. This provides evidence for a likely triggered origin of the massive cores. All 40 individual cores with masses ranging between 0.6 and 15 Msun were detected above a 3 σ level of 3.6 mJy beam −1 (or 0.4 Msun), based on which we derive a total core mass of 107 Msun in the AFGL 961 region. As compared to the stellar initial mass function, a shallow slope of 1.8 is, however, derived from the best fit to the mass spectrum of the millimeter cores with a prestellar and/or protostellar origin. The flatter core mass distribution in the AFGL 961 region is attributed here to dynamic perturbations from the massive molecular outflows that originated from the massive protostellar binary, which may have altered the otherwise more quiescent conditions of core or star formation, enhanced the formation of more massive cores and, as a result, influenced the core mass distribution in its close vicinity.

  8. Mass spectrometry-based serum proteome pattern analysis in molecular diagnostics of early stage breast cancer

    Directory of Open Access Journals (Sweden)

    Stobiecki Maciej

    2009-07-01

    Full Text Available Abstract Background Mass spectrometric analysis of the blood proteome is an emerging method of clinical proteomics. The approach exploiting multi-protein/peptide sets (fingerprints detected by mass spectrometry that reflect overall features of a specimen's proteome, termed proteome pattern analysis, have been already shown in several studies to have applicability in cancer diagnostics. We aimed to identify serum proteome patterns specific for early stage breast cancer patients using MALDI-ToF mass spectrometry. Methods Blood samples were collected before the start of therapy in a group of 92 patients diagnosed at stages I and II of the disease, and in a group of age-matched healthy controls (104 women. Serum specimens were purified and the low-molecular-weight proteome fraction was examined using MALDI-ToF mass spectrometry after removal of albumin and other high-molecular-weight serum proteins. Protein ions registered in a mass range between 2,000 and 10,000 Da were analyzed using a new bioinformatic tool created in our group, which included modeling spectra as a sum of Gaussian bell-shaped curves. Results We have identified features of serum proteome patterns that were significantly different between blood samples of healthy individuals and early stage breast cancer patients. The classifier built of three spectral components that differentiated controls and cancer patients had 83% sensitivity and 85% specificity. Spectral components (i.e., protein ions that were the most frequent in such classifiers had approximate m/z values of 2303, 2866 and 3579 Da (a biomarker built from these three components showed 88% sensitivity and 78% specificity. Of note, we did not find a significant correlation between features of serum proteome patterns and established prognostic or predictive factors like tumor size, nodal involvement, histopathological grade, estrogen and progesterone receptor expression. In addition, we observed a significantly (p = 0

  9. Quantification of total hexose on dry blood spot by tandem mass spectrometry.

    Science.gov (United States)

    Gong, Zhenhua; Tian, Guoli; Huang, Qiwei; Wang, Yanmin; Ge, Qingwei

    2012-12-01

    Because hypoglycemia and hyperglycemia are harmful and not always associated with overt clinical signs, it is necessary to have methods available to screen for glucose levels to detect hypoglycemia and diabetes as early as possible. A new method for such screening and the clinical determination of blood total hexose on a dry blood spot (DBS) using tandem mass spectrometry (MS/MS) was developed. The serum glucose controls and blood were prepared as DBS and then extracted into a methanol solution containing isotope-labeled internal standards. The methanolic extraction was subjected to HPLC, followed by MS/MS in positive ion mode. Multiple-reaction monitoring of m/z 203.1→23 was used to detect hexose, and m/z 209.0→23 was used for 13C6-D-glucose. The recoveries of blood glucose by MS/MS were 90%-102% with an R(2) value of 0.999 after linear regression (pblood total hexose in neonates aged 3-7 days (6.41±1.46 mmol/L) was lower than that in neonates aged 8-30 days (6.66±1.38 mmol/L), and it was lower in neonates than in children aged 1-72 months (7.19±1.87 mmol/L). Quantification of total hexose on a dry blood spot by MS/MS is accurate, reliable and feasible for screening and clinical tests. Copyright © 2012 The Canadian Society of Clinical Chemists. Published by Elsevier Inc. All rights reserved.

  10. MASS MEASUREMENTS IN PROTOPLANETARY DISKS FROM HYDROGEN DEUTERIDE

    Energy Technology Data Exchange (ETDEWEB)

    McClure, M. K. [Karl-Schwarzschild-Straße 2, D-85748 Garching bei München (Germany); Bergin, E. A.; Cleeves, L. I., E-mail: mmcclure@eso.org, E-mail: ebergin@umich.edu, E-mail: ilse.cleeves@cfa.harvard.edu [Department of Astronomy, The University of Michigan, 500 Church St., 830 Dennison Bldg., Ann Arbor, MI 48109 (United States); and others

    2016-11-10

    The total gas mass of a protoplanetary disk is a fundamental, but poorly determined, quantity. A new technique has been demonstrated to assess directly the bulk molecular gas reservoir of molecular hydrogen using the HD J = 1–0 line at 112 μ m. In this work we present a Herschel Space Observatory {sup 10} survey of six additional T Tauri disks in the HD line. Line emission is detected at >3 σ significance in two cases: DM Tau and GM Aur. For the other four disks, we establish upper limits to the line flux. Using detailed disk structure and ray-tracing models, we calculate the temperature structure and dust mass from modeling the observed spectral energy distributions, and we include the effect of UV gas heating to determine the amount of gas required to fit the HD line. The ranges of gas masses are 1.0–4.7 × 10{sup -2} for DM Tau and 2.5–20.4 × 10{sup -2} for GM Aur. These values are larger than those found using CO for GM Aur, while the CO-derived gas mass for DM Tau is consistent with the lower end of our mass range. This suggests a CO chemical depletion from the gas phase of up to a factor of five for DM Tau and up to two orders of magnitude for GM Aur. We discuss how future analysis can narrow the mass ranges further.

  11. The molecular mass of dextran used to modify magnetite nanoparticles affects insulin amyloid aggregation

    Energy Technology Data Exchange (ETDEWEB)

    Siposova, Katarina [Department of Biophysics, Institute of Experimental Physics, Slovak Academy of Sciences, Kosice (Slovakia); Pospiskova, Kristyna [Regional Centre of Advanced Technologies and Materials, Palacky University, Olomouc (Czech Republic); Bednarikova, Zuzana [Department of Biophysics, Institute of Experimental Physics, Slovak Academy of Sciences, Kosice (Slovakia); Department of Biochemistry, Faculty of Science, Safarik University, Kosice (Slovakia); Safarik, Ivo [Regional Centre of Advanced Technologies and Materials, Palacky University, Olomouc (Czech Republic); Department of Nanobiotechnology, Biology Centre, ISB, CAS, Ceske Budejovice (Czech Republic); Safarikova, Mirka [Department of Nanobiotechnology, Biology Centre, ISB, CAS, Ceske Budejovice (Czech Republic); Kubovcikova, Martina; Kopcansky, Peter [Department of Magnetism, Institute of Experimental Physics, Slovak Academy of Sciences, Kosice (Slovakia); Gazova, Zuzana, E-mail: gazova@saske.sk [Department of Biophysics, Institute of Experimental Physics, Slovak Academy of Sciences, Kosice (Slovakia)

    2017-04-01

    Protein transformation from its soluble state into amyloid aggregates is associated with amyloid-related diseases. Amyloid deposits of insulin fibrils have been found in the sites of subcutaneous insulin application in patients with prolonged diabetes. Using atomic force microscopy and ThT fluorescence assay we have investigated the interference of insulin amyloid aggregation with superparamagnetic Fe{sub 3}O{sub 4}-based nanoparticles (SPIONs) coated with dextran (DEX); molecular mass of dextran was equal to 15–20, 40 or 70 kDa. The obtained data indicate that all three types of dextran coated nanoparticles (NP-FeDEXs) are able to inhibit insulin fibrillization and to destroy amyloid fibrils. The extent of anti-amyloid activities depends on the properties of NP-FeDEXs, mainly on the size of nanoparticles which is determined by molecular mass of dextran molecules. The most effective inhibiting activity was observed for the smallest nanoparticles coated with 15–20 kDa dextran. Contrary, the highest destroying activity was observed for the largest NP-FeDEX (70 kDa dextran). - Highlights: • Interference of dextran- magnetite nanoparticles with insulin amyloid aggregation. • Nanoparticles inhibited insulin fibrillization and depolymerized insulin amyloid fibrils. • Size of nanoparticles significantly influences their anti-amyloid activities. • The most effective inhibition of insulin amyloid fibrillization was detected for the smallest nanoparticles. • Contrary, DC{sub 50} values decreased with increasing size of nanoparticles.

  12. Low-mass molecular dynamics simulation: A simple and generic technique to enhance configurational sampling

    Energy Technology Data Exchange (ETDEWEB)

    Pang, Yuan-Ping, E-mail: pang@mayo.edu

    2014-09-26

    Highlights: • Reducing atomic masses by 10-fold vastly improves sampling in MD simulations. • CLN025 folded in 4 of 10 × 0.5-μs MD simulations when masses were reduced by 10-fold. • CLN025 folded as early as 96.2 ns in 1 of the 4 simulations that captured folding. • CLN025 did not fold in 10 × 0.5-μs MD simulations when standard masses were used. • Low-mass MD simulation is a simple and generic sampling enhancement technique. - Abstract: CLN025 is one of the smallest fast-folding proteins. Until now it has not been reported that CLN025 can autonomously fold to its native conformation in a classical, all-atom, and isothermal–isobaric molecular dynamics (MD) simulation. This article reports the autonomous and repeated folding of CLN025 from a fully extended backbone conformation to its native conformation in explicit solvent in multiple 500-ns MD simulations at 277 K and 1 atm with the first folding event occurring as early as 66.1 ns. These simulations were accomplished by using AMBER forcefield derivatives with atomic masses reduced by 10-fold on Apple Mac Pros. By contrast, no folding event was observed when the simulations were repeated using the original AMBER forcefields of FF12SB and FF14SB. The results demonstrate that low-mass MD simulation is a simple and generic technique to enhance configurational sampling. This technique may propel autonomous folding of a wide range of miniature proteins in classical, all-atom, and isothermal–isobaric MD simulations performed on commodity computers—an important step forward in quantitative biology.

  13. Molecular Ionization-Desorption Analysis Source (MIDAS) for Mass Spectrometry: Thin-Layer Chromatography

    Science.gov (United States)

    Winter, Gregory T.; Wilhide, Joshua A.; LaCourse, William R.

    2016-02-01

    Molecular ionization-desorption analysis source (MIDAS), which is a desorption atmospheric pressure chemical ionization (DAPCI) type source, for mass spectrometry has been developed as a multi-functional platform for the direct sampling of surfaces. In this article, its utility for the analysis of thin-layer chromatography (TLC) plates is highlighted. Amino acids, which are difficult to visualize without staining reagents or charring, were detected and identified directly from a TLC plate. To demonstrate the full potential of MIDAS, all active ingredients from an analgesic tablet, separated on a TLC plate, were successfully detected using both positive and negative ion modes. The identity of each of the compounds was confirmed from their mass spectra and compared against standards. Post separation, the chemical signal (blue permanent marker) as reference marks placed at the origin and solvent front were used to calculate retention factor (Rf) values from the resulting ion chromatogram. The quantitative capabilities of the device were exhibited by scanning caffeine spots on a TLC plate of increasing sample amount. A linear curve based on peak are, R2 = 0.994, was generated for seven spots ranging from 50 to 1000 ng of caffeine per spot.

  14. Comprehensive speciation of low-molecular weight selenium metabolites in mustard seeds using HPLC-electrospray linear trap/Orbitrap tandem mass spectrometry.

    Science.gov (United States)

    Ouerdane, Laurent; Aureli, Federica; Flis, Paulina; Bierla, Katarzyna; Preud'homme, Hugues; Cubadda, Francesco; Szpunar, Joanna

    2013-09-01

    An analytical methodology based on high-resolution high mass accuracy electrospray ionization (ESI) tandem MS assisted by Se-specific detection using inductively coupled plasma mass spectrometry (ICP MS) was developed for speciation of selenium (Se) in seeds of black mustard (Brassica nigra) grown on Se-rich soil. Size-exclusion LC-ICP MS allowed the determination of the Se distribution according to the molecular mass and the control of the species stability during extraction. The optimization of hydrophilic interaction of LC and cation-exchange HPLC resulted in analytical conditions making it possible to detect and characterize over 30 Se species using ESI MS, including a number of minor (<0.5%) metabolites. Selenoglucosinolates were found to be the most important class of species accounting for at least 15% of the total Se present and over 50% of all the metabolites. They were found particularly unstable during aqueous extraction leading to the loss of Se by volatilization as methylselenonitriles and methylselenoisothiocyanates identified using gas chromatography (GC) with the parallel ICP MS and atmospheric pressure chemical ionization (APCI) MS/MS detection. However, selenoglucosinolates could be efficiently recovered by extraction with 70% methanol. Other classes of identified species included selenoamino acids, selenosugars, selenosinapine and selenourea derivatives. The three types of reactions leading to the formation of selenometabolites were: the Se-S substitution in the metabolic pathway, oxidative reactions of -SeH groups with endogenous biomolecules, and chemical reactions, e.g., esterification, of Se-containing molecules and other biomolecules through functional groups not involving Se.

  15. Investigation of natural phosphatidylcholine sources: separation and identification by liquid chromatography-electrospray ionization-tandem mass spectrometry (LC-ESI-MS2) of molecular species.

    Science.gov (United States)

    Le Grandois, Julie; Marchioni, Eric; Zhao, Minjie; Giuffrida, Francesca; Ennahar, Saïd; Bindler, Françoise

    2009-07-22

    This study is a contribution to the exploration of natural phospholipid (PL) sources rich in long-chain polyunsaturated fatty acids (LC-PUFAs) with nutritional interest. Phosphatidylcholines (PCs) were purified from total lipid extracts of different food matrices, and their molecular species were separated and identified by liquid chromatography-electrospray ionization-tandem mass spectrometry (LC-ESI-MS(2)). Fragmentation of lithiated adducts allowed for the identification of fatty acids linked to the glycerol backbone. Soy PC was particularly rich in species containing essential fatty acids, such as (18:2-18:2)PC (34.0%), (16:0-18:2)PC (20.8%), and (18:1-18:2)PC (16.3%). PC from animal sources (ox liver and egg yolk) contained major molecular species, such as (16:0-18:2)PC, (16:0-18:1)PC, (18:0-18:2)PC, or (18:0-18:1)PC. Finally, marine source (krill oil), which was particularly rich in (16:0-20:5)PC and (16:0-22:6)PC, appeared to be an interesting potential source for food supplementation with LC-PUFA-PLs, particularly eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA).

  16. Technical Note: Molecular characterization of aerosol-derived water soluble organic carbon using ultrahigh resolution electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry

    Directory of Open Access Journals (Sweden)

    R. M. Dickhut

    2008-09-01

    Full Text Available Despite the acknowledged relevance of aerosol-derived water-soluble organic carbon (WSOC to climate and biogeochemical cycling, characterization of aerosol WSOC has been limited. Electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS was utilized in this study to provide detailed molecular level characterization of the high molecular weight (HMW; m/z>223 component of aerosol-derived WSOC collected from rural sites in Virginia and New York, USA. More than 3000 peaks were detected by ESI FT-ICR MS within a m/z range of 223–600 for each sample. Approximately 86% (Virginia and 78% (New York of these peaks were assigned molecular formulas using only carbon (C, hydrogen (H, oxygen (O, nitrogen (N, and sulfur (S as elemental constituents. H/C and O/C molar ratios were plotted on van Krevelen diagrams and indicated a strong contribution of lignin-like and lipid-like compounds to the aerosol-derived WSOC samples. Approximately 1–4% of the peaks in the aerosol-derived WSOC mass spectra were classified as black carbon (BC on the basis of double bond equivalents calculated from the assigned molecular formulas. In addition, several high-magnitude peaks in the mass spectra of samples from both sites corresponded to molecular formulas proposed in previous secondary organic aerosol (SOA laboratory investigations indicating that SOAs are important constituents of the WSOC. Overall, ESI FT-ICR MS provides a level of resolution adequate for detailed compositional and source information of the HMW constituents of aerosol-derived WSOC.

  17. Method for the elucidation of the elemental composition of low molecular mass chemicals using exact masses of product ions and neutral losses: application to environmental chemicals measured by liquid chromatography with hybrid quadrupole/time-of-flight mass spectrometry.

    Science.gov (United States)

    Suzuki, Shigeru; Ishii, Tetsuko; Yasuhara, Akio; Sakai, Shinichi

    2005-01-01

    A method for elucidating the elemental compositions of low molecular weight chemicals, based primarily on mass measurements made using liquid chromatography (LC) with time-of-flight mass spectrometry (TOFMS) and quadrupole/time-of-flight mass spectrometry (LC/QTOFMS), was developed and tested for 113 chemicals of environmental interest with molecular masses up to approximately 400 Da. As the algorithm incorporating the method is not affected by differences in the instrument used, or by the ionization method and other ionization conditions, the method is useful not only for LC/TOFMS, but also for all kinds of mass spectra measured with higher accuracy and precision (uncertainties of a few mDa) employing all ionization methods and on-line separation techniques. The method involves calculating candidate compositions for intact ionized molecules (ionized forms of the sample molecule that have lost or gained no more than a proton, i.e., [M+H](+) or [M-H](-)) as well as for fragment ions and corresponding neutral losses, and eliminating those atomic compositions for the molecules that are inconsistent with the corresponding candidate compositions of fragment ions and neutral losses. Candidate compositions were calculated for the measured masses of the intact ionized molecules and of the fragment ions and corresponding neutral losses, using mass uncertainties of 2 and 5 mDa, respectively. Compositions proposed for the ionized molecule that did not correspond to the sum of the compositions of a candidate fragment ion and its corresponding neutral loss were discarded. One, 2-5, 6-10, 11-20, and >20 candidate compositions were found for 65%, 39%, 1%, 1%, and 0%, respectively, for the 124 ionized molecules formed from the 113 chemicals tested (both positive and negative ions were obtained from 11 of the chemicals). However, no candidate composition was found for 2% of the test cases (i.e., 3 chemicals), for each of which the measured mass of one of the product ions was in

  18. Mass transfer of SCWO processes: Molecular diffusion and mass transfer coefficients of inorganic nitrate species in sub- and supercritical water

    Energy Technology Data Exchange (ETDEWEB)

    Goemans, M.G.E.; Gloyna, E.F. [Univ. of Texas, Austin, TX (United States). Dept. of Civil Engineering; Buelow, S.J. [Los Alamos National Lab., NM (United States)

    1996-04-01

    Molecular diffusion coefficients of lithium-, sodium-, potassium-, cesium-, calcium-, and strontium nitrate in subcritical water were determined by analysis of Taylor dispersion profiles. Pressures ranged from 300 to 500 bar at temperatures ranging from 25{degrees}C to 300{degrees}C. The reported diffusion values were determined at infinite dilution. Molecular diffusion coefficients were 10 to 20 times faster in near-critical subcritical water than in water at ambient temperature and pressure (ATP). These findings implied that the diffusion rates were more liquid like than they were gas like, hence experimental results were correlated with diffusion models for liquids. The subcritical diffusion data presented in this work, and supercritical diffusion results published elsewhere were correlated with hydrodynamic diffusion equations. Both the Wilke-Chang correlation and the Stokes-Einstein equation yielded predictions within 10% of the experimental results if the structure of the diffusing species could be estimated. The effect of the increased diffusion rates on mass transfer rates in supercritical water oxidation applications was quantified, with emphasis on heterogeneous oxidation processes. This study and results published elsewhere showed that diffusion limited conditions are much more likely to be encountered in SCWO processes than commonly acknowledged.

  19. Dietary flavonoid fisetin increases abundance of high-molecular-mass hyaluronan conferring resistance to prostate oncogenesis.

    Science.gov (United States)

    Lall, Rahul K; Syed, Deeba N; Khan, Mohammad Imran; Adhami, Vaqar M; Gong, Yuansheng; Lucey, John A; Mukhtar, Hasan

    2016-09-01

    We and others have shown previously that fisetin, a plant flavonoid, has therapeutic potential against many cancer types. Here, we examined the probable mechanism of its action in prostate cancer (PCa) using a global metabolomics approach. HPLC-ESI-MS analysis of tumor xenografts from fisetin-treated animals identified several metabolic targets with hyaluronan (HA) as the most affected. Efficacy of fisetin on HA was then evaluated in vitro and also in vivo in the transgenic TRAMP mouse model of PCa. Size exclusion chromatography-multiangle laser light scattering (SEC-MALS) was performed to analyze the molar mass (Mw) distribution of HA. Fisetin treatment downregulated intracellular and secreted HA levels both in vitro and in vivo Fisetin inhibited HA synthesis and degradation enzymes, which led to cessation of HA synthesis and also repressed the degradation of the available high-molecular-mass (HMM)-HA. SEC-MALS analysis of intact HA fragment size revealed that cells and animals have more abundance of HMM-HA and less of low-molecular-mass (LMM)-HA upon fisetin treatment. Elevated HA levels have been shown to be associated with disease progression in certain cancer types. Biological responses triggered by HA mainly depend on the HA polymer length where HMM-HA represses mitogenic signaling and has anti-inflammatory properties whereas LMM-HA promotes proliferation and inflammation. Similarly, Mw analysis of secreted HA fragment size revealed less HMM-HA is secreted that allowed more HMM-HA to be retained within the cells and tissues. Our findings establish that fisetin is an effective, non-toxic, potent HA synthesis inhibitor, which increases abundance of antiangiogenic HMM-HA and could be used for the management of PCa. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  20. WISDOM Project - III. Molecular gas measurement of the supermassive black hole mass in the barred lenticular galaxy NGC4429

    Science.gov (United States)

    Davis, Timothy A.; Bureau, Martin; Onishi, Kyoko; van de Voort, Freeke; Cappellari, Michele; Iguchi, Satoru; Liu, Lijie; North, Eve V.; Sarzi, Marc; Smith, Mark D.

    2018-01-01

    As part of the mm-Wave Interferometric Survey of Dark Object Masses project we present an estimate of the mass of the supermassive black hole (SMBH) in the nearby fast-rotating early-type galaxy NGC4429, that is barred and has a boxy/peanut-shaped bulge. This estimate is based on Atacama Large Millimeter/submillimeter Array (ALMA) cycle-2 observations of the 12CO(3-2) emission line with a linear resolution of ≈13 pc (0.18 arcsec × 0.14 arcsec). NGC4429 has a relaxed, flocculent nuclear disc of molecular gas that is truncated at small radii, likely due to the combined effects of gas stability and tidal shear. The warm/dense 12CO(3-2) emitting gas is confined to the inner parts of this disc, likely again because the gas becomes more stable at larger radii, preventing star formation. The gas disc has a low velocity dispersion of 2.2^{+0.68}_{-0.65} km s-1. Despite the inner truncation of the gas disc, we are able to model the kinematics of the gas and estimate a mass of (1.5 ± 0.1^{+0.15}_{-0.35}) × 108 M⊙ for the SMBH in NGC4429 (where the quoted uncertainties reflect the random and systematic uncertainties, respectively), consistent with a previous upper limit set using ionized gas kinematics. We confirm that the V-band mass-to-light ratio changes by ≈30 per cent within the inner 400 pc of NGC4429, as suggested by other authors. This SMBH mass measurement based on molecular gas kinematics, the sixth presented in the literature, once again demonstrates the power of ALMA to constrain SMBH masses.

  1. Towards Molecular Characterization of Mineral-Organic Matter Interface Using In Situ Liquid Secondary Ion Mass Spectrometry

    Science.gov (United States)

    Zhu, Z.; Yu, X. Y.

    2017-12-01

    Organo-Mineral-Microbe interactions in terrestrial ecosystems are of great interest. Quite a few models have been developed through extensive efforts in this field. However, predictions from current models are far from being accurate, and many debates still exist. One of the major reasons is that most experimental data generated from bulk analysis, and the information of molecular dynamics occurring at mineral-organic matter interface is rare. Such information has been difficult to obtain, due to lack of suitable in situ analysis tools. Recently, we have developed in situ liquid secondary ion mass spectrometry (SIMS) at Pacific Northwest National Laboratory1, and it has shown promise to provide both elemental and molecular information at vacuum-liquid and solid-liquid interfaces.2 In this presentation, we demonstrate that in situ liquid SIMS can provide critical molecular information at solid substrate-live biofilm interface.3 Shewanella oneidensis is used as a model micro-organism and silicon nitride as a model mineral surface. Of particular interest, biologically relevant water clusters have been first observed in the living biofilms. Characteristic fragments of biofilm matrix components such as proteins, polysaccharides, and lipids can be molecularly examined. Furthermore, characteristic fatty acids (e.g., palmitic acid), quinolone signal, and riboflavin fragments were found to respond after the biofilm is treated with Cr(VI), leading to biofilm dispersal. Significant changes in water clusters and quorum sensing signals indicative of intercellular communication in the aqueous environment were observed, suggesting that they might result in fatty acid synthesis and inhibition of riboflavin production. The Cr(VI) reduction seems to follow the Mtr pathway leading to Cr(III) formation. Our approach potentially opens a new avenue for in-situ understanding of mineral-organo or mineral-microbe interfaces using in situ liquid SIMS and super resolution fluorescence

  2. Low molecular mass chitosan as carrier for hydrodynamically balanced system for sustained delivery of ciprofloxacin hydrochloride

    OpenAIRE

    VERMA, ANURAG; BANSAL, ASHOK K.; GHOSH, AMITAVA; PANDIT, JAYANTA K.

    2012-01-01

    Chitosan has become a focus of major interest in recent years due to its excellent biocompatibility, biodegradability and non-toxicity. Although this material has already been extensively investigated in the design of different types of drug delivery systems, it is still little explored for stomach specific drug delivery systems. The objective of the present investigation was to explore the potential of low molecular mass chitosan (LMCH) as carrier for a hydrodynamically balanced system (HBS)...

  3. Total and high molecular weight adiponectin are elevated in patients with Laron syndrome despite marked obesity.

    Science.gov (United States)

    Kanety, Hannah; Hemi, Rina; Ginsberg, Shira; Pariente, Clara; Yissachar, Eleanor; Barhod, Ehud; Funahashi, Tohru; Laron, Zvi

    2009-12-01

    Patients with Laron syndrome (LS; primary GH insensitivity) caused by molecular defects of the GH receptor gene, are characterized by dwarfism, profound obesity, and hyperlipidemia. The aim of the current study was to evaluate adiponectin levels in LS, as obesity is known to be associated with low adiponectin. We studied nine untreated LS adult patients (5 males, 4 females) and six girls with LS receiving once-daily treatment by IGF1. Total and high molecular weight (HMW) adiponectin levels, adiponectin multimers distribution, and metabolic indices were analyzed in serum samples obtained during several years of follow-up. Adiponectin levels in the severely obese adult LS patients (percent body fat; females 61.0+/-2.5%, males 40.6+/-8.1%) were two- to three-fold higher than those reported for subjects of corresponding age, gender and degree of adiposity. Total adiponectin was significantly higher in females compared with males (21.4+/-3.5 vs 10.2+/-4.6 microg/ml, P<0.001). The elevated adiponectin in LS subjects was associated with an increased abundance of the HMW isoform, and positively correlated with body fat percentage (r=0.65, P=0.017) and leptin (r=0.65, P=0.012). There was no correlation between adiponectin levels (total and HMW) and the degree of insulin resistance in LS subjects or their blood lipids levels. Adiponectin was also high in young girls with LS (22.9+/-7.4 microg/ml) and did not change during long-term IGF1 replacement therapy. Adiponectin hypersecretion in LS, despite profound obesity, suggests that GH activity may negatively impact adiponectin secretion from adipocytes.

  4. Orientation and properties of the blends on high-molecular mass polyacrylonitrile with trihydroxyethylenedimethacrylate under electron irradiation

    International Nuclear Information System (INIS)

    Lomonosova, N.V.

    1998-01-01

    Molecular orientation of the drawn blends of high- molecular-mass poly(acrylonitrile) containing 5-50 wt % of trihydroxyethylenedimethacrylate and a change in the orientation of the drawn samples upon irradiation with accelerated electrons was studied by methods of birefringence, isometric heating, and IR dichroism. The degree of orientation of the unirradiated blends containing certain amounts of oligomer exceed that of the individual polymer. In the region of large drawing ratios, the differential degree of orientation of the polymer matrix is not affected by the irradiation, while the orientation of the oligomer component increase. High values of the strength (600-730 MPa) and the modulus (18-22 GPa) of the compositions are due to the presence of a crystalline skeleton formed by unfolded chains of the polymer matrix stabilized by the electron irradiation induced cross-linking

  5. Mass spectrometry and tandem mass spectrometry of citrus limonoids.

    Science.gov (United States)

    Tian, Qingguo; Schwartz, Steven J

    2003-10-15

    Methods for atmospheric pressure chemical ionization tandem mass spectrometry (APCI-MS/MS) of citrus limonoid aglycones and electrospray ionization tandem mass spectrometry (ESI-MS/MS) of limonoid glucosides are reported. The fragmentation patterns of four citrus limonoid aglycones (limonin, nomilin, obacunone, and deacetylnomilin) and six limonoid glucosides, that is, limonin 17-beta-D-glucopyranoside (LG), nomilin 17-beta-D-glucopyranoside (NG), nomilinic acid 17-beta-D-glucopyranoside (NAG), deacetyl nomilinic acid 17-beta-D-glucopyranoside (DNAG), obacunone 17-beta-D-glucopyranoside (OG), and obacunoic acid 17-beta-D-glucopyranoside (OAG) were investigated using a quadruple mass spectrometer in low-energy collisionally activated dissociation (CAD). The four limonoid aglycones and four limonoid glucosides (LG, OG, NAG, and DNAG) were purified from citrus seeds; the other two limonoid glucosides (NG and OAG) were tentatively identified in the crude extract of grapefruit seeds by ESI mass spectrometry in both positive and negative ion analysis. Ammonium hydroxide or acetic acid was added to the mobile phase to facilitate ionization. During positive ion APCI analysis of limonoid aglycones, protonated molecular ion, [M + H]+, or adduct ion, [M + NH3 + H]-, was formed as base peaks when ammonium hydroxide was added to the mobile phase. Molecular anions or adduct ions with acetic acid ([M + HOAc - H] and [M + HOAc]-) or a deprotonated molecular ion were produced during negative ion APCI analysis of limonoid aglycones, depending on the mobile-phase modifier used. Positive ion ESI-MS of limonoid glucosides produced adduct ions of [M + H + NH3]+, [M + Na]+, and [M + K]+ when ammonium hydroxide was added to the mobile phase. After collisionally activated dissociation (CAD) of the limonoid aglycone molecular ions in negative ion APCI analysis, fragment ions indicated structural information of the precursor ions, showing the presence of methyl, carboxyl, and oxygenated ring

  6. Total cyanide mass measurement with micro-ion selective electrode for determination of specific activity of carbon-11 cyanide.

    Science.gov (United States)

    Shea, Colleen; Alexoff, David L; Kim, Dohyun; Hoque, Ruma; Schueller, Michael J; Fowler, Joanna S; Qu, Wenchao

    2015-08-01

    In this research, we aim to directly measure the specific activity (SA) of the carbon-11 cyanide ([(11)C]CN¯) produced by our in-house built automated [(11)C]HCN production system and to identify the major sources of (12)C-cyanide ((12)CN¯). The [(11)C]CN¯ is produced from [(11)C]CO2, which is generated by the (14)N(p,α)(11)C nuclear reaction using a cyclotron. Direct measurement of cyanide concentrations was accomplished using a relatively inexpensive, and easy to use ion selective electrode (ISE) which offered an appropriate range of sensitivity for detecting mass. Multiple components of the [(11)C]HCN production system were isolated in order to determine their relative contributions to (12)CN¯ mass. It was determined that the system gases were responsible for approximately 30% of the mass, and that the molecular sieve/nickel furnace unit contributed approximately 70% of the mass. Beam on target (33µA for 1 and 10min) did not contribute significantly to the mass. Additionally, we compared the SA of our [(11)C]HCN precursor determined using the ISE to the SA of our current [(11)C]CN¯ derived radiotracers determined by HPLC to assure there was no significant difference between the two methods. These results are the first reported use of an ion selective electrode to determine the SA of no-carrier-added cyanide ion, and clearly show that it is a valuable, inexpensive and readily available tool suitable for this purpose. Copyright © 2015 Elsevier Ltd. All rights reserved.

  7. Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking

    DEFF Research Database (Denmark)

    Wang, Mingxun; Carver, Jeremy J.; Pevzner, Pavel

    2016-01-01

    are well-suited to high-throughput characterization of NP, there is a pressing need for an infrastructure to enable sharing and curation of data. We present Global Natural Products Social Molecular Networking (GNPS; http://gnps.ucsd.edu), an open-access knowledge base for community-wide organization...... and sharing of raw, processed or identified tandem mass (MS/MS) spectrometry data. In GNPS, crowdsourced curation of freely available community-wide reference MS libraries will underpin improved annotations. Data-driven social-networking should facilitate identification of spectra and foster collaborations...

  8. Molecular size evolution of oligomers in organic aerosols collected in urban atmospheres and generated in a smog chamber.

    Science.gov (United States)

    Kalberer, Markus; Sax, Mirjam; Samburova, Vera

    2006-10-01

    Only a minor fraction of the total organic aerosol mass can be resolved on a molecular level. High molecular weight compounds in organic aerosols have recently gained much attention because this class of compound potentially explains a major fraction of the unexplained organic aerosol mass. These compounds have been identified with different mass spectrometric methods, and compounds with molecular masses up to 1000 Da are found in secondary organic aerosols (SOA) generated from aromatic and terpene precursors in smog chamber experiments. Here, we apply matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) to SOA particles from two biogenic precursors, alpha-pinene and isoprene. Similar oligomer patterns are found in these two SOA systems, but also in SOA from trimethylbenzene, an anthropogenic SOA precursor. However, different maxima molecular sizes were measured for these three SOA systems. While oligomers in alpha-pinene and isoprene have sizes mostly below 600-700 Da, they grow up to about 1000 Da in trimethylbenzene-SOA. The final molecular size of the oligomers is reached early during the particle aging process, whereas other particle properties related to aging, such as the overall acid concentration or the oligomer concentration, increase continuously over a much longer time scale. This kinetic behavior of the oligomer molecular size growth can be explained by a chain growth kinetic regime. Similar oligomer mass patterns were measured in aqueous extracts of ambient aerosol samples (measured with the same technique). Distinct differences between summer and winter were observed. In summer a few single mass peaks were measured with much higher intensity than in winter, pointing to a possible difference in the formation processes of these compounds in winter and summer.

  9. Analysis of quinocide in unprocessed primaquine diphosphate and primaquine diphosphate tablets using gas chromatography-mass spectrometry with supersonic molecular beams.

    Science.gov (United States)

    Brondz, Ilia; Fialkov, Alexander B; Amirav, Aviv

    2009-01-30

    Malaria is one of the most widespread and deadly diseases on the planet. Every year, about 500 million new cases are diagnosed, and the annual death toll is about 3 million. Primaquine has strong antiparasitic effects against gametocytes and can therefore prevent the spread of the parasite from treated patients to mosquitoes. It is also used in radical cures and prevents relapse. Consequently, primaquine is an often-used drug. In this study the separation of unprocessed primaquine from the contaminant quinocide based on gas chromatography-mass spectrometry with supersonic molecular beam (SMB) is presented and 7.5 mg primaquine diphosphate tablets were analyzed. We present a novel method for fast determination of quinocide which is an isomer of primaquine as the main contaminant in unprocessed primaquine and in its medical form as tablets by gas chromatography-mass spectrometry with SMB (also named supersonic GC-MS). Supersonic GC-MS provides enhanced molecular ion without any ion source related peak tailing plus extended range of compounds amenable for GC-MS analysis. In addition, major isomer mass spectral effects were revealed in the mass spectra of primaquine and quinocide which facilitated the unambiguous identification of quinocide in primaquine tablets. Fast GC-MS analysis is demonstrated with less then 2 min elution time of the drug and its main contaminants.

  10. Design of a reflex time-of-flight mass spectrometer for the study of the desorption of molecular ions

    International Nuclear Information System (INIS)

    Riggi, F.

    1991-01-01

    A reflex time-of-flight mass spectrometer for the study of the desorption and dissociation of molecular ions has been designed. A general overview of the instrument is reported, together with the different experimental aspects of the technique. These include mechanical and vacuum solutions, secondary ion optics in the electrostatic mirror, electronics, data acquisition and analysis

  11. Molecular beam mass spectrometer equipped with a catalytic wall reactor for in situ studies in high temperature catalysis research

    International Nuclear Information System (INIS)

    Horn, R.; Ihmann, K.; Ihmann, J.; Jentoft, F.C.; Geske, M.; Taha, A.; Pelzer, K.; Schloegl, R.

    2006-01-01

    A newly developed apparatus combining a molecular beam mass spectrometer and a catalytic wall reactor is described. The setup has been developed for in situ studies of high temperature catalytic reactions (>1000 deg. C), which involve besides surface reactions also gas phase reactions in their mechanism. The goal is to identify gas phase radicals by threshold ionization. A tubular reactor, made from the catalytic material, is positioned in a vacuum chamber. Expansion of the gas through a 100 μm sampling orifice in the reactor wall into differentially pumped nozzle, skimmer, and collimator chambers leads to the formation of a molecular beam. A quadrupole mass spectrometer with electron impact ion source designed for molecular beam inlet and threshold ionization measurements is used as the analyzer. The sampling time from nozzle to detector is estimated to be less than 10 ms. A detection time resolution of up to 20 ms can be reached. The temperature of the reactor is measured by pyrometry. Besides a detailed description of the setup components and the physical background of the method, this article presents measurements showing the performance of the apparatus. After deriving the shape and width of the energy spread of the ionizing electrons from measurements on N 2 and He we estimated the detection limit in threshold ionization measurements using binary mixtures of CO in N 2 to be in the range of several hundreds of ppm. Mass spectra and threshold ionization measurements recorded during catalytic partial oxidation of methane at 1250 deg. C on a Pt catalyst are presented. The detection of CH 3 · radicals is successfully demonstrated

  12. Molecular beam mass spectrometer equipped with a catalytic wall reactor for in situ studies in high temperature catalysis research

    Science.gov (United States)

    Horn, R.; Ihmann, K.; Ihmann, J.; Jentoft, F. C.; Geske, M.; Taha, A.; Pelzer, K.; Schlögl, R.

    2006-05-01

    A newly developed apparatus combining a molecular beam mass spectrometer and a catalytic wall reactor is described. The setup has been developed for in situ studies of high temperature catalytic reactions (>1000°C), which involve besides surface reactions also gas phase reactions in their mechanism. The goal is to identify gas phase radicals by threshold ionization. A tubular reactor, made from the catalytic material, is positioned in a vacuum chamber. Expansion of the gas through a 100μm sampling orifice in the reactor wall into differentially pumped nozzle, skimmer, and collimator chambers leads to the formation of a molecular beam. A quadrupole mass spectrometer with electron impact ion source designed for molecular beam inlet and threshold ionization measurements is used as the analyzer. The sampling time from nozzle to detector is estimated to be less than 10ms. A detection time resolution of up to 20ms can be reached. The temperature of the reactor is measured by pyrometry. Besides a detailed description of the setup components and the physical background of the method, this article presents measurements showing the performance of the apparatus. After deriving the shape and width of the energy spread of the ionizing electrons from measurements on N2 and He we estimated the detection limit in threshold ionization measurements using binary mixtures of CO in N2 to be in the range of several hundreds of ppm. Mass spectra and threshold ionization measurements recorded during catalytic partial oxidation of methane at 1250°C on a Pt catalyst are presented. The detection of CH3• radicals is successfully demonstrated.

  13. Mass flow discharge and total temperature characterisation of a pyrotechnic gas generator formulation for airbag systems

    Energy Technology Data Exchange (ETDEWEB)

    Neutz, Jochen; Koenig, Andreas [Fraunhofer Institut fuer Chemische Technologie ICT, Pfinztal (Germany); Knauss, Helmut; Jordan, Sebastian; Roediger, Tim; Smorodsky, Boris [Universitaet Stuttgart (Germany). Institut fuer Aerodynamik und Gasdynamik; Bluemcke, Erich Walter [AUDI AG, Department I/EK-523, Ingolstadt (Germany)

    2009-06-15

    The mass flow characteristics of gas generators for airbag applications have to comply with a number of requirements for an optimal deployment of the airbag itself. Up to now, the mass flow was determined from pressure time histories of so-called can tests. This procedure suffers from the missing knowledge on the temperature of the generated gas entering the can. A new test setup described in this paper could overcome this problem by providing highly time resolved information on the gas's total temperature and the mass flow of the generator. The test setup consisted of a combustion chamber with a specially designed Laval nozzle in combination with a temperature sensor of high time resolution. The results showed a high time resolved temperature signal, which was disturbed by the formation of a slag layer on the sensor. Plausibility considerations with experimentally and thermodynamically determined combustion temperatures led to satisfying results for the overall temperature as characteristic parameter of airbag inflating gases flows from pyrotechnics. (Abstract Copyright [2009], Wiley Periodicals, Inc.)

  14. Approaches for the analysis of low molecular weight compounds with laser desorption/ionization techniques and mass spectrometry.

    Science.gov (United States)

    Bergman, Nina; Shevchenko, Denys; Bergquist, Jonas

    2014-01-01

    This review summarizes various approaches for the analysis of low molecular weight (LMW) compounds by different laser desorption/ionization mass spectrometry techniques (LDI-MS). It is common to use an agent to assist the ionization, and small molecules are normally difficult to analyze by, e.g., matrix assisted laser desorption/ionization mass spectrometry (MALDI-MS) using the common matrices available today, because the latter are generally small organic compounds themselves. This often results in severe suppression of analyte peaks, or interference of the matrix and analyte signals in the low mass region. However, intrinsic properties of several LDI techniques such as high sensitivity, low sample consumption, high tolerance towards salts and solid particles, and rapid analysis have stimulated scientists to develop methods to circumvent matrix-related issues in the analysis of LMW molecules. Recent developments within this field as well as historical considerations and future prospects are presented in this review.

  15. Change in fat-free mass assessed by bioelectrical impedance, total body potassium and dual energy X-ray absorptiometry during prolonged weight loss

    DEFF Research Database (Denmark)

    Hendel, H W; Gotfredsen, A; Højgaard, L

    1996-01-01

    A total of 16 obese women (body mass index (BMI) 30-43 kg m(-2)) participated in a weight reduction study. Before and after a weight loss of 11.7 +/- 7.4 kg (mean +/- SD), body composition was assessed by dual energy X-ray absorptiometry (DXA), and total body potassium counting (TBK). These measu......A total of 16 obese women (body mass index (BMI) 30-43 kg m(-2)) participated in a weight reduction study. Before and after a weight loss of 11.7 +/- 7.4 kg (mean +/- SD), body composition was assessed by dual energy X-ray absorptiometry (DXA), and total body potassium counting (TBK......). These measurements were compared with bioimpedance analysis (BIA) by applying 11 predictive BIA equations published in the literature. Predictive equations for the present study population were developed, with the use of fat-free mass (FFM) as assessed by TBK and DXA as references in multiple regression analysis....... The results of the BIA equations varied widely; FFM was generally overestimated by BIA as compared with DXA and TBK before and after weight loss. During weight loss, the FFM did not change, as estimated by DXA (1.3 +/- 2.3 kg, p > 0.05) and TBK (0.9 +/- 2.9 kg, p > 0.05). The recorded change in impedance (R...

  16. The role of carbohydrates in the radioimmunoassay of human low-molecular-mass kininogen

    International Nuclear Information System (INIS)

    Turpeinen, U.; Kaerkkaeinen, T.

    1985-01-01

    The immunoreactivity of human low-molecular-mass kininogen from Cohn plasma fraction IV was investigated after deglycosylations and carbohydrate modifications by radioimmunoassay using the conformation-specific antiserum. Removal of all sialic acids, 44% of amino sugars and 63% of neutral sugars did not alter the immunoreactivity of the protein but the periodate-treated concanavalin A fractions showed strikingly diminished immunoreactivity. A conformational change could account for the observed effect of periodate on the decreased reactivity of the protein in radioimmunoassay. Externally added carbohydrates had no effect on immunoreactivity. The results suggest that the carbohydrate part of kininogen is not involved in the immunoreactivity although it accounts for the observed lectin-binding heterogeneity. (Auth.)

  17. Molecular Communication over Gas Stream Channels using Portable Mass Spectrometry.

    Science.gov (United States)

    Giannoukos, Stamatios; Marshall, Alan; Taylor, Stephen; Smith, Jeremy

    2017-11-01

    The synthetic generation/coding and transmission of olfactory information over a gas stream or an odor network is a new and unexplored field. Application areas vary from the entertainment or advertisement industry to security and telemedicine. However, current technological limitations frustrate the accurate reproduction of decoded and transmitted olfactory data. This study describes the development, testing, and characterization of a novel odor emitter (OE) that is used to investigate the generation-encoding of gaseous standards with odorous characteristics with a regulatable way, for scent transmission purposes. The calibration and the responses of a developed OE were examined using a portable quadrupole mass spectrometer (MS). Experiments were undertaken for a range of volatile organic compounds (VOCs) at different temperatures and flow rates. Individual compounds and mixtures were tested to investigate periodic and dynamic transmission characteristics within two different size tubular containers for distances up to 3 m. Olfactory information transmission is demonstrated using MS as the main molecular sensor for odor detection and monitoring and for the first time spatial encryption of olfactory information is shown. Graphical Abstract ᅟ.

  18. Molecular Communication over Gas Stream Channels using Portable Mass Spectrometry

    Science.gov (United States)

    Giannoukos, Stamatios; Marshall, Alan; Taylor, Stephen; Smith, Jeremy

    2017-07-01

    The synthetic generation/coding and transmission of olfactory information over a gas stream or an odor network is a new and unexplored field. Application areas vary from the entertainment or advertisement industry to security and telemedicine. However, current technological limitations frustrate the accurate reproduction of decoded and transmitted olfactory data. This study describes the development, testing, and characterization of a novel odor emitter (OE) that is used to investigate the generation-encoding of gaseous standards with odorous characteristics with a regulatable way, for scent transmission purposes. The calibration and the responses of a developed OE were examined using a portable quadrupole mass spectrometer (MS). Experiments were undertaken for a range of volatile organic compounds (VOCs) at different temperatures and flow rates. Individual compounds and mixtures were tested to investigate periodic and dynamic transmission characteristics within two different size tubular containers for distances up to 3 m. Olfactory information transmission is demonstrated using MS as the main molecular sensor for odor detection and monitoring and for the first time spatial encryption of olfactory information is shown.

  19. Gas Mass Tracers in Protoplanetary Disks: CO is Still the Best

    Science.gov (United States)

    Molyarova, Tamara; Akimkin, Vitaly; Semenov, Dmitry; Henning, Thomas; Vasyunin, Anton; Wiebe, Dmitri

    2017-11-01

    Protoplanetary disk mass is a key parameter controlling the process of planetary system formation. CO molecular emission is often used as a tracer of gas mass in the disk. In this study, we consider the ability of CO to trace the gas mass over a wide range of disk structural parameters, and we search for chemical species that could possibly be used as alternative mass tracers to CO. Specifically, we apply detailed astrochemical modeling to a large set of models of protoplanetary disks around low-mass stars to select molecules with abundances correlated with the disk mass and being relatively insensitive to other disk properties. We do not consider sophisticated dust evolution models, restricting ourselves to the standard astrochemical assumption of 0.1 μm dust. We find that CO is indeed the best molecular tracer for total gas mass, despite the fact that it is not the main carbon carrier, provided reasonable assumptions about CO abundance in the disk are used. Typically, chemical reprocessing lowers the abundance of CO by a factor of 3, compared to the case where photodissociation and freeze-out are the only ways of CO depletion. On average, only 13% C atoms reside in gas-phase CO, albeit with variations from 2% to 30%. CO2, H2O, and H2CO can potentially serve as alternative mass tracers, with the latter two only applicable if disk structural parameters are known.

  20. High-throughput shotgun lipidomics by quadrupole time-of-flight mass spectrometry

    DEFF Research Database (Denmark)

    Ståhlman, Marcus; Ejsing, Christer S.; Tarasov, Kirill

    2009-01-01

    Technological advances in mass spectrometry and meticulous method development have produced several shotgun lipidomic approaches capable of characterizing lipid species by direct analysis of total lipid extracts. Shotgun lipidomics by hybrid quadrupole time-of-flight mass spectrometry allows...... the absolute quantification of hundreds of molecular glycerophospholipid species, glycerolipid species, sphingolipid species and sterol lipids. Future applications in clinical cohort studies demand detailed lipid molecule information and the application of high-throughput lipidomics platforms. In this review...... we describe a novel high-throughput shotgun lipidomic platform based on 96-well robot-assisted lipid extraction, automated sample infusion by mircofluidic-based nanoelectrospray ionization, and quantitative multiple precursor ion scanning analysis on a quadrupole time-of-flight mass spectrometer...

  1. A molecular beam/quadrupole mass spectrometer system with synchronized beam modulation and digital waveform analysis

    Science.gov (United States)

    Pellett, G. L.; Adams, B. R.

    1983-01-01

    A performance evaluation is conducted for a molecular beam/mass spectrometer (MB/MS) system, as applied to a 1-30 torr microwave-discharge flow reactor (MWFR) used in the formation of the methylperoxy radical and a study of its subsequent destruction in the presence or absence of NO(x). The modulated MB/MS system is four-staged and differentially pumped. The results obtained by the MWFR study is illustrative of overall system performance, including digital waveform analysis; significant improvements over previous designs are noted in attainable S/N ratio, detection limit, and accuracy.

  2. [Determination of total mass and morphology analysis of heavy metal in soil with potassium biphthalate-sodium hydroxide by ICP-AES].

    Science.gov (United States)

    Qu, Jiao; Yuan, Xing; Cong, Qiao; Wang, Shuang

    2008-11-01

    Blank soil was used as quality controlling samples, soil sample dealt by potassium biphthalate-sodium hydroxide buffer solution was used as check sample, mixed acid HNO3-HF-HClO4 was chosen to nitrify soil samples, and plasma emission spectrometer (ICP-AES) was used as detecting method. The authors determined the total metal mass of Mo, Pb, As, Hg, Cr, Cd, Zn, Cu and Ni in the extracted and dealt soil samples, and determined the mass of Mo, Pb, As, Hg, Cr, Cd, Zn, Cu and Ni in the three chemical morphologies, including acid extractable morphology, oxide associated morphology, and organics associated modality. The experimental results indicated that the different pH of potassium biphthalate-sodium hydroxide buffer solution had obvious influence on the total mass of heavy metal and morphology transformation. Except for metal element Pb and Zn, the addition of different pH potassium dihydrogen phosphate-sodium hydroxide buffer solution could accelerate the soil samples nitrification and the total mass determination of heavy metal in the soil samples. The potassium biphthalate-sodium hydroxide buffer solution could facilitate the acid extractable morphology of Cr, Cu, Hg and Pb, oxidation associated morphology of As, Hg, Pb and Zn and the organic associated morphology transforming of As and Hg. At pH 5.8, the maximum acid extractable morphology contents of Cu and Hg were 2.180 and 0.632 mg x kg(-1), respectively; at pH 6.2, the maximal oxidation associated morphology content of Pb could achieve 27.792 mg x kg(-1); at pH 6.0, the maximum organic associated morphology content of heavy metal Hg was 4.715 mg x kg(-1).

  3. [Determination of the distribution of relative molecular mass of organic matter by high pressure size exclusion chromatography with UV and TOC detectors].

    Science.gov (United States)

    Zhang, Han; Dong, Bing-Zhi

    2012-09-01

    An on-line high pressure size exclusion chromatography (HPSEC) with UV and TOC detectors was adapted to examine the distribution of relative molecular mass of natural organic matter (NOM). Through synchronous determination of UV254 and TOC responses in a wide range of relative molecular mass, it was possible to accurately characterize the structure of NOM, especially for some non-aromatic and non-conjugated double bond organics which have low response to UV. It was found that, TOC detector was capable of detecting all kinds of organic matters, including sucrose, sodium alginate and other hydrophilic organic compounds. The sample volume had a positively linear correlation with the TOC response, indicating that the larger volume would produce stronger responses. The effect of ion strength was relatively low, shown by the small decrease of peak area (1.2% ) from none to 0.2 mol x L(-1) NaCl. The pH value of tested samples should be adjusted to neutral or acidic because when the samples were alkaline, the results might be inaccurate. Compared to the sample solvents adopted as ultrapure water, the samples prepared by mobile phase solvents had less interference to salt boundary peak. The on-line HPSEC-UV-TOC can be used accurately to characterize the distribution of relative molecular mass and its four fractions in River Xiang.

  4. Peptidylation for the determination of low-molecular-weight compounds by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry.

    Science.gov (United States)

    Tang, Feng; Cen, Si-Ying; He, Huan; Liu, Yi; Yuan, Bi-Feng; Feng, Yu-Qi

    2016-05-23

    Determination of low-molecular-weight compounds by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS) has been a great challenge in the analytical research field. Here we developed a universal peptide-based derivatization (peptidylation) strategy for the sensitive analysis of low-molecular-weight compounds by MALDI-TOF-MS. Upon peptidylation, the molecular weights of target analytes increase, thus avoiding serious matrix ion interference in the low-molecular-weight region in MALDI-TOF-MS. Since peptides typically exhibit good signal response during MALDI-TOF-MS analysis, peptidylation endows high detection sensitivities of low-molecular-weight analytes. As a proof-of-concept, we analyzed low-molecular-weight compounds of aldehydes and thiols by the developed peptidylation strategy. Our results showed that aldehydes and thiols can be readily determined upon peptidylation, thus realizing the sensitive and efficient determination of low-molecular-weight compounds by MALDI-TOF-MS. Moreover, target analytes also can be unambiguously detected in biological samples using the peptidylation strategy. The established peptidylation strategy is a universal strategy and can be extended to the sensitive analysis of various low-molecular-weight compounds by MALDI-TOF-MS, which may be potentially used in areas such as metabolomics.

  5. Influence of altitude training modality on performance and total haemoglobin mass in elite swimmers.

    Science.gov (United States)

    Gough, Clare E; Saunders, Philo U; Fowlie, John; Savage, Bernard; Pyne, David B; Anson, Judith M; Wachsmuth, Nadine; Prommer, Nicole; Gore, Christopher J

    2012-09-01

    We compared changes in performance and total haemoglobin mass (tHb) of elite swimmers in the weeks following either Classic or Live High:Train Low (LHTL) altitude training. Twenty-six elite swimmers (15 male, 11 female, 21.4 ± 2.7 years; mean ± SD) were divided into two groups for 3 weeks of either Classic or LHTL altitude training. Swimming performances over 100 or 200 m were assessed before altitude, then 1, 7, 14 and 28 days after returning to sea-level. Total haemoglobin mass was measured twice before altitude, then 1 and 14 days after return to sea-level. Changes in swimming performance in the first week after Classic and LHTL were compared against those of Race Control (n = 11), a group of elite swimmers who did not complete altitude training. In addition, a season-long comparison of swimming performance between altitude and non-altitude groups was undertaken to compare the progression of performances over the course of a competitive season. Regardless of altitude training modality, swimming performances were substantially slower 1 day (Classic 1.4 ± 1.3% and LHTL 1.6 ± 1.6%; mean ± 90% confidence limits) and 7 days (0.9 ± 1.0% and 1.9 ± 1.1%) after altitude compared to Race Control. In both groups, performances 14 and 28 days after altitude were not different from pre-altitude. The season-long comparison indicated that no clear advantage was obtained by swimmers who completed altitude training. Both Classic and LHTL elicited ~4% increases in tHb. Although altitude training induced erythropoeisis, this physiological adaptation did not transfer directly into improved competitive performance in elite swimmers.

  6. Determination of molecular-ion structures through the use of accelerated beams

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1987-01-01

    In this talk we report on recent research on molecular-ion structures using fast molecular-ion beams provided by Argonne's 5-MV Dynamitron accelerator. The method has become known as the ''Coulomb-explosion'' technique. When molecular-ion projectiles travelling at velocities of a few percent of the velocity of light strike a foil, the electrons that bind the molecular projectiles are almost always totally stripped off within the first few Angstroms of penetration into the solid target. This leaves a cluster of bare (or nearly bare) nuclei which separate rapidly as a result of their mutual Coulomb repulsion. This violent dissociation process in which the initial electrostatic potential energy is converted into kinetic energy of relative motion in the center-of-mass, has been termed a ''Coulomb explosion.'' 4 refs., 2 figs

  7. MALDI-TOF mass spectrometry analysis of small molecular weight compounds (under 10 KDa) as biomarkers of rat hearts undergoing arecoline challenge.

    Science.gov (United States)

    Chen, Tung-Sheng; Chang, Mu-Hsin; Kuo, Wei-Wen; Lin, Yueh-Min; Yeh, Yu-Lan; Day, Cecilia Hsuan; Lin, Chien-Chung; Tsai, Fuu-Jen; Tsai, Chang-Hai; Huang, Chih-Yang

    2013-04-01

    Statistical and clinical reports indicate that betel nut chewing is strongly associated with progression of oral cancer because some ingredients in betel nuts are potential cancer promoters, especially arecoline. Early diagnosis for cancer biomarkers is the best strategy for prevention of cancer progression. Several methods are suggested for investigating cancer biomarkers. Among these methods, gel-based proteomics approach is the most powerful and recommended tool for investigating biomarkers due to its high-throughput. However, this proteomics approach is not suitable for screening biomarkers with molecular weight under 10 KDa because of the characteristics of gel electrophoresis. This study investigated biomarkers with molecular weight under 10 KDa in rats with arecoline challenge. The centrifuging vials with membrane (10 KDa molecular weight cut-off) played a crucial role in this study. After centrifuging, the filtrate (containing compounds with molecular weight under 10 KDa) was collected and spotted on a sample plate for MALDI-TOF mass spectrometry analysis. Compared to control, three extra peaks (m/z values were 1553.1611, 1668.2097 and 1740.1832, respectively) were found in sera and two extra peaks were found in heart tissue samples (408.9719 and 524.9961, respectively). These small compounds should play important roles and may be potential biomarker candidates in rats with arecoline. This study successfully reports a mass-based method for investigating biomarker candidates with small molecular weight in different types of sample (including serum and tissue). In addition, this reported method is more time-efficient (1 working day) than gel-based proteomics approach (5~7 working days).

  8. Determination of total sulfur in agricultural samples by high-resolution continuum source flame molecular absorption spectrometry.

    Science.gov (United States)

    Virgilio, Alex; Raposo, Jorge L; Cardoso, Arnaldo A; Nóbrega, Joaquim A; Gomes Neto, José A

    2011-03-23

    The usefulness of molecular absorption was investigated for the determination of total sulfur (S) in agricultural samples by high-resolution continuum source flame molecular absorption spectrometry. The lines for CS at 257.595, 257.958, and 258.056 nm and for SH at 323.658, 324.064, and 327.990 nm were evaluated. Figures of merit, such as linear dynamic range, sensitivity, linear correlation, characteristic concentration, limit of detection, and precision, were established. For selected CS lines, wavelength-integrated absorbance equivalent to 3 pixels, analytical curves in the 100-2500 mg L(-1) (257.595 nm), 250-2000 mg L(-1) (257.958 nm), and 250-5000 mg L(-1) (258.056 nm) ranges with a linear correlation coefficient better than 0.9980 were obtained. Results were in agreement at a 95% confidence level (paired t test) with those obtained by gravimetry. Recoveries of S in fungicide and fertilizer samples were within the 84-109% range, and the relative standard deviation (n=12) was typically <5%.

  9. An energy-filtering device coupled to a quadrupole mass spectrometer for soft-landing molecular ions on surfaces with controlled energy

    Energy Technology Data Exchange (ETDEWEB)

    Bodin, A.; Laloo, R.; Abeilhou, P.; Guiraud, L.; Gauthier, S.; Martrou, D. [Nanosciences Group, CEMES, CNRS UPR 8011 and University Toulouse III - Paul Sabatier, 29 rue Jeanne Marvig, BP94347, F-31055 Toulouse Cedex 4 (France)

    2013-09-15

    We have developed an energy-filtering device coupled to a quadrupole mass spectrometer to deposit ionized molecules on surfaces with controlled energy in ultra high vacuum environment. Extensive numerical simulations as well as direct measurements show that the ion beam flying out of a quadrupole exhibits a high-energy tail decreasing slowly up to several hundred eV. This energy distribution renders impossible any direct soft-landing deposition of molecular ions. To remove this high-energy tail by energy filtering, a 127° electrostatic sector and a specific triplet lenses were designed and added after the last quadrupole of a triple quadrupole mass spectrometer. The results obtained with this energy-filtering device show clearly the elimination of the high-energy tail. The ion beam that impinges on the sample surface satisfies now the soft-landing criterion for molecular ions, opening new research opportunities in the numerous scientific domains involving charges adsorbed on insulating surfaces.

  10. MALDI mass spectrometry based molecular phenotyping of CNS glial cells for prediction in mammalian brain tissue

    DEFF Research Database (Denmark)

    Hanrieder, Jørg; Wicher, Grzegorz; Bergquist, Jonas

    2011-01-01

    . Complementary proteomic experiments revealed the identity of these signature proteins that were predominantly expressed in the different glial cell types, including histone H4 for oligodendrocytes and S100-A10 for astrocytes. MALDI imaging MS was performed, and signature masses were employed as molecular...... tracers for prediction of oligodendroglial and astroglial localization in brain tissue. The different cell type specific protein distributions in tissue were validated using immunohistochemistry. ICMS of intact neuroglia is a simple and straightforward approach for characterization and discrimination...

  11. Hybrid Imaging Labels: Providing the Link Between Mass Spectrometry-Based Molecular Pathology and Theranostics

    Science.gov (United States)

    Buckle, Tessa; van der Wal, Steffen; van Malderen, Stijn J.M.; Müller, Larissa; Kuil, Joeri; van Unen, Vincent; Peters, Ruud J.B.; van Bemmel, Margaretha E.M.; McDonnell, Liam A.; Velders, Aldrik H.; Koning, Frits; Vanhaeke, Frank; van Leeuwen, Fijs W. B.

    2017-01-01

    Background: Development of theranostic concepts that include inductively coupled plasma mass spectrometry (ICP-MS) and laser ablation ICP-MS (LA-ICP-MS) imaging can be hindered by the lack of a direct comparison to more standardly used methods for in vitro and in vivo evaluation; e.g. fluorescence or nuclear medicine. In this study a bimodal (or rather, hybrid) tracer that contains both a fluorescent dye and a chelate was used to evaluate the existence of a direct link between mass spectrometry (MS) and in vitro and in vivo molecular imaging findings using fluorescence and radioisotopes. At the same time, the hybrid label was used to determine whether the use of a single isotope label would allow for MS-based diagnostics. Methods: A hybrid label that contained both a DTPA chelate (that was coordinated with either 165Ho or 111In) and a Cy5 fluorescent dye was coupled to the chemokine receptor 4 (CXCR4) targeting peptide Ac-TZ14011 (hybrid-Cy5-Ac-TZ4011). This receptor targeting tracer was used to 1) validate the efficacy of (165Ho-based) mass-cytometry in determining the receptor affinity via comparison with fluorescence-based flow cytometry (Cy5), 2) evaluate the microscopic binding pattern of the tracer in tumor cells using both fluorescence confocal imaging (Cy5) and LA-ICP-MS-imaging (165Ho), 3) compare in vivo biodistribution patterns obtained with ICP-MS (165Ho) and radiodetection (111In) after intravenous administration of hybrid-Cy5-Ac-TZ4011 in tumor-bearing mice. Finally, LA-ICP-MS-imaging (165Ho) was linked to fluorescence-based analysis of excised tissue samples (Cy5). Results: Analysis with both mass-cytometry and flow cytometry revealed a similar receptor affinity, respectively 352 ± 141 nM and 245 ± 65 nM (p = 0.08), but with a much lower detection sensitivity for the first modality. In vitro LA-ICP-MS imaging (165Ho) enabled clear discrimination between CXCR4 positive and negative cells, but fluorescence microscopy was required to determine the

  12. Weathering trend characterization of medium-molecular weight polycyclic aromatic disulfur heterocycles by Fourier transform ion cyclotron resonance mass spectrometry.

    Science.gov (United States)

    Hegazi, Abdelrahman H; Fathalla, Eiman M; Andersson, Jan T

    2014-09-01

    Different weathering factors act to change petroleum composition once it is spilled into the environment. n-Alkanes, biomarkers, low-molecular weight polyaromatic hydrocarbons and sulfur heterocycles compositional changing in the environment have been extensively studied by different researchers and many parameters have been used for oil source identification and monitoring of weathering and biological degradation processes. In this work, we studied the fate of medium-molecular weight polycyclic aromatic disulfur heterocycles (PAS2Hs), up to ca. 900Da, of artificially weathered Flotta North Sea crude oil by ultra high-resolution Fourier transform ion cyclotron resonance mass spectrometry. It was found that PAS2Hs in studied crude oil having double bond equivalents (DBE) from 5 to 8 with a mass range from ca 316 to 582Da were less influenced even after six months artificial weathering experiment. However, compounds having DBEs 12, 11 and 10 were depleted after two, four and six months weathering, respectively. In addition, DBE 9 series was more susceptible to weathering than those of DBE 7 and 8. Copyright © 2014 Elsevier Ltd. All rights reserved.

  13. High field NMR spectroscopy and FTICR mass spectrometry: powerful discovery tools for the molecular level characterization of marine dissolved organic matter from the South Atlantic Ocean

    Science.gov (United States)

    Hertkorn, N.; Harir, M.; Koch, B. P.; Michalke, B.; Grill, P.; Schmitt-Kopplin, P.

    2012-01-01

    methyl (CH3) in marine DOM were nicely discriminated in DEPT HSQC NMR spectra. Classical methyl groups terminating aliphatic chains represented only ~15% of total methyl in all marine DOM investigated. Chemical shift anisotropy from carbonyl derivatives (i.e. most likely carboxylic acids) displaced aliphatic methyl 1H NMR resonances up to δH ~1.6 ppm, indicative of alicyclic geometry which furnishes more numerous short range connectivities for any given atom pairs. A noticeable fraction of methyl (~2%) was bound to olefinic carbon. The comparatively large abundance of methyl ethers in surface marine DOM contrasted with DOM of freshwater and soil origin. The chemical diversity of carbohydrates as indicated by H2CO-groups (δC ~ 62 ± 2 ppm) and anomerics (δC ~ 102 ± 7 ppm) exceeded that of freshwater and soil DOM considerably. HSQC NMR spectra were best suited to identify chemical environments of methin carbon (CH) and enabled discrimination of olefinic and aromatic cross peaks (δC > 110 ppm) and those of doubly oxygenated carbon (δC 8 ppm). Specifically, a rather confined HSQC cross peak at δH/δC = 8.2/164 ppm indicated a limited set of nitrogen heterocycles with several nitrogen atoms in analogy to RNA derivatives present in all four marine DOM. Appreciable amounts of extended HSQC and TOCSY cross peaks derived from various key polycyclic aromatic hydrocarbon substructures suggested the presence of previously proposed but NMR invisible thermogenic organic matter (TMOC) in marine DOM at all water depths. Eventually, olefinic unsaturation in marine DOM will be more directly traceable to ultimate biogenic precursors than aromatic unsaturation of which a substantial fraction originates from an aged material which from the beginning was subjected to complex and less specific biogeochemical reactions like thermal decomposition. The variance in molecular mass as indicated from Fourier transform ion cyclotron resonance (FTICR) mass spectra was limited and could not

  14. Molecular characterization of primary humic-like substances in fine smoke particles by thermochemolysis-gas chromatography-mass spectrometry

    Science.gov (United States)

    Fan, Xingjun; Wei, Siye; Zhu, Mengbo; Song, Jianzhong; Peng, Ping'an

    2018-05-01

    In this study, the molecular structures of primary humic-like substances (HULIS) in fine smoke particles emitted from the combustion of biomass materials (including rice straw, corn straw, and pine branches) and coal, and atmospheric HULIS were determined by off-line tetramethylammonium hydroxide thermochemolysis coupled with gas chromatography and mass spectrometry (TMAH-GC/MS). A total of 89 pyrolysates were identified by the thermochemolysis of primary and atmospheric HULIS. The main groups were polysaccharide derivatives, N-containing compounds, lignin derivatives, aromatic acid methyl ester, aliphatic acid methyl ester, and diterpenoid derivatives. Both the type and distribution of pyrolysates among primary HULIS were comparable to those in atmospheric HULIS. This indicates that primary HULIS from combustion processes are important contributors to atmospheric HULIS. Some distinct differences were also observed. The aromatic compounds, including lignin derivatives and aromatic acid methyl ester, were the major pyrolysates (53.0%-84.9%) in all HULIS fractions, suggesting that primary HULIS significantly contributed aromatic structures to atmospheric HULIS. In addition, primary HULIS from biomass burning (BB) contained a relatively high abundance of lignin and polysaccharide derivatives, which is consistent with the large amounts of lignin and cellulose structures contained in biomass materials. Aliphatic acid methyl ester and benzyl methyl ether were prominent pyrolysates in atmospheric HULIS. Moreover, some molecular markers of specific sources were obtained from the thermochemolysis of primary and atmospheric HULIS. For example, polysaccharide derivatives, pyridine and pyrrole derivatives, and lignin derivatives can be used as tracers of fresh HULIS emitted from BB. Diterpenoid derivatives are important markers of HULIS from pine wood combustion sources. Finally, the differences in pyrolysate types and the distributions between primary and atmospheric HULIS

  15. The mass spectrum of interstellar clouds

    International Nuclear Information System (INIS)

    Dickey, J.M.; Garwood, R.W.

    1989-01-01

    The abundances of diffuse clouds and molecular clouds in the inner Galaxy and at the solar circle are compared. Using results of recent low-latitude 21 cm absorption studies, the number of diffuse clouds per kiloparsec along the line of sight is derived as a function of the cloud column density, under two assumptions relating cloud densities and temperatures. The density of clouds is derived as a function of cloud mass. The results are consistent with a single, continuous mass spectrum for interstellar clouds from less than 1 solar mass to 1,000,000 solar masses, with perhaps a change of slope at masses where the atomic and molecular mass fractions are roughly equal. 36 refs

  16. Effect of variable power levels on the yield of total aerosol mass and formation of aldehydes in e-cigarette aerosols.

    Science.gov (United States)

    Gillman, I G; Kistler, K A; Stewart, E W; Paolantonio, A R

    2016-03-01

    The study objective was to determine the effect of variable power applied to the atomizer of refillable tank based e-cigarette (EC) devices. Five different devices were evaluated, each at four power levels. Aerosol yield results are reported for each set of 25 EC puffs, as mass/puff, and normalized for the power applied to the coil, in mass/watt. The range of aerosol produced on a per puff basis ranged from 1.5 to 28 mg, and, normalized for power applied to the coil, ranged from 0.27 to 1.1 mg/watt. Aerosol samples were also analyzed for the production of formaldehyde, acetaldehyde, and acrolein, as DNPH derivatives, at each power level. When reported on mass basis, three of the devices showed an increase in total aldehyde yield with increasing power applied to the coil, while two of the devices showed the opposite trend. The mass of formaldehyde, acetaldehyde, and acrolein produced per gram of total aerosol produced ranged from 0.01 to 7.3 mg/g, 0.006 to 5.8 mg/g, and acrolein from EC aerosols from specific devices, and were compared to estimated exposure from consumption of cigarettes, to occupational and workplace limits, and to previously reported results from other researchers. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

  17. General physical characteristics of the interstellar molecular gas

    International Nuclear Information System (INIS)

    Turner, B.E.

    1979-01-01

    The interstellar medium may be characterized by several physically rather distinct regimes: coronal gas, intercloud gas, diffuse clouds, isolated dark clouds and globules (of small to modest mass), more massive molecular clouds containing OB (and later) stars, and giant molecular clouds. Values of temperature, density, ionization fraction, mass, size, and velocity field are discussed for each regime. Heating and cooling mechanisms are reviewed. Nearly all molecular clouds exceed the Jeans criteria for gravitational instability, yet detailed models reveal no cases where observations can be interpreted unambiguously in terms of rapid collapse. The possibility that clouds are supported by turbulence, rotation, or magnetic fields is discussed, and it is concluded that none of these agencies suffice. Comments are made about fragmentation and star formation in molecular clouds, with possible explanations for why only low mass stars form in low mass clouds, why early-type stars form only in clouds with masses > approximately 10 3 M solar masses, and why O-stars seem to form near edges of clouds. Finally, large-scale interactions between molecular clouds and the galactic disk stellar population are discussed. (Auth.)

  18. Liquid chromatography-tandem mass spectrometry assay for the quantification of free and total sialic acid in human cerebrospinal fluid.

    NARCIS (Netherlands)

    Ham, M. van der; Koning, T.J. de; Lefeber, D.J.; Fleer, A.; Prinsen, B.H.; Sain-van der Velden, M.G. de

    2010-01-01

    BACKGROUND: Analysis of sialic acid (SA) metabolites in cerebrospinal fluid (CSF) is important for clinical diagnosis. In the present study, a high-performance liquid chromatography-tandem mass spectrometry (HPLC/MS/MS) method for free sialic acid (FSA) and total sialic acid (TSA) in human CSF was

  19. Standard test method for determination of uranium or plutonium isotopic composition or concentration by the total evaporation method using a thermal ionization mass spectrometer

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2007-01-01

    1.1 This method describes the determination of the isotopic composition and/or the concentration of uranium and plutonium as nitrate solutions by the thermal ionization mass spectrometric (TIMS) total evaporation method. Purified uranium or plutonium nitrate solutions are loaded onto a degassed metal filament and placed in the mass spectrometer. Under computer control, ion currents are generated by heating of the filament(s). The ion beams are continually measured until the sample is exhausted. The measured ion currents are integrated over the course of the run, and normalized to a reference isotope ion current to yield isotopic ratios. 1.2 In principle, the total evaporation method should yield isotopic ratios that do not require mass bias correction. In practice, some samples may require this bias correction. When compared to the conventional TIMS method, the total evaporation method is approximately two times faster, improves precision from two to four fold, and utilizes smaller sample sizes. 1.3 The tot...

  20. Mass spectrometric identification of Au68(SR)34 molecular gold nanoclusters with 34-electron shell closing.

    Science.gov (United States)

    Dass, Amala

    2009-08-26

    The molecular formula Au(68)(SCH(2)CH(2)Ph)(34) has been assigned to the 14 kDa nanocluster using MALDI-TOF mass spectrometry. The 34-electron shell closing in a macroscopically obtained thiolated gold nanocluster is demonstrated. The Au(68) nanocluster is predicted to have a 49 atom Marks decahedral core with 19 inner core atoms and 30 outer atoms chelating with the staple motifs. The nanoclusters' predicted formulation is [Au](19+30) [Au(SR)(2)](11) [Au(2)(SR)(3)](4).

  1. Comparative evaluation of low-molecular-mass proteins from Mycobacterium tuberculosis identifies members of the ESAT-6 family as immunodominant T-cell antigens

    DEFF Research Database (Denmark)

    Skjøt, Rikke L. V.; Oettinger, Thomas; Rosenkrands, Ida

    2000-01-01

    . The molecules were characterized, mapped in a two-dimensional electrophoresis reference map of short-term culture filtrate, and compared with another recently identified low-mass protein, CFP10 (F. X. Berthet, P, B. Rasmussen, I. Rosenkrands, P. Andersen, and B. Gicquel. Microbiology 144:3195-3203, 1998......), and the well-described ESAT-6 antigen. Genetic analyses demonstrated that TB10.4 as well as CFP10 belongs to the ESAT-6 family of low-mass proteins, whereas TB7.3 is a low-molecular-mass protein outside this family. The proteins were expressed in Escherichia coli, and their immunogenicity was tested...

  2. Fragment profiling of low molecular weight heparins using reversed phase ion pair liquid chromatography-electrospray mass spectrometry.

    Science.gov (United States)

    Xu, Xiaohui; Li, Daoyuan; Chi, Lequan; Du, Xuzhao; Bai, Xue; Chi, Lianli

    2015-04-30

    Low molecular weight heparins (LMWHs) are linear and highly charged carbohydrate polymers prepared by chemical or enzymatic depolymerization of heparin. Compared to unfractionated heparin (UFH), LMWHs are prevalently used as clinical anticoagulant drugs due to their lower side effects and better bioavailability. The work presented herein provides a rapid and powerful fragment mapping method for structural characterization of LMWHs. The chain fragments of two types of LMWHs, enoxaparin and nadroparin, were generated by controlled enzymatic digestion with each of heparinase I (Hep I, Enzyme Commission (EC) # 4.2.2.7), heparinase II (Hep II, no EC # assigned) and heparinase III (Hep III, EC # 4.2.2.8). Reversed phase ion pair high performance liquid chromatography (RPIP-HPLC) coupled with electrospray ion trap time-of-flight mass spectrometry (ESI-IT-TOF-MS) was used to profile the oligosaccharide chains ranging from disaccharides to decasaccharides. A database containing all theoretical structural compositions was established to assist the mass spectra interpretation. The six digests derived by three enzymes from two types of LMWHs exhibited distinguishable fingerprinting patterns. And a total of 94 enoxaparin fragments and 109 nadroparin fragments were detected and identified. Besides the common LMWH oligosaccharides, many components containing characteristic LMWH structures such as saturated L-idopyranosuronic acid, 2,5-anhydro-D-mannitol, 1,6-anhydro-D-aminopyranose, as well as odd number oligosaccharides were also revealed. Quantitative comparison of major components derived from innovator and generic nadroparin products was presented. This approach to profile LMWHs' fragments offers a highly reproducible, high resolution and information-rich tool for evaluating the quality of this category of anticoagulant drugs or comparing structural similarities among samples from various sources. Copyright © 2015 Elsevier Ltd. All rights reserved.

  3. Measuring the total and baryonic mass profiles of the very massive CASSOWARY 31 strong lens

    DEFF Research Database (Denmark)

    Grillo, Claudio; Christensen, L.; Gallazzi, A.

    2013-01-01

    We investigate the total and baryonic mass distributions in deflector number 31 (CSWA 31) of the Cambridge And Sloan Survey Of Wide ARcs in the skY (CASSOWARY). We confirm spectroscopically a four-image lensing system at redshift 1.4870 with Very Large Telescope/X-shooter observations. The lensed...... find that the CSWA 31 deflector has properties suggesting it to be among the most distant and massive fossil systems studied so far. The unusually strong central dark matter dominance and the possible fossil nature of this system render it an interesting target for detailed tests of cosmological models...

  4. Change in fat-free mass assessed by bioelectrical impedance, total body potassium and dual energy X-ray absorptiometry during prolonged weight loss

    DEFF Research Database (Denmark)

    Hendel, H W; Gotfredsen, A; Højgaard, L

    1996-01-01

    A total of 16 obese women (body mass index (BMI) 30-43 kg m(-2)) participated in a weight reduction study. Before and after a weight loss of 11.7 +/- 7.4 kg (mean +/- SD), body composition was assessed by dual energy X-ray absorptiometry (DXA), and total body potassium counting (TBK). These measu...

  5. Titan's organic aerosols: Molecular composition and structure of laboratory analogues inferred from pyrolysis gas chromatography mass spectrometry analysis

    Science.gov (United States)

    Morisson, Marietta; Szopa, Cyril; Carrasco, Nathalie; Buch, Arnaud; Gautier, Thomas

    2016-10-01

    Analogues of Titan's aerosols are of primary interest in the understanding of Titan's atmospheric chemistry and climate, and in the development of in situ instrumentation for future space missions. Numerous studies have been carried out to characterize laboratory analogues of Titan aerosols (tholins), but their molecular composition and structure are still poorly known. If pyrolysis gas chromatography mass spectrometry (pyr-GCMS) has been used for years to give clues about their chemical composition, highly disparate results were obtained with this technique. They can be attributed to the variety of analytical conditions used for pyr-GCMS analyses, and/or to differences in the nature of the analogues analyzed, that were produced with different laboratory set-ups under various operating conditions. In order to have a better description of Titan's tholin's molecular composition by pyr-GCMS, we carried out a systematic study with two major objectives: (i) exploring the pyr-GCMS analytical parameters to find the optimal ones for the detection of a wide range of chemical products allowing a characterization of the tholins composition as comprehensive as possible, and (ii) highlighting the role of the CH4 ratio in the gaseous reactive medium on the tholin's molecular structure. We used a radio-frequency plasma discharge to synthetize tholins with different concentrations of CH4 diluted in N2. The samples were pyrolyzed at temperatures covering the 200-700°C range. The extracted gases were then analyzed by GCMS for their molecular identification. The optimal pyrolysis temperature for characterizing the molecular composition of our tholins by GCMS analysis is found to be 600°C. This temperature choice results from the best compromise between the number of compounds released, the quality of the signal and the appearance of pyrolysis artifacts. About a hundred molecules are identified as pyrolysates. A common major chromatographic pattern appears clearly for all the

  6. Mass yield distributions for the reactions Ca+Ca, Nb+Nb and Ca+Ca at E/A=800 MeV in the molecular-dynamical model

    International Nuclear Information System (INIS)

    Kiselev, S.M.

    1987-01-01

    Mass yield distributions obtained on the basis of the molecular-dynamical model are presented for the Ca+Ca, Nb+Nb reactions at E/A=400 MeV and Ca+Ca reaction at E/A=800 MeV. For the fragments with masses upto quarter of the mass of initial nucleus the model predicts a power law for mass spectra with almost the same value of the exponent. Such the behaviour is roughly a result of the superposition of the fireball breakup and the disintegration of spectator regions rather than the evidence of a liquid-gas-like phase transition in hot nuclear matter

  7. Testing a low molecular mass fraction of a mushroom (Lentinus edodes) extract formulated as an oral rinse in a cohort of volunteers

    NARCIS (Netherlands)

    Signoretto, C.; Burlacchini, G.; Marchi, A.; Grillenzoni, M.; Cavalleri, G.; Ciric, L.; Lingström, P.; Pezzati, E.; Daglia, M.; Zaura, E.; Pratten, J.; Spratt, D.A.; Wilson, M.; Canepari, P.

    2011-01-01

    Although foods are considered enhancing factors for dental caries and periodontitis, laboratory researches indicate that several foods and beverages contain components endowed with antimicrobial and antiplaque activities. A low molecular mass (LMM) fraction of an aqueous mushroom extract has been

  8. Increased body mass index is a predisposition for treatment by total hip replacement

    DEFF Research Database (Denmark)

    Jacobsen, Steffen; Sonne-Holm, Stig

    2005-01-01

    -joint degeneration and dysplasia. Sequential body mass index (BMI) measurements from 1976 to 1992, age, exposure to daily lifting and hip dysplasia were entered into logistic regression analyses. The prevalence of hip dysplasia ranged from 5.4% to 12.8% depending on the radiographical index used. Radiological hip OA...... prevalence was 1.0--2.5% in subjects or=60 years of age. While radiological OA was significantly influenced by hip dysplasia in men and hip dysplasia and age in women, the risk of THR being performed was only influenced by BMI assessed in 1976. Hip......We investigated the radiological and epidemiological data of 4,151 subjects followed up from 1976 to 2003 to determine individual risk factors for hip osteoarthritis (OA), hip pain and/or treatment by total hip replacement (THR). Pelvic radiographs recorded in 1992 were assessed for evidence of hip...

  9. Total and high molecular weight adiponectin have similar utility for the identification of insulin resistance

    Directory of Open Access Journals (Sweden)

    Aguilar-Salinas Carlos A

    2010-06-01

    Full Text Available Abstract Background Insulin resistance (IR and related metabolic disturbances are characterized by low levels of adiponectin. High molecular weight adiponectin (HMWA is considered the active form of adiponectin and a better marker of IR than total adiponectin. The objective of this study is to compare the utility of total adiponectin, HMWA and the HMWA/total adiponectin index (SA index for the identification of IR and related metabolic conditions. Methods A cross-sectional analysis was performed in a group of ambulatory subjects, aged 20 to 70 years, in Mexico City. Areas under the receiver operator characteristic (ROC curve for total, HMWA and the SA index were plotted for the identification of metabolic disturbances. Sensitivity and specificity, positive and negative predictive values, and accuracy for the identification of IR were calculated. Results The study included 101 men and 168 women. The areas under the ROC curve for total and HMWA for the identification of IR (0.664 vs. 0.669, P = 0.74, obesity (0.592 vs. 0.610, P = 0.32, hypertriglyceridemia (0.661 vs. 0.671, P = 0.50 and hypoalphalipoproteinemia (0.624 vs. 0.633, P = 0.58 were similar. A total adiponectin level of 8.03 μg/ml was associated with a sensitivity of 57.6%, a specificity of 65.9%, a positive predictive value of 50.0%, a negative predictive value of 72.4%, and an accuracy of 62.7% for the diagnosis of IR. The corresponding figures for a HMWA value of 4.25 μg/dl were 59.6%, 67.1%, 51.8%, 73.7% and 64.2%. The area under the ROC curve of the SA index for the identification of IR was 0.622 [95% CI 0.554-0.691], obesity 0.613 [95% CI 0.536-0.689], hypertriglyceridemia 0.616 [95% CI 0.549-0.683], and hypoalphalipoproteinemia 0.606 [95% CI 0.535-0.677]. Conclusions Total adiponectin, HMWA and the SA index had similar utility for the identification of IR and metabolic disturbances.

  10. Study of clumping in the Cepheus OB 3 molecular cloud

    International Nuclear Information System (INIS)

    Carr, J.S.

    1987-01-01

    A portion of the Cep OB 3 molecular cloud has been mapped in the (C-13)O (1-0) line on a completely sampled grid with a 1.5-arcmin spacing. A total of 45 individual clouds, or clumps, have been identified in the map, with masses from 3 to 300 solar mass, sizes 3 pc or smaller, and mean densities of a few hundred/cu cm. Power-law correlations are found among the clump properties, namely, M proportional to R exp 2.5 and Delta(v) exp 0.24. These exponents differ somewhat from those found for similar correlations for molecular clouds in previous studies. Determination of the virial masses for the clumps shows that the clumps are not gravitationally bound and must be expanding on a time scale of about 1 Myr. Measurements of the (C-13)O (2-1) line give volume densities of 2000-5000. Comparisons of these densities with the mean volume densities from the (C-13)O (1-0) data suggest that the gas is clumped on a small scale with a volume filling factor of 0.04-0.10. 31 references

  11. In vivo comparison of various polymeric and low molecular mass inhibitors of intestinal P-glycoprotein.

    Science.gov (United States)

    Föger, Florian; Hoyer, Herbert; Kafedjiiski, Krum; Thaurer, Michael; Bernkop-Schnürch, Andreas

    2006-12-01

    Several polymers have been reported to modulate drug absorption by inhibition of intestinal P-glycoprotein (P-gp). The aim of the present study was to provide a direct in vivo comparison of delivery systems based on Pluronic P85, Myrj 52 and chitosan-4-thiobutylamidine (Ch-TBA) in vivo in rats, using rhodamine-123 (Rho-123) as representative P-gp substrate. Furthermore, the postulated low molecular mass P-gp inhibitors 6-mercaptopurine and reduced glutathione (GSH) were evaluated in vitro and in vivo. In vitro, the permeation enhancing effect of 6-mercaptopurine, GSH, Pluronic P85, Myrj 52, and the combination of Ch-TBA with GSH was evaluated by using freshly excised rat intestinal mucosa mounted in Ussing-type diffusion chambers. In comparison to buffer only, Rho-123 transport in presence of 100 microm 6-mercaptopurine, 0.5% (w/v) GSH, 0.5% (w/v) Pluronic P85, 0.5% (w/v) Myrj 52 and the combination of 0.5% (w/v) Ch-TBA/ 0.5% (w/v) GSH, was 2.1, 1.6, 1.9, 1.8, 3.0-fold improved, respectively. In vivo in rat, enteric-coated tablets based on Pluronic P85, Myrj 52 or Ch-TBA/GSH increased the area under the plasma concentration time curve (AUC(0-12)) of Rho-123 1.6-fold, 2.4-fold, 4.3-fold, respectively, in comparison to control only. Contrariwise, the low molecular mass excipients 6-mercaptopurine and GSH showed no significant effect in vivo at all. This in vivo study showed that polymeric P-gp inhibitors and especially the delivery system based on thiolated chitosan significantly increased the oral bioavailability of P-gp substrate Rho-123.

  12. Gas chromatography: mass selective detector

    International Nuclear Information System (INIS)

    Lapinskas, R.

    1988-01-01

    The mechanism of mass spectrometry technique directed for detecting molecular structures is described, with some considerations about its operational features. This mass spectrometer is used as a gas chromatography detector. (author)

  13. Sustained High Levels of Both Total and High Molecular Weight Adiponectin in Plasma during the Convalescent Phase of Haemorrhagic Fever with Renal Syndrome Are Associated with Disease Severity

    Directory of Open Access Journals (Sweden)

    Kang Tang

    2017-01-01

    Full Text Available Haemorrhagic fever with renal syndrome (HFRS is characterised by an uncontrolled immune response that causes vascular leakage. Adiponectin (APN is an adipocytokine involved in prorevascularisation and immunomodulation. To investigate the possible effects of APN in the pathogenesis of HFRS, total and high molecular weight (HMW APN levels in the plasma of patients with HFRS were quantified using enzyme-linked immunosorbent assay (ELISA. Compared with those in healthy controls, the plasma total and HMW APN levels in patients were elevated to different degrees from the fever onset and remained high at the convalescent phase. Consistent with these results, western blot analysis additionally showed that low molecular weight (LMW, middle molecular weight (MMW, and HMW APN levels were all elevated and contributed to the elevation of the total APN level. Importantly, sustained high levels of total and HMW APN at the convalescent phase were significantly higher in patients with critical disease than those in patients with mild or moderate disease. Moreover, total and HMW APN levels negatively correlated with white blood cell count and positively correlated with platelet count and serum albumin level. These results may provide insights into understanding the roles of total and HMW APN in the pathogenesis of HFRS.

  14. Low virial parameters in molecular clouds: Implications for high-mass star formation and magnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Kauffmann, Jens; Pillai, Thushara [Astronomy Department, California Institute of Technology, 1200 East California Boulevard, Pasadena, CA 91125 (United States); Goldsmith, Paul F., E-mail: jens.kauffmann@astro.caltech.edu, E-mail: tpillai@astro.caltech.edu [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Boulevard, Pasadena, CA 91109 (United States)

    2013-12-20

    Whether or not molecular clouds and embedded cloud fragments are stable against collapse is of utmost importance for the study of the star formation process. Only 'supercritical' cloud fragments are able to collapse and form stars. The virial parameter α = M {sub vir}/M, which compares the virial mass to the actual mass, provides one way to gauge stability against collapse. Supercritical cloud fragments are characterized by α ≲ 2, as indicated by a comprehensive stability analysis considering perturbations in pressure and density gradients. Past research has suggested that virial parameters α ≳ 2 prevail in clouds. This would suggest that collapse toward star formation is a gradual and relatively slow process and that magnetic fields are not needed to explain the observed cloud structure. Here, we review a range of very recent observational studies that derive virial parameters <<2 and compile a catalog of 1325 virial parameter estimates. Low values of α are in particular observed for regions of high-mass star formation (HMSF). These observations may argue for a more rapid and violent evolution during collapse. This would enable 'competitive accretion' in HMSF, constrain some models of 'monolithic collapse', and might explain the absence of high-mass starless cores. Alternatively, the data could point at the presence of significant magnetic fields ∼1 mG at high gas densities. We examine to what extent the derived observational properties might be biased by observational or theoretical uncertainties. For a wide range of reasonable parameters, our conclusions appear to be robust with respect to such biases.

  15. Measurement of total and free docetaxel concentration in human plasma by ultra-performance liquid chromatography-tandem mass spectrometry.

    Science.gov (United States)

    Rigo-Bonnin, Raül; Cobo-Sacristán, Sara; Gonzalo-Diego, Núria; Colom, Helena; Muñoz-Sánchez, Carmen; Urruticoechea, Ander; Falo, Catalina; Alía, Pedro

    2016-01-05

    Docetaxel is a semi-synthetic taxane with cytotoxic anti-neoplastic activity and, currently used as anticancer agent in several types of cancer. Docetaxel is highly bound to plasma proteins, and this significantly determines its clearance and activity. Therefore, measurement of free docetaxel in plasma is pharmacologically important when pharmacokinetics is investigated. We developed and validated chromatographic methods by ultra-performance liquid chromatography-tandem mass spectrometry to measure total and free docetaxel concentration in human plasma. The final validated methods involved liquid-liquid extraction followed by dryness under nitrogen evaporation. To measure free docetaxel concentration, sample preparation was preceded by ultrafiltration. Chromatographic separation was achieved using an Acquity(®) UPLC(®) BEH™ (2.1×100 mm id, 1.7 μm) reverse-phase C18 column at a flow rate of 0.4 mL/min, using isocratic elution mode containing ammonium acetate/formic acid in water/methanol (30:70 v/v) as mobile phase. Docetaxel and its internal standard (paclitaxel) were detected by electrospray ionization mass spectrometry in positive ion multiple reaction monitoring mode using mass-to-charge (m/z) transitions of 808.3→527.0 (quantifier) and 808.3→509.0 (qualifier); and 854.3→569.0 (quantifier) and 854,3→509,0 (qualifier), respectively. The run time per sample was 3.5 min. The limits of quantification were 1,95 and 0.42 μg/L and linearity was observed between 1.95 and 1000 and 0.42-100 μg/L for total and free docetaxel, respectively. Coefficients of variation and absolute relative biases were less than 13.8% and 10.0%. Recovery values were greater than 79.4%. Evaluation of the matrix effect showed ion suppression and no carry-over was observed. The validated methods could be useful for both therapeutic drug monitoring and pharmacokinetic studies. They could be applied to daily clinical laboratory practice to measure the concentration of total and free

  16. Chemometric Analysis of High Molecular Mass Glutenin Subunits and Image Data of Bread Crumb Structure from Croatian Wheat Cultivars

    OpenAIRE

    Zorica Jurković; Rezica Sudar; Damir Magdić; Daniela Horvat; Želimir Kurtanjek

    2002-01-01

    The aim of this work is to investigate functional relationships among wheat properties, high molecular mass (weight) (HMW) glutenin subunits and bread quality produced from eleven Croatian wheat cultivars by chemometric analysis. HMW glutenin subunits were fractionated by sodium dodecylsulfate polyacrylamid gel electrophoresis (SDS-PAGE) and subsequently analysed by scanning densitometry in order to quantify HMW glutenin fractions. Wheat properties are characterised by four variables: protein...

  17. In-situ Mass Spectrometric Determination of Molecular Structural Evolution at the Solid Electrolyte Interphase in Lithium-Ion Batteries

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Zihua; Zhou, Yufan; Yan, Pengfei; Vemuri, Venkata Rama Ses; Xu, Wu; Zhao, Rui; Wang, Xuelin; Thevuthasan, Suntharampillai; Baer, Donald R.; Wang, Chong M.

    2015-08-19

    Dynamic molecular evolution at solid/liquid electrolyte interface is always a mystery for a rechargeable battery due to the challenge to directly probe/observe the solid/liquid interface under reaction conditions, which in essence appears to be similarly true for all the fields involving solid/liquid phases, such as electrocatalysis, electrodeposition, biofuel conversion, biofilm, and biomineralization, We use in-situ liquid secondary ion mass spectroscopy (SIMS) for the first time to directly observe the molecular structural evolution at the solid electrode/liquid electrolyte interface for a lithium (Li)-ion battery under dynamic operating conditions. We have discovered that the deposition of Li metal on copper electrode leads to the condensation of solvent molecules around the electrode. Chemically, this layer of solvent condensate tends to deplete the salt anion and with low concentration of Li+ ions, which essentially leads to the formation of a lean electrolyte layer adjacent to the electrode and therefore contributes to the overpotential of the cell. This unprecedented molecular level dynamic observation at the solid electrode/liquid electrolyte interface provides vital chemical information that is needed for designing of better battery chemistry for enhanced performance, and ultimately opens new avenues for using liquid SIMS to probe molecular evolution at solid/liquid interface in general.

  18. RCW 36 in the Vela Molecular Ridge: Evidence for high-mass star-cluster formation triggered by cloud-cloud collision

    Science.gov (United States)

    Sano, Hidetoshi; Enokiya, Rei; Hayashi, Katsuhiro; Yamagishi, Mitsuyoshi; Saeki, Shun; Okawa, Kazuki; Tsuge, Kisetsu; Tsutsumi, Daichi; Kohno, Mikito; Hattori, Yusuke; Yoshiike, Satoshi; Fujita, Shinji; Nishimura, Atsushi; Ohama, Akio; Tachihara, Kengo; Torii, Kazufumi; Hasegawa, Yutaka; Kimura, Kimihiro; Ogawa, Hideo; Wong, Graeme F.; Braiding, Catherine; Rowell, Gavin; Burton, Michael G.; Fukui, Yasuo

    2018-05-01

    A collision between two molecular clouds is one possible candidate for high-mass star formation. The H II region RCW 36, located in the Vela molecular ridge, contains a young star cluster (˜ 1 Myr old) and two O-type stars. We present new CO observations of RCW 36 made with NANTEN2, Mopra, and ASTE using 12CO(J = 1-0, 2-1, 3-2) and 13CO(J = 2-1) emission lines. We have discovered two molecular clouds lying at the velocities VLSR ˜ 5.5 and 9 km s-1. Both clouds are likely to be physically associated with the star cluster, as verified by the good spatial correspondence among the two clouds, infrared filaments, and the star cluster. We also found a high intensity ratio of ˜ 0.6-1.2 for CO J = 3-2/1-0 toward both clouds, indicating that the gas temperature has been increased due to heating by the O-type stars. We propose that the O-type stars in RCW 36 were formed by a collision between the two clouds, with a relative velocity separation of 5 km s-1. The complementary spatial distributions and the velocity separation of the two clouds are in good agreement with observational signatures expected for O-type star formation triggered by a cloud-cloud collision. We also found a displacement between the complementary spatial distributions of the two clouds, which we estimate to be 0.3 pc assuming the collision angle to be 45° relative to the line-of-sight. We estimate the collision timescale to be ˜ 105 yr. It is probable that the cluster age found by Ellerbroek et al. (2013b, A&A, 558, A102) is dominated by the low-mass members which were not formed under the triggering by cloud-cloud collision, and that the O-type stars in the center of the cluster are explained by the collisional triggering independently from the low-mass star formation.

  19. Analysis of radioactive mixed hazardous waste using derivatization gas chromatography/mass spectrometry, liquid chromatography, and liquid chromatography/mass spectrometry

    International Nuclear Information System (INIS)

    Campbell, J.A.; Lerner, B.D.; Bean, R.M.; Grant, K.E.; Lucke, R.B.; Mong, G.M.; Clauss, S.A.

    1994-08-01

    Six samples of core segments from Tank 101-SY were analyzed for chelators, chelator fragments, and several carboxylic acids by derivatization gas chromatography/mass spectrometry. The major components detected were ethylenediaminetetraacetic acid, nitroso-iminodiacetic acid, nitrilotriacetic acid, citric acid, succinic acid, and ethylenediaminetriacetic acid. The chelator of highest concentration was ethylenediaminetetraacetic acid in all six samples analyzed. Liquid chromatography was used to quantitate low molecular weight acids including oxalic, formic, glycolic, and acetic acids, which are present in the waste as acid salts. From 23 to 61% of the total organic carbon in the samples analyzed was accounted for by these acids

  20. Effects of fruit and vegetable low molecular mass fractions on gene expression in gingival cells challenged with Prevotella intermedia and Actinomyces naeslundii

    NARCIS (Netherlands)

    Canesi, L.; Borghi, C.; Stauder, M.; Lingström, P.; Papetti, A.; Pratten, J.; Signoretto, C.; Spratt, D.A.; Wilson, M.; Zaura, E.; Pruzzo, C.

    2011-01-01

    Low molecular mass (LMM) fractions obtained from extracts of raspberry, red chicory, and Shiitake mushrooms have been shown to be an useful source of specific antibacterial, antiadhesion/coaggregation, and antibiofilm agent(s) that might be used for protection towards caries and gingivitis. In this

  1. Imaging mass spectrometry in drug development and toxicology.

    Science.gov (United States)

    Karlsson, Oskar; Hanrieder, Jörg

    2017-06-01

    During the last decades, imaging mass spectrometry has gained significant relevance in biomedical research. Recent advances in imaging mass spectrometry have paved the way for in situ studies on drug development, metabolism and toxicology. In contrast to whole-body autoradiography that images the localization of radiolabeled compounds, imaging mass spectrometry provides the possibility to simultaneously determine the discrete tissue distribution of the parent compound and its metabolites. In addition, imaging mass spectrometry features high molecular specificity and allows comprehensive, multiplexed detection and localization of hundreds of proteins, peptides and lipids directly in tissues. Toxicologists traditionally screen for adverse findings by histopathological examination. However, studies of the molecular and cellular processes underpinning toxicological and pathologic findings induced by candidate drugs or toxins are important to reach a mechanistic understanding and an effective risk assessment strategy. One of IMS strengths is the ability to directly overlay the molecular information from the mass spectrometric analysis with the tissue section and allow correlative comparisons of molecular and histologic information. Imaging mass spectrometry could therefore be a powerful tool for omics profiling of pharmacological/toxicological effects of drug candidates and toxicants in discrete tissue regions. The aim of the present review is to provide an overview of imaging mass spectrometry, with particular focus on MALDI imaging mass spectrometry, and its use in drug development and toxicology in general.

  2. TWO MASS DISTRIBUTIONS IN THE L 1641 MOLECULAR CLOUDS: THE HERSCHEL CONNECTION OF DENSE CORES AND FILAMENTS IN ORION A

    International Nuclear Information System (INIS)

    Polychroni, D.; Schisano, E.; Elia, D.; Molinari, S.; Turrini, D.; Rygl, K. L. J.; Benedettini, M.; Busquet, G.; Di Giorgio, A. M.; Pestalozzi, M.; Pezzuto, S.; Roy, A.; André, Ph.; Hennemann, M.; Hill, T.; Könyves, V.; Martin, P.; Di Francesco, J.; Arzoumanian, D.; Bontemps, S.

    2013-01-01

    We present Herschel survey maps of the L 1641 molecular clouds in Orion A. We extracted both the filaments and dense cores in the region. We identified which of the dense sources are proto- or pre-stellar, and studied their association with the identified filaments. We find that although most (71%) of the pre-stellar sources are located on filaments there, is still a significant fraction of sources not associated with such structures. We find that these two populations (on and off the identified filaments) have distinctly different mass distributions. The mass distribution of the sources on the filaments is found to peak at 4 M ☉ and drives the shape of the core mass function (CMF) at higher masses, which we fit with a power law of the form dN/dlogM∝M –1.4±0.4 . The mass distribution of the sources off the filaments, on the other hand, peaks at 0.8 M ☉ and leads to a flattening of the CMF at masses lower than ∼4 M ☉ . We postulate that this difference between the mass distributions is due to the higher proportion of gas that is available in the filaments, rather than in the diffuse cloud

  3. TWO MASS DISTRIBUTIONS IN THE L 1641 MOLECULAR CLOUDS: THE HERSCHEL CONNECTION OF DENSE CORES AND FILAMENTS IN ORION A

    Energy Technology Data Exchange (ETDEWEB)

    Polychroni, D. [Department of Astrophysics, University of Athens, Astronomy and Mechanics, Faculty of Physics, Panepistimiopolis, 15784 Zografos, Athens (Greece); Schisano, E.; Elia, D.; Molinari, S.; Turrini, D.; Rygl, K. L. J.; Benedettini, M.; Busquet, G.; Di Giorgio, A. M.; Pestalozzi, M.; Pezzuto, S. [Istituto di Astrofisica e Planetologia Spaziali (INAF-IAPS), via del Fosso del Cavaliere 100, I-00133 Roma (Italy); Roy, A.; André, Ph.; Hennemann, M.; Hill, T.; Könyves, V. [Laboratoire AIM, CEA/IRFU CNRS/INSU Université Paris Diderot, Paris-Saclay, F-91191 Gif-sur-Yvette (France); Martin, P. [Canadian Institute for Theoretical Astrophysics, University of Toronto, 60 St. George Street, Toronto, ON M5S 3H8 (Canada); Di Francesco, J. [National Research Council Canada, 5071 West Saanich Road, Victoria, BC V9E 2E7 (Canada); Arzoumanian, D. [IAS, CNRS (UMR 8617), Université Paris-Sud, Bâtiment 121, F-91400 Orsay (France); Bontemps, S., E-mail: dpolychroni@phys.uoa.gr [Université de Bordeaux, Laboratoire d' Astrophysique de Bordeaux, CNRS/INSU, UMR 5804, BP 89, F-33271, Floirac Cedex (France); and others

    2013-11-10

    We present Herschel survey maps of the L 1641 molecular clouds in Orion A. We extracted both the filaments and dense cores in the region. We identified which of the dense sources are proto- or pre-stellar, and studied their association with the identified filaments. We find that although most (71%) of the pre-stellar sources are located on filaments there, is still a significant fraction of sources not associated with such structures. We find that these two populations (on and off the identified filaments) have distinctly different mass distributions. The mass distribution of the sources on the filaments is found to peak at 4 M {sub ☉} and drives the shape of the core mass function (CMF) at higher masses, which we fit with a power law of the form dN/dlogM∝M {sup –1.4±0.4}. The mass distribution of the sources off the filaments, on the other hand, peaks at 0.8 M {sub ☉} and leads to a flattening of the CMF at masses lower than ∼4 M {sub ☉}. We postulate that this difference between the mass distributions is due to the higher proportion of gas that is available in the filaments, rather than in the diffuse cloud.

  4. New simultaneous thermogravimetry and modulated molecular beam mass spectrometry apparatus for quantitative thermal decomposition studies

    International Nuclear Information System (INIS)

    Behrens, R. Jr.

    1987-01-01

    A new type of instrument has been designed and constructed to measure quantitatively the gas phase species evolving during thermal decompositions. These measurements can be used for understanding the kinetics of thermal decomposition, determining the heats of formation and vaporization of high-temperature materials, and analyzing sample contaminants. The new design allows measurements to be made on the same time scale as the rates of the reactions being studied, provides a universal detection technique to study a wide range of compounds, gives quantitative measurements of decomposition products, and minimizes interference from the instrument on the measurements. The instrument design is based on a unique combination of thermogravimetric analysis (TGA), differential thermal analysis (DTA), and modulated beam mass spectroscopy (MBMS) which are brought together into a symbiotic relationship through the use of differentially pumped vacuum systems, modulated molecular beam techniques, and computer control and data-acquisition systems. A data analysis technique that calculates partial pressures in the reaction cell from the simultaneous microbalance force measurements and the modulated mass spectrometry measurements has been developed. This eliminates the need to know the ionization cross section, the ion dissociation channels, the quadrupole transmission, and the ion detector sensitivity for each thermal decomposition product prior to quantifying the mass spectral data. The operation of the instrument and the data analysis technique are illustrated with the thermal decomposition of contaminants from a precipitated palladium powder

  5. Automatic control of the NMB level in general anaesthesia with a switching total system mass control strategy.

    Science.gov (United States)

    Teixeira, Miguel; Mendonça, Teresa; Rocha, Paula; Rabiço, Rui

    2014-12-01

    This paper presents a model based switching control strategy to drive the neuromuscular blockade (NMB) level of patients undergoing general anesthesia to a predefined reference. A single-input single-output Wiener system with only two parameters is used to model the effect of two different muscle relaxants, atracurium and rocuronium, and a switching controller is designed based on a bank of total system mass control laws. Each of such laws is tuned for an individual model from a bank chosen to represent the behavior of the whole population. The control law to be applied at each instant corresponds to the model whose NMB response is closer to the patient's response. Moreover a scheme to improve the reference tracking quality based on the analysis of the patient's response, as well as, a comparison between the switching strategy and the Extended Kalman Kilter (EKF) technique are presented. The results are illustrated by means of several simulations, where switching shows to provide good results, both in theory and in practice, with a desirable reference tracking. The reference tracking improvement technique is able to produce a better reference tracking. Also, this technique showed a better performance than the (EKF). Based on these results, the switching control strategy with a bank of total system mass control laws proved to be robust enough to be used as an automatic control system for the NMB level.

  6. Tandem mass spectrometry at low kinetic energy

    International Nuclear Information System (INIS)

    Cooks, R.G.; Hand, O.W.

    1987-01-01

    Recent progress in mass spectrometry, as applied to molecular analysis, is reviewed with emphasis on tandem mass spectrometry. Tandem instruments use multiple analyzers (sector magnets, quadrupole mass filters and time-of-flight devices) to select particular molecules in ionic form, react them in the gas-phase and then record the mass, momenta or kinetic energies of their products. The capabilities of tandem mass spectrometry for identification of individual molecules or particular classes of compounds in complex mixtures are illustrated. Several different types of experiments can be run using a tandem mass spectrometer; all share the feature of sifting the molecular mixture being analyzed on the basis of chemical properties expressed in terms of ionic mass, kinetic energy or charge state. Applications of mass spectrometry to biological problems often depend upon desorption methods of ionization in which samples are bombarded with particle beams. Evaporation of preformed charged species from the condensed phase into the vacuum is a particularly effective method of ionization. It is suggested that the use of accelerator mass spectrometers be extended to include problems of molecular analysis. In such experiments, low energy tandem mass spectrometry conducted in the eV or keV range of energies, would be followed by further characterization of the production ion beam using high selective MeV collision processes

  7. Novel algorithm for simultaneous component detection and pseudo-molecular ion characterization in liquid chromatography–mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yufeng; Wang, Xiaoan; Wo, Siukwan [School of Pharmacy, Faculty of Medicine, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong (China); Ho, Hingman; Han, Quanbin [School of Chinese Medicine, Hong Kong Baptist University, 7 Baptist University Road, Kowloon Tong, Hong Kong (China); Fan, Xiaohui [College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058 (China); Zuo, Zhong, E-mail: joanzuo@cuhk.edu.hk [School of Pharmacy, Faculty of Medicine, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong (China)

    2015-01-01

    Highlights: • Novel stepwise component detection algorithm (SCDA) for LC–MS datasets. • New isotopic distribution and adduct-ion models for mass spectra. • Automatic component classification based on adduct-ion and isotopic distributions. - Abstract: Resolving components and determining their pseudo-molecular ions (PMIs) are crucial steps in identifying complex herbal mixtures by liquid chromatography–mass spectrometry. To tackle such labor-intensive steps, we present here a novel algorithm for simultaneous detection of components and their PMIs. Our method consists of three steps: (1) obtaining a simplified dataset containing only mono-isotopic masses by removal of background noise and isotopic cluster ions based on the isotopic distribution model derived from all the reported natural compounds in dictionary of natural products; (2) stepwise resolving and removing all features of the highest abundant component from current simplified dataset and calculating PMI of each component according to an adduct-ion model, in which all non-fragment ions in a mass spectrum are considered as PMI plus one or several neutral species; (3) visual classification of detected components by principal component analysis (PCA) to exclude possible non-natural compounds (such as pharmaceutical excipients). This algorithm has been successfully applied to a standard mixture and three herbal extract/preparations. It indicated that our algorithm could detect components’ features as a whole and report their PMI with an accuracy of more than 98%. Furthermore, components originated from excipients/contaminants could be easily separated from those natural components in the bi-plots of PCA.

  8. Novel algorithm for simultaneous component detection and pseudo-molecular ion characterization in liquid chromatography–mass spectrometry

    International Nuclear Information System (INIS)

    Zhang, Yufeng; Wang, Xiaoan; Wo, Siukwan; Ho, Hingman; Han, Quanbin; Fan, Xiaohui; Zuo, Zhong

    2015-01-01

    Highlights: • Novel stepwise component detection algorithm (SCDA) for LC–MS datasets. • New isotopic distribution and adduct-ion models for mass spectra. • Automatic component classification based on adduct-ion and isotopic distributions. - Abstract: Resolving components and determining their pseudo-molecular ions (PMIs) are crucial steps in identifying complex herbal mixtures by liquid chromatography–mass spectrometry. To tackle such labor-intensive steps, we present here a novel algorithm for simultaneous detection of components and their PMIs. Our method consists of three steps: (1) obtaining a simplified dataset containing only mono-isotopic masses by removal of background noise and isotopic cluster ions based on the isotopic distribution model derived from all the reported natural compounds in dictionary of natural products; (2) stepwise resolving and removing all features of the highest abundant component from current simplified dataset and calculating PMI of each component according to an adduct-ion model, in which all non-fragment ions in a mass spectrum are considered as PMI plus one or several neutral species; (3) visual classification of detected components by principal component analysis (PCA) to exclude possible non-natural compounds (such as pharmaceutical excipients). This algorithm has been successfully applied to a standard mixture and three herbal extract/preparations. It indicated that our algorithm could detect components’ features as a whole and report their PMI with an accuracy of more than 98%. Furthermore, components originated from excipients/contaminants could be easily separated from those natural components in the bi-plots of PCA

  9. Determination of Tributyltin in Seafood Based on Magnetic Molecularly Imprinted Polymers Coupled with High-Performance Liquid Chromatography-Inductively Coupled Plasma Mass Spectrometry

    Directory of Open Access Journals (Sweden)

    Hua Yang

    2017-01-01

    Full Text Available In this study, Fe3O4 was adopted as a carrier for surface molecular imprinting with two-stage polymerization. First, the functional monomer (methacrylic acid, MAA was modified on the surface of Fe3O4, which was then polymerized with the template molecule (tributyltin, TBT, cross linking agent (ethylene glycol dimethacrylate, EGDMA, and porogen (acetonitrile, hereby successfully preparing Fe3O4@MIPs prone to specifically identify TBT. The physical properties of Fe3O4@MIPs were then characterized, and adsorption and selection capacities were also assessed. Compared with conventional imprinting polymers, this magnetic molecular imprinting polymer (MIP displayed significantly increased and more specific adsorption. Meanwhile, its pretreatment was simpler and faster due to magnetic separation characteristics. Using magnetic MIPs as adsorbents for enrichment and separation, detection limit, recovery rate, and linear range were 1.0 ng g−1, 79.74–95.72%, and 5 ng g−1~1000 ng g−1, respectively, for a number of seafood samples. High-performance liquid chromatography-inductively coupled plasma mass spectrometry (HPLC-ICP-MS was used to analyze Tegillarca granosa, mussels, large yellow croaker, and other specimens, with recovery rates of 79.74–95.72% and RSD of 1.3%–4.7%. Overall, this method has a shorter total analysis time, lower detection limit, and wider linear range and can be more effectively applied to determine MAA in seawater and seafood.

  10. Dissecting plasmodesmata molecular composition by mass spectrometry-based proteomics.

    Directory of Open Access Journals (Sweden)

    Emmanuelle Maria Françoise Bayer

    2013-01-01

    Full Text Available In plants, the intercellular communication through the membranous channels called plasmodesmata (PD; singular plasmodesma plays pivotal roles in the orchestration of development, defence responses and viral propagation. PD are dynamic structures embedded in the plant cell wall that are defined by specialised domains of the endoplasmic reticulum and the plasma membrane. PD structure and unique functions are guaranteed by their particular molecular composition. Yet, up to recent years and despite numerous approaches such as mutant screens, immunolocalisation or screening of random cDNAs, only few PD proteins had been conclusively identified and characterised. A clear breakthrough in the search of PD constituents came from mass-spectrometry-based proteomic approaches coupled with subcellular fractionation strategies. Due to their position, firmly anchored in the extracellular matrix, PD are notoriously difficult to isolate for biochemical analysis. Proteomic-based approaches have therefore first relied on the use of cell wall fractions containing embedded PD then on free PD fractions whereby PD membranes were released from the walls by enzymatic degradation. To discriminate between likely contaminants and PD protein candidates, bioinformatics tools have often been used in combination with proteomic approaches. GFP fusion proteins of selected candidates have confirmed the PD association of several protein families. Here we review the accomplishments and limitations of the proteomic based strategies to unravel the functional and structural complexity of PD. We also discuss the role of the identified PD associated proteins.

  11. Dissecting plasmodesmata molecular composition by mass spectrometry-based proteomics.

    Science.gov (United States)

    Salmon, Magali S; Bayer, Emmanuelle M F

    2012-01-01

    In plants, the intercellular communication through the membranous channels called plasmodesmata (PD; singular plasmodesma) plays pivotal roles in the orchestration of development, defence responses, and viral propagation. PD are dynamic structures embedded in the plant cell wall that are defined by specialized domains of the endoplasmic reticulum (ER) and the plasma membrane (PM). PD structure and unique functions are guaranteed by their particular molecular composition. Yet, up to recent years and despite numerous approaches such as mutant screens, immunolocalization, or screening of random cDNAs, only few PD proteins had been conclusively identified and characterized. A clear breakthrough in the search of PD constituents came from mass-spectrometry-based proteomic approaches coupled with subcellular fractionation strategies. Due to their position, firmly anchored in the extracellular matrix, PD are notoriously difficult to isolate for biochemical analysis. Proteomic-based approaches have therefore first relied on the use of cell wall fractions containing embedded PD then on "free" PD fractions whereby PD membranes were released from the walls by enzymatic degradation. To discriminate between likely contaminants and PD protein candidates, bioinformatics tools have often been used in combination with proteomic approaches. GFP fusion proteins of selected candidates have confirmed the PD association of several protein families. Here we review the accomplishments and limitations of the proteomic-based strategies to unravel the functional and structural complexity of PD. We also discuss the role of the identified PD-associated proteins.

  12. THE CALIFORNIA MOLECULAR CLOUD

    International Nuclear Information System (INIS)

    Lada, Charles J.; Lombardi, Marco; Alves, Joao F.

    2009-01-01

    We present an analysis of wide-field infrared extinction maps of a region in Perseus just north of the Taurus-Auriga dark cloud complex. From this analysis we have identified a massive, nearby, but previously unrecognized, giant molecular cloud (GMC). Both a uniform foreground star density and measurements of the cloud's velocity field from CO observations indicate that this cloud is likely a coherent structure at a single distance. From comparison of foreground star counts with Galactic models, we derive a distance of 450 ± 23 pc to the cloud. At this distance the cloud extends over roughly 80 pc and has a mass of ∼ 10 5 M sun , rivaling the Orion (A) molecular cloud as the largest and most massive GMC in the solar neighborhood. Although surprisingly similar in mass and size to the more famous Orion molecular cloud (OMC) the newly recognized cloud displays significantly less star formation activity with more than an order of magnitude fewer young stellar objects than found in the OMC, suggesting that both the level of star formation and perhaps the star formation rate in this cloud are an order of magnitude or more lower than in the OMC. Analysis of extinction maps of both clouds shows that the new cloud contains only 10% the amount of high extinction (A K > 1.0 mag) material as is found in the OMC. This, in turn, suggests that the level of star formation activity and perhaps the star formation rate in these two clouds may be directly proportional to the total amount of high extinction material and presumably high density gas within them and that there might be a density threshold for star formation on the order of n(H 2 ) ∼ a few x 10 4 cm -3 .

  13. Molecular treatment of He++H collisions

    International Nuclear Information System (INIS)

    Macias, A.; Riera, A.; Yanez, M.

    1981-01-01

    Total cross sections for the reactions 4 He + (1s)+H(1s)→ 4 He + (1s)+H(2p), 4 He + (1s) + H(1s)→ 4 He(1s2p /sup 1,3/P)+H + are calculated in an impact-parameter formalism, for collision energies 0.5--30 keV, using a molecular approach. The molecular energies are calculated at large internuclear distances by a configuration-interaction method, and at short distances by a block-diagonalization method. The radial couplings between the molecular wave functions are evaluated exactly, and turn out to depend strongly on the choice of origin of electronic coordinates; as a consequence, the cross sections also depend on this choice. The effect of the anomalous rotational couplings which decrease like R -1 is shown to be negligible, and a method to integrate them is proposed in the Appendix. Choosing the center of mass as origin of electronic coordinates, we obtain good agreement with experimental data, but we find no a priori reason to favor this choice. As an important conclusion, the main effect of the so-called momentum-transfer problem, which is the origin dependence of the cross sections, is due to the form of the molecular wave functions at short internuclear distances

  14. Phylogenetic Analysis Using Protein Mass Spectrometry.

    Science.gov (United States)

    Ma, Shiyong; Downard, Kevin M; Wong, Jason W H

    2017-01-01

    Through advances in molecular biology, comparative analysis of DNA sequences is currently the cornerstone in the study of molecular evolution and phylogenetics. Nevertheless, protein mass spectrometry offers some unique opportunities to enable phylogenetic analyses in organisms where DNA may be difficult or costly to obtain. To date, the methods of phylogenetic analysis using protein mass spectrometry can be classified into three categories: (1) de novo protein sequencing followed by classical phylogenetic reconstruction, (2) direct phylogenetic reconstruction using proteolytic peptide mass maps, and (3) mapping of mass spectral data onto classical phylogenetic trees. In this chapter, we provide a brief description of the three methods and the protocol for each method along with relevant tools and algorithms.

  15. Albumin is synthesized in epididymis and aggregates in a high molecular mass glycoprotein complex involved in sperm-egg fertilization.

    Directory of Open Access Journals (Sweden)

    Kélen Fabíola Arroteia

    Full Text Available The epididymis has an important role in the maturation of sperm for fertilization, but little is known about the epididymal molecules involved in sperm modifications during this process. We have previously described the expression pattern for an antigen in epididymal epithelial cells that reacts with the monoclonal antibody (mAb TRA 54. Immunohistochemical and immunoblotting analyses suggest that the epitope of the epididymal antigen probably involves a sugar moiety that is released into the epididymal lumen in an androgen-dependent manner and subsequently binds to luminal sperm. Using column chromatography, SDS-PAGE with in situ digestion and mass spectrometry, we have identified the protein recognized by mAb TRA 54 in mouse epididymal epithelial cells. The ∼65 kDa protein is part of a high molecular mass complex (∼260 kDa that is also present in the sperm acrosomal vesicle and is completely released after the acrosomal reaction. The amino acid sequence of the protein corresponded to that of albumin. Immunoprecipitates with anti-albumin antibody contained the antigen recognized by mAb TRA 54, indicating that the epididymal molecule recognized by mAb TRA 54 is albumin. RT-PCR detected albumin mRNA in the epididymis and fertilization assays in vitro showed that the glycoprotein complex containing albumin was involved in the ability of sperm to recognize and penetrate the egg zona pellucida. Together, these results indicate that epididymal-derived albumin participates in the formation of a high molecular mass glycoprotein complex that has an important role in egg fertilization.

  16. Missing mass spectra in pp inelastic scattering at total energies of 23 GeV and 31 GeV

    CERN Document Server

    Albrow, M G; Barber, D P; Bogaerts, A; Bosnjakovic, B; Brooks, J R; Clegg, A B; Erné, F C; Gee, C N P; Locke, D H; Loebinger, F K; Murphy, P G; Rudge, A; Sens, Johannes C; Van der Veen, F

    1974-01-01

    Results are reported of measurements of the momentum spectra of protons emitted at small angles in inelastic reactions at the CERN ISR. The data are for total energies s/sup 1///sub 2/ of 23 GeV and 31 GeV. The structure of the peak at low values of the missing mass M (of the system recoiling against the observed proton) is studied. The missing mass distributions have the form (M/sup 2/)-/sup B(t)/ where t is the four-momentum transfer squared. B(t) drops from 0.98+or-0.06 at t=-0.15 GeV/sup 2/ to 0.20+or-0.15 at t=-1.65 GeV/sup 2/. The results are compared with a simple triple-Regge formula. (12 refs).

  17. The ratio of high-molecular weight adiponectin and total adiponectin differs in preterm and term infants.

    Science.gov (United States)

    Yoshida, Tomohide; Nagasaki, Hiraku; Asato, Yoshihide; Ohta, Takao

    2009-05-01

    Adiponectin consists of three subspecies (high-, middle- and low-molecular weight adiponectin). Among these, high-molecular weight adiponectin (H-adn) is suggested to be an active form of this protein. To assess the relationship between H-adn and postnatal growth in preterm infants (PIs), serum H-adn and total adiponectin (T-adn) were measured in 46 PIs at birth and at corrected term, and 26 term infants (TI) at birth. T-adn and H-adn concentrations, and the ratio of H-adn to T-adn (H/T-adn) were significantly greater in TI and PI at corrected term than in PI at birth (p adn and H-adn concentrations in PI at corrected term were similar to those in TI, but H/T-adn in PI at corrected term was less than that in TI (p adn and serum concentrations of T- and H-adn in PI at corrected term were different from those in TI. These data suggest that quality of early postnatal growth in PIs is different from that in normally developed TI. Postnatal growth accompanying adipose tissue similar to TI may be important for PI to prevent future development of cardiovascular disease.

  18. Differential screening and mass mapping of proteins from premalignant and cancer cell lines using nonporous reversed-phase HPLC coupled with mass spectrometric analysis.

    Science.gov (United States)

    Chong, B E; Hamler, R L; Lubman, D M; Ethier, S P; Rosenspire, A J; Miller, F R

    2001-03-15

    Nonporous (NPS) RP-HPLC has been used to rapidly separate proteins from whole cell lysates of human breast cell lines. The nonporous separation involves the use of hard-sphere silica beads of 1.5-microm diameter coated with C18, which can be used to separate proteins ranging from 5 to 90 kDa. Using only 30-40 microg of total protein, the protein molecular weights are detectable on-line using an ESI-oaTOF MS. Of hundreds of proteins detected in this mass range, approxinately 75-80 are more highly expressed. The molecular weight profiles can be displayed as a mass map analogous to a virtual "1-D gel" and differentially expressed proteins can be compared by image analysis. The separated proteins can also be detected by UV absorption and differentially expressed proteins quantified. The eluting proteins can be collected in the liquid phase and the molecular weight and peptide maps determined by MALDI-TOF MS for identification. It is demonstrated that the expressed protein profiles change during neoplastic progression and that many oncoproteins are readily detected. It is also shown that the response of premalignant cancer cells to estradiol can be rapidly screened by this method, demonstrating significant changes in response to an external agent. Ultimately, the proteins can be studied by peptide mapping to search for posttranslational modifications of the oncoproteins accompanying progression.

  19. Advantages and Challenges of Dried Blood Spot Analysis by Mass Spectrometry Across the Total Testing Process

    Science.gov (United States)

    Zakaria, Rosita; Allen, Katrina J.; Koplin, Jennifer J.; Roche, Peter

    2016-01-01

    Introduction Through the introduction of advanced analytical techniques and improved throughput, the scope of dried blood spot testing utilising mass spectrometric methods, has broadly expanded. Clinicians and researchers have become very enthusiastic about the potential applications of dried blood spot based mass spectrometric applications. Analysts on the other hand face challenges of sensitivity, reproducibility and overall accuracy of dried blood spot quantification. In this review, we aim to bring together these two facets to discuss the advantages and current challenges of non-newborn screening applications of dried blood spot quantification by mass spectrometry. Methods To address these aims we performed a key word search of the PubMed and MEDLINE online databases in conjunction with individual manual searches to gather information. Keywords for the initial search included; “blood spot” and “mass spectrometry”; while excluding “newborn”; and “neonate”. In addition, databases were restricted to English language and human specific. There was no time period limit applied. Results As a result of these selection criteria, 194 references were identified for review. For presentation, this information is divided into: 1) clinical applications; and 2) analytical considerations across the total testing process; being pre-analytical, analytical and post-analytical considerations. Conclusions DBS analysis using MS applications is now broadly applied, with drug monitoring for both therapeutic and toxicological analysis being the most extensively reported. Several parameters can affect the accuracy of DBS measurement and further bridge experiments are required to develop adjustment rules for comparability between dried blood spot measures and the equivalent serum/plasma values. Likewise, the establishment of independent reference intervals for dried blood spot sample matrix is required. PMID:28149263

  20. Interferometric Mapping of Perseus Outflows with MASSES

    Science.gov (United States)

    Stephens, Ian; Dunham, Michael; Myers, Philip C.; MASSES Team

    2017-01-01

    The MASSES (Mass Assembly of Stellar Systems and their Evolution with the SMA) survey, a Submillimeter Array (SMA) large-scale program, is mapping molecular lines and continuum emission about the 75 known Class 0/I sources in the Perseus Molecular Cloud. In this talk, I present some of the key results of this project, with a focus on the CO(2-1) maps of the molecular outflows. In particular, I investigate how protostars inherit their rotation axes from large-scale magnetic fields and filamentary structure.

  1. Investigation of naproxen drug using mass spectrometry, thermal analyses and semi-empirical molecular orbital calculation

    Directory of Open Access Journals (Sweden)

    M.A. Zayed

    2017-03-01

    Full Text Available Naproxen (C14H14O3 is a non-steroidal anti-inflammatory drug (NSAID. It is important to investigate its structure to know the active groups and weak bonds responsible for medical activity. In the present study, naproxen was investigated by mass spectrometry (MS, thermal analysis (TA measurements (TG/DTG and DTA and confirmed by semi empirical molecular orbital (MO calculation, using PM3 procedure. These calculations included, bond length, bond order, bond strain, partial charge distribution, ionization energy and heat of formation (ΔHf. The mass spectra and thermal analysis fragmentation pathways were proposed and compared to select the most suitable scheme representing the correct fragmentation pathway of the drug in both techniques. The PM3 procedure reveals that the primary cleavage site of the charged molecule is the rupture of the COOH group (lowest bond order and high strain which followed by CH3 loss of the methoxy group. Thermal analysis of the neutral drug reveals a high response to the temperature variation with very fast rate. It decomposed in several sequential steps in the temperature range 80–400 °C. These mass losses appear as two endothermic and one exothermic peaks which required energy values of 255.42, 10.67 and 371.49 J g−1 respectively. The initial thermal ruptures are similar to that obtained by mass spectral fragmentation (COOH rupture. It was followed by the loss of the methyl group and finally by ethylene loss. Therefore, comparison between MS and TA helps in selection of the proper pathway representing its fragmentation. This comparison is successfully confirmed by MO-calculation.

  2. Photoelectron photoion molecular beam spectroscopy

    International Nuclear Information System (INIS)

    Trevor, D.J.

    1980-12-01

    The use of supersonic molecular beams in photoionization mass spectroscopy and photoelectron spectroscopy to assist in the understanding of photoexcitation in the vacuum ultraviolet is described. Rotational relaxation and condensation due to supersonic expansion were shown to offer new possibilities for molecular photoionization studies. Molecular beam photoionization mass spectroscopy has been extended above 21 eV photon energy by the use of Stanford Synchrotron Radiation Laboratory (SSRL) facilities. Design considerations are discussed that have advanced the state-of-the-art in high resolution vuv photoelectron spectroscopy. To extend gas-phase studies to 160 eV photon energy, a windowless vuv-xuv beam line design is proposed

  3. Identification of clinically relevant Corynebacterium strains by Api Coryne, MALDI-TOF-mass spectrometry and molecular approaches.

    Science.gov (United States)

    Alibi, S; Ferjani, A; Gaillot, O; Marzouk, M; Courcol, R; Boukadida, J

    2015-09-01

    We evaluated the Bruker Biotyper matrix-assisted laser desorption ionization-time of flight (MALDI-TOF) mass spectrometry (MS) for the identification of 97 Corynebacterium clinical in comparison to identification strains by Api Coryne and MALDI-TOF-MS using 16S rRNA gene and hypervariable region of rpoB genes sequencing as a reference method. C. striatum was the predominant species isolated followed by C. amycolatum. There was an agreement between Api Coryne strips and MALDI-TOF-MS identification in 88.65% of cases. MALDI-TOF-MS was unable to differentiate C. aurimucosum from C. minutissimum and C. minutissimum from C. singulare but reliably identify 92 of 97 (94.84%) strains. Two strains remained incompletely identified to the species level by MALDI-TOF-MS and molecular approaches. They belonged to Cellulomonas and Pseudoclavibacter genus. In conclusion, MALDI-TOF-MS is a rapid and reliable method for the identification of Corynebacterium species. However, some limits have been noted and have to be resolved by the application of molecular methods. Copyright © 2015. Published by Elsevier SAS.

  4. Determination of low-molecular-weight dicarboxylic acids in atmospheric aerosols by injection-port derivatization and gas chromatography-mass spectrometry.

    Science.gov (United States)

    Hsu, Ching-Lin; Ding, Wang-Hsien

    2009-12-15

    A rapid and environmental-friendly injection-port derivatization with gas chromatography-mass spectrometry (GC-MS) method was developed to determine selected low-molecular weight (LMW) dicarboxylic acids (from C2 to C10) in atmospheric aerosol samples. The parameters related to the derivatization process (i.e., type of ion-pair reagent, injection-port temperature and concentration of ion-pair reagent) were optimized. Tetrabutylammonium hydroxide (TBA-OH) 20 mM in methanol gave excellent yield for di-butyl ester dicarboxylate derivatives at injection-port temperature at 300 degrees C. Solid-phase extraction (SPE) method instead of rotary evaporation was used to concentrate analytes from filter extracts. The recovery from filter extracts ranged from 78 to 95% with relative standard deviation (RSD) less than 12%. Limits of quantitation (LOQs) ranged from 25 to 250 pg/m(3). The concentrations of di-carboxylated C2-C5 and total C6-C10 in particles of atmospheric aerosols ranged from 91.9 to 240, 11.3 to 56.7, 9.2 to 49.2, 8.7 to 35.3 and n.d. to 37.8 ng/m(3), respectively. Oxalic acid (C2) was the dominant LMW-dicarboxylic acids detected in aerosol samples. The quantitative results were comparable to the results obtained by the off-line derivatization.

  5. Mass spectrometry in life science research.

    Science.gov (United States)

    Lehr, Stefan; Markgraf, Daniel

    2016-12-01

    Investigating complex signatures of biomolecules by mass spectrometry approaches has become indispensable in molecular life science research. Nowadays, various mass spectrometry-based omics technologies are available to monitor qualitative and quantitative changes within hundreds or thousands of biological active components, including proteins/peptides, lipids and metabolites. These comprehensive investigations have the potential to decipher the pathophysiology of disease development at a molecular level and to monitor the individual response of pharmacological treatment or lifestyle intervention.

  6. Glass transition and the rigid amorphous phase in semicrystalline blends of bacterial polyhydroxybutyrate PHB with low molecular mass atactic R,S-PHB-diol

    NARCIS (Netherlands)

    Hoehne, G.W.H.

    2004-01-01

    The glass transition and the crystallinity of blends of isotactic bacterial PHB and low molecular mass atactic R, S-PHB-diols was investigated by means of differential scanning calorimetry (DSC), temperature-modulated DSC and dielectric spectroscopy. It was found that (i) Tg of crystallized blends

  7. Equivalent molecular mass of cytosolic and nuclear forms of Ah receptor from Hepa-1 cells determined by photoaffinity labeling with 2,3,7,8-[3H]tetrachlorodibenzo-p-dioxin

    International Nuclear Information System (INIS)

    Prokipcak, R.D.; Okey, A.B.

    1990-01-01

    The structure of the Ah receptor previously has been extensively characterized by reversible binding of the high affinity ligand 2,3,7,8-tetrachlorodibenzo-p-dioxin. We report the use of [ 3 H]2,3,7,8-tetrachlorodibenzo-p-dioxin as a photoaffinity ligand for Ah receptor from the mouse hepatoma cell line Hepa-1c1c9. Both cytosolic and nuclear forms of Ah receptor could be specifically photoaffinity-labeled, which allowed determination of molecular mass for the two forms under denaturing conditions. After analysis by fluorography of polyacrylamide gels run in the presence of sodium dodecyl sulfate, molecular mass for the cytosolic form of Ah receptor was estimated at 92,000 +/- 4,300 and that for the nuclear form was estimated at 93,500 +/- 3,400. Receptor in mixture of cytosol and nuclear extract (each labeled separately with [ 3 H]2,3,7,8-tetrachlorodibenzo-p-dioxin) migrated as a single band. These results are consistent with the presence of a common ligand-binding subunit of identical molecular mass in both cytosolic and nuclear complexes

  8. Mass Spectrometry Imaging of low Molecular Weight Compounds in Garlic (Allium sativum L.) with Gold Nanoparticle Enhanced Target.

    Science.gov (United States)

    Misiorek, Maria; Sekuła, Justyna; Ruman, Tomasz

    2017-11-01

    Garlic (Allium sativum) is the subject of many studies due to its numerous beneficial properties. Although compounds of garlic have been studied by various analytical methods, their tissue distributions are still unclear. Mass spectrometry imaging (MSI) appears to be a very powerful tool for the identification of the localisation of compounds within a garlic clove. Visualisation of the spatial distribution of garlic low-molecular weight compounds with nanoparticle-based MSI. Compounds occurring on the cross-section of sprouted garlic has been transferred to gold-nanoparticle enhanced target (AuNPET) by imprinting. The imprint was then subjected to MSI analysis. The results suggest that low molecular weight compounds, such as amino acids, dipeptides, fatty acids, organosulphur and organoselenium compounds are distributed within the garlic clove in a characteristic manner. It can be connected with their biological functions and metabolic properties in the plant. New methodology for the visualisation of low molecular weight compounds allowed a correlation to be made between their spatial distribution within a sprouted garlic clove and their biological function. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

  9. Small renal masses: The molecular markers associated with outcome of patients with kidney tumors 7 cm or less

    Science.gov (United States)

    Spirina, L. V.; Usynin, Y. A.; Kondakova, I. V.; Yurmazov, Z. A.; Slonimskaya, E. M.; Pikalova, L. V.

    2016-08-01

    The investigation of molecular mechanisms of tumor cell behavior in small renal masses is required to achieve the better cancer survival. The aim of the study is to find molecular markers associated with outcome of patients with kidney tumors 7 cm or less. A homogenous group of 20 patients T1N0M0-1 (mean age 57.6 ± 2.2 years) with kidney cancer was selected for the present analysis. The content of transcription and growth factors was determined by ELISA. The levels of AKT-mTOR signaling pathway components were measured by Western blotting analysis. The molecular markers associated with unfavorable outcome of patients with kidney tumors 7 cm or less were high levels of NF-kB p50, NF-kB p65, HIF-1, HIF-2, VEGF and CAIX. AKT activation with PTEN loss also correlated with the unfavorable outcome of kidney cancer patients with tumor size 7 cm or less. It is observed that the biological features of kidney cancer could predict the outcome of patients.

  10. Profiling of the Molecular Weight and Structural Isomer Abundance of Macroalgae-Derived Phlorotannins

    Directory of Open Access Journals (Sweden)

    Natalie Heffernan

    2015-01-01

    Full Text Available Phlorotannins are a group of complex polymers of phloroglucinol (1,3,5-trihydroxybenzene unique to macroalgae. These phenolic compounds are integral structural components of the cell wall in brown algae, but also play many secondary ecological roles such as protection from UV radiation and defense against grazing. This study employed Ultra Performance Liquid Chromatography (UPLC with tandem mass spectrometry to investigate isomeric complexity and observed differences in phlorotannins derived from macroalgae harvested off the Irish coast (Fucus serratus, Fucus vesiculosus, Himanthalia elongata and Cystoseira nodicaulis. Antioxidant activity and total phenolic content assays were used as an index for producing phlorotannin fractions, enriched using molecular weight cut-off dialysis with subsequent flash chromatography to profile phlorotannin isomers in these macroalgae. These fractions were profiled using UPLC-MS with multiple reaction monitoring (MRM and the level of isomerization for specific molecular weight phlorotannins between 3 and 16 monomers were determined. The majority of the low molecular weight (LMW phlorotannins were found to have a molecular weight range equivalent to 4–12 monomers of phloroglucinol. The level of isomerization within the individual macroalgal species differed, resulting in substantially different numbers of phlorotannin isomers for particular molecular weights. F. vesiculosus had the highest number of isomers of 61 at one specific molecular mass, corresponding to 12 phloroglucinol units (PGUs. These results highlight the complex nature of these extracts and emphasize the challenges involved in structural elucidation of these compounds.

  11. Profiling the indole alkaloids in yohimbe bark with ultra-performance liquid chromatography coupled with ion mobility quadrupole time-of-flight mass spectrometry.

    Science.gov (United States)

    Sun, Jianghao; Baker, Andrew; Chen, Pei

    2011-09-30

    An ultra-performance liquid chromatography/ion mobility quadrupole time-of-flight mass spectrometry (UPLC/IM-QTOF-MS) method was developed for profiling the indole alkaloids in yohimbe bark. Many indole alkaloids with the yohimbine or ajmalicine core structure, plus methylated, oxidized and reduced species, were characterized. Common fragments and mass differences are described. It was shown that the use of IMS could provide another molecular descriptor, i.e. molecular shape by rotationally averaged collision cross-section; this is of great value for identification of constituents when reference materials are usually not available. Using the combination of high resolution (~40000) accurate mass measurement with time-aligned parallel (TAP) fragmentation, MS(E) (where E represents collision energy), ion mobility mass spectrometry (IMS) and UPLC chromatography, a total 55 indole alkaloids were characterized and a few new indole alkaloids are reported for the first time. Published in 2011 by John Wiley & Sons, Ltd.

  12. Measurement of the photon-proton total cross section at a center-of-mass energy of 209 GeV at HERA

    International Nuclear Information System (INIS)

    Chekanov, S.; Derrick, M.; Krakauer, D.; Magill, S.; Musgrave, B.; Pellegrino, A.; Repond, J.; Yoshida, R.; Mattingly, M.C.K.; Antonioli, P.; Bari, G.; Basile, M.; Bellagamba, L.; Boscherini, D.; Bruni, A.; Bruni, G.; Cara Romeo, G.; Cifarelli, L.; Cindolo, F.; Contin, A.; Corradi, M.; De Pasquale, S.; Giusti, P.; Iacobucci, G.; Levi, G.; Margotti, A.; Massam, T.; Nania, R.; Palmonari, F.; Pesci, A.; Sartorelli, G.; Zichichi, A.; Aghuzumtsyan, G.; Bartsch, D.; Brock, I.; Crittenden, J.; Goers, S.; Hartmann, H.; Hilger, E.; Irrgang, P.; Jakob, H.-P.; Kappes, A.; Katz, U.F.; Kerger, R.; Kind, O.; Paul, E.; Rautenberg, J.; Renner, R.; Schnurbusch, H.; Stifutkin, A.; Tandler, J.; Voss, K.C.; Weber, A.; Wessoleck, H.; Bailey, D.S.; Brook, N.H.; Cole, J.E.; Foster, B.; Heath, G.P.; Heath, H.F.; Robins, S.; Rodrigues, E.; Scott, J.; Tapper, R.J.; Wing, M.; Capua, M.; Mastroberardino, A.; Schioppa, M.; Susinno, G.; Jeoung, H.Y.; Kim, J.Y.; Lee, J.H.; Lim, I.T.; Ma, K.J.; Pac, M.Y.; Caldwell, A.; Helbich, M.; Liu, X.; Mellado, B.; Paganis, S.; Schmidke, W.B.; Sciulli, F.; Chwastowski, J.; Eskreys, A.; Figiel, J.; Olkiewicz, K.; Przybycien, M.B.; Stopa, P.; Zawiejski, L.; Bednarek, B.; Grabowska-Bold, I.; Jelen, K.; Kisielewska, D.; Kowal, A.M.; Kowal, M.; Kowalski, T.; Mindur, B.; Przybycien, M.; Rulikowska-Zarebska, E.; Suszycki, L.; Szuba, D.; Szuba, J.; Kotanski, A.; Slominski, W.; Bauerdick, L.A.T.; Behrens, U.; Borras, K.; Chiochia, V.; Dannheim, D.; Desler, K.; Drews, G.; Fourletova, J.; Fox-Murphy, A.; Fricke, U.; Geiser, A.; Goebel, F.; Goettlicher, P.; Graciani, R.; Haas, T.; Hain, W.; Hartner, G.F.; Hillert, S.; Koetz, U.; Kowalski, H.; Labes, H.; Lelas, D.; Loehr, B.; Mankel, R.; Martens, J.; Martinez, M.; Moritz, M.; Notz, D.; Petrucci, M.C.; Polini, A.; Schneekloth, U.; Selonke, F.; Stonjek, S.; Surrow, B.; Whitmore, J.J.; Wichmann, R.; Wolf, G.; Youngman, C.; Zeuner, W.; Coldewey, C.; Lopez-Duran Viani, A.; Meyer, A.; Schlenstedt, S.; Barbagli, G.; Gallo, E.; Genta, C.; Pelfer, P.G.; Bamberger, A.; Benen, A.; Coppola, N.; Markun, P.; Raach, H.; Woelfle, S.; Bell, M.; Bussey, P.J.; Doyle, A.T.; Glasman, C.; Hanlon, S.; Lee, S.W.; Lupi, A.; McCance, G.J.; Saxon, D.H.; Skillicorn, I.O.; Bodmann, B.; Holm, U.; Salehi, H.; Wick, K.; Ziegler, A.; Ziegler, Ar.; Carli, T.; Gialas, I.; Klimek, K.; Lohrmann, E.; Milite, M.; Collins-Tooth, C.; Foudas, C.; Goncalo, R.; Long, K.R.; Metlica, F.; Miller, D.B.; Tapper, A.D.; Walker, R.; Cloth, P.; Filges, D.; Kuze, M.; Nagano, K.; Tokushuku, K.; Yamada, S.; Yamazaki, Y.; Barakbaev, A.N.; Boos, E.G.; Pokrovskiy, N.S.; Zhautykov, B.O.; Ahn, S.H.; Lee, S.B.; Park, S.K.; Lim, H.; Son, D.; Barreiro, F.; Garcia, G.; Gonzalez, O.; Labarga, L.; del Peso, J.; Redondo, I.; Terron, J.; Vazquez, M.; Barbi, M.; Bertolin, A.; Corriveau, F.; Ochs, A.; Padhi, S.; Stairs, D.G.; St-Laurent, M.; Tsurugai, T.; Antonov, A.; Bashkirov, V.; Danilov, P.; Dolgoshein, B.A.; Gladkov, D.; Sosnovtsev, V.; Suchkov, S.; Dementiev, R.K.; Ermolov, P.F.; Golubkov, Yu.A.; Katkov, I.I.; Khein, L.A.; Korotkova, N.A.; Korzhavina, I.A.; Kuzmin, V.A.; Levchenko, B.B.; Lukina, O.Yu.; Proskuryakov, A.S.; Shcheglova, L.M.; Solomin, A.N.; Vlasov, N.N.; Zotkin, S.A.; Bokel, C.; Engelen, J.; Grijpink, S.; Koffeman, E.; Kooijman, P.; Maddox, E.; Schagen, S.; Tassi, E.; Tiecke, H.; Tuning, N.; Velthuis, J.J.; Wiggers, L.; de Wolf, E.; Bruemmer, N.; Bylsma, B.; Durkin, L.S.; Gilmore, J.; Ginsburg, C.M.; Kim, C.L.; Ling, T.Y.; Boogert, S.; Cooper-Sarkar, A.M.; Devenish, R.C.E.; Ferrando, J.; Matsushita, T.; Rigby, M.; Ruske, O.; Sutton, M.R.; Walczak, R.; Brugnera, R.; Carlin, R.; Dal Corso, F.; Dusini, S.; Garfagnini, A.; Limentani, S.; Longhin, A.; Parenti, A.; Posocco, M.; Stanco, L.; Turcato, M.; Adamczyk, L.; Oh, B.Y.; Saull, P.R.B.; Iga, Y.; D'Agostini, G.; Marini, G.; Nigro, A.; Cormack, C.; Hart, J.C.; McCubbin, N.A.; Heusch, C.; Park, I.H.; Pavel, N.; Abramowicz, H.; Dagan, S.; Gabareen, A.; Kananov, S.; Kreisel, A.; Levy, A.; Abe, T.; Fusayasu, T.; Kohno, T.; Umemori, K.; Yamashita, T.; Hamatsu, R.; Hirose, T.; Inuzuka, M.; Kitamura, S.; Matsuzawa, K.; Nishimura, T.; Arneodo, M.; Cartiglia, N.; Cirio, R.; Costa, M.; Ferrero, M.I.; Maselli, S.; Monaco, V.; Peroni, C.; Ruspa, M.; Sacchi, R.; Solano, A.; Staiano, A.; Galea, R.; Koop, T.; Levman, G.M.; Martin, J.F.; Mirea, A.; Sabetfakhri, A.; Butterworth, J.M.; Gwenlan, C.; Hall-Wilton, R.; Hayes, M.E.; Heaphy, E.A.; Jones, T.W.; Lane, J.B.; Lightwood, M.S.; West, B.J.; Ciborowski, J.; Ciesielski, R.; Grzelak, G.; Nowak, R.J.; Pawlak, J.M.; Smalska, B.; Sztuk, J.; Tymieniecka, T.; Ukleja, A.; Ukleja, J.; Zakrzewski, J.A.; Zarnecki, A.F.; Adamus, M.; Plucinski, P.; Eisenberg, Y.; Gladilin, L.K.; Hochman, D.; Karshon, U.; Breitweg, J.; Chapin, D.; Cross, R.; Kcira, D.; Lammers, S.; Reeder, D.D.; Savin, A.A.; Smith, W.H.; Deshpande, A.; Dhawan, S.; Hughes, V.W.; Straub, P.B.; Bhadra, S.; Catterall, C.D.; Fourletov, S.; Menary, S.; Soares, M.; Standage, J.

    2002-01-01

    The photon-proton total cross section has been measured in the process e + p→e + γp→e + X with the ZEUS detector at HERA. Events were collected with photon virtuality Q 2 2 and average γp center-of-mass energy W γp =209 GeV in a dedicated run, designed to control systematic effects, with an integrated luminosity of 49 nb -1 . The measured total cross section is σ tot γp =174±1 (stat.)±13 (syst.) μb. The energy dependence of the cross section is compatible with parameterizations of high-energy pp and pp-bar data

  13. Mass spectrometry for the elucidation of the subtle molecular structure of biodegradable polymers and their degradation products.

    Science.gov (United States)

    Kowalczuk, Marek; Adamus, Grażyna

    2016-01-01

    Contemporary reports by Polish authors on the application of mass spectrometric methods for the elucidation of the subtle molecular structure of biodegradable polymers and their degradation products will be presented. Special emphasis will be given to natural aliphatic (co)polyesters (PHA) and their synthetic analogues, formed through anionic ring-opening polymerization (ROP) of β-substituted β-lactones. Moreover, the application of MS techniques for the evaluation of the structure of biodegradable polymers obtained in ionic and coordination polymerization of cyclic ethers and esters as well as products of step-growth polymerization, in which bifunctional or multifunctional monomers react to form oligomers and eventually long chain polymers, will be discussed. Furthermore, the application of modern MS techniques for the assessment of polymer degradation products, frequently bearing characteristic end groups that can be revealed and differentiated by MS, will be discussed within the context of specific degradation pathways. Finally, recent Polish accomplishments in the area of mass spectrometry will be outlined. © 2015 Wiley Periodicals, Inc.

  14. Hyphenation of a carbon analyzer to photo-ionization mass spectrometry to unravel the organic composition of particulate matter on a molecular level.

    Science.gov (United States)

    Grabowsky, Jana; Streibel, Thorsten; Sklorz, Martin; Chow, Judith C; Watson, John G; Mamakos, Athanasios; Zimmermann, Ralf

    2011-12-01

    The carbonaceous fraction of airborne particulate matter (PM) is of increasing interest due to the adverse health effects they are linked to. Its analytical ascertainment on a molecular level is still challenging. Hence, analysis of carbonaceous fractions is often carried out by determining bulk parameters such as the overall content of organic compounds (OC) and elemental carbon (EC) as well as the total carbon content, TC (sum of OC and EC), however, no information about the individual substances or substance classes, of which the single fractions consist can be obtained. In this work, a carbon analyzer and a photo-ionization time-of-flight mass spectrometer (PI-TOF-MS) were hyphenated to investigate individual compounds especially from the OC fractions. The carbon analyzer enables the stepwise heating of particle samples and provides the bulk parameters. With the PI-TOF-MS, it is possible to detect the organic compounds released during the single-temperature steps due to soft ionization and fast detection of the molecular ions. The hyphenation was designed, built up, characterized by standard substances, and applied to several kinds of samples, such as ambient aerosol, gasoline, and diesel emission as well as wood combustion emission samples. The ambient filter sample showed a strong impact of wood combustion markers. This was revealed by comparison to the product pattern of the similar analysis of pure cellulose and lignin and the wood combustion PM. At higher temperatures (450 °C), a shift to smaller molecules occurred due to the thermal decomposition of larger structures of oligomeric or polymeric nature comparable to lignocelluloses and similar oxygenated humic-like substances. Finally, particulate matter from gasoline and diesel containing 10% biodiesel vehicle exhaust has been analyzed. Gasoline-derived PM exhibited large polycyclic aromatic hydrocarbons, whereas diesel PM showed a much higher total organic content. The detected pattern revealed a strong

  15. The atomic and molecular content of disks around very low-mass stars and brown dwarfs

    Energy Technology Data Exchange (ETDEWEB)

    Pascucci, I. [Lunar and Planetary Laboratory, The University of Arizona, Tucson, AZ 85721 (United States); Herczeg, G. [Kavli Institute for Astronomy and Astrophysics, Peking University, Beijing 100871 (China); Carr, J. S. [Naval Research Laboratory, Code 7211, Washington, DC 20375 (United States); Bruderer, S., E-mail: pascucci@lpl.arizona.edu [Max Planck Institute for Extraterrestrial Physics, Giessenbachstrasse 1, D-85748 Garching (Germany)

    2013-12-20

    There is growing observational evidence that disk evolution is stellar-mass-dependent. Here, we show that these dependencies extend to the atomic and molecular content of disk atmospheres. We analyze a unique dataset of high-resolution Spitzer/IRS spectra from eight very low mass star and brown dwarf disks. We report the first detections of Ne{sup +}, H{sub 2}, CO{sub 2}, and tentative detections of H{sub 2}O toward these faint and low-mass disks. Two of our [Ne II] 12.81 μm emission lines likely trace the hot (≥5000 K) disk surface irradiated by X-ray photons from the central stellar/sub-stellar object. The H{sub 2} S(2) and S(1) fluxes are consistent with arising below the fully or partially ionized surface traced by the [Ne II] emission in gas at ∼600 K. We confirm the higher C{sub 2}H{sub 2}/HCN flux and column density ratio in brown dwarf disks previously noted from low-resolution IRS spectra. Our high-resolution spectra also show that the HCN/H{sub 2}O fluxes of brown dwarf disks are on average higher than those of T Tauri disks. Our LTE modeling hints that this difference extends to column density ratios if H{sub 2}O lines trace warm ≥600 K disk gas. These trends suggest that the inner regions of brown dwarf disks have a lower O/C ratio than those of T Tauri disks, which may result from a more efficient formation of non-migrating icy planetesimals. An O/C = 1, as inferred from our analysis, would have profound implications on the bulk composition of rocky planets that can form around very low mass stars and brown dwarfs.

  16. Comparative evaluation of low-molecular-mass proteins from Mycobacterium tuberculosis identifies members of the ESAT-6 family as immunodominant T-cell antigens

    DEFF Research Database (Denmark)

    Skjøt, R L; Oettinger, T; Rosenkrands, I

    2000-01-01

    Culture filtrate from Mycobacterium tuberculosis contains protective antigens of relevance for the generation of a new antituberculosis vaccine. We have identified two previously uncharacterized M. tuberculosis proteins (TB7.3 and TB10.4) from the highly active low-mass fraction of culture filtrate....... The molecules were characterized, mapped in a two-dimensional electrophoresis reference map of short-term culture filtrate, and compared with another recently identified low-mass protein, CFP10 (F. X. Berthet, P. B. Rasmussen, I. Rosenkrands, P. Andersen, and B. Gicquel. Microbiology 144:3195-3203, 1998......), and the well-described ESAT-6 antigen. Genetic analyses demonstrated that TB10.4 as well as CFP10 belongs to the ESAT-6 family of low-mass proteins, whereas TB7.3 is a low-molecular-mass protein outside this family. The proteins were expressed in Escherichia coli, and their immunogenicity was tested...

  17. Molecular characterization and volatility evolution of α-pinene ozonolysis SOA during isothermal evaporations

    Science.gov (United States)

    D'Ambro, E.; Schobesberger, S.; Lopez-Hilfiker, F.; Shilling, J. E.; Lee, B. H.; Thornton, J. A.

    2017-12-01

    α-Pinene (C10H16), the most abundantly emitted monoterpene, is a large contributor to global biogenic secondary organic aerosol (SOA) budgets due to its high SOA yields upon oxidation. We probe the volatility and evaporation behavior upon dilution of α-pinene SOA to further our understanding of the nascent volatility distribution, viscosity, and how these evolve in time absent photochemical oxidation. We present molecular composition measurements of the gas and particle phases of α-pinene ozonolysis SOA formed at 0% and 50% relative humidity (RH), followed by room-temperature evaporation in ultra-high purity N2 humidified to 20-90% RH. Experiments were performed in the Pacific Northwest National Laboratory 10.6 m3 and the University of Washington 0.7 m3 environmental chambers utilizing a Filter Inlet for Gases and AEROsols (FIGAERO) coupled to a high-resolution time of flight chemical ionization mass spectrometer utilizing iodide adduct ionization. We present novel insights into the total mass that evaporates as a function of time from 10 min to 24 hours without heating, the molecular speciation of the evaporate, as well as the effective volatility and composition of the SOA mass remaining. Consistent with previous studies, we find two stages of evaporation: a rapid loss of a large portion of the total signal over the course of ≤3 hours, followed by a stage of much slower evaporation over the proceeding 21 hours. Varying the RH of formation effects evaporation rate on timescales ≤3 hours, however the mass fraction remaining after 24 hours converges to 30-50% under all formation and evaporation RHs. We simulate the evaporation behavior and remaining fractions desorbed via temperature programmed thermal desorption to derive effective saturation vapor concentrations, mass accommodation coefficients, and rates of chemical evolution producing both higher and lower volatility components during the evaporation time period.

  18. Capture compound mass spectrometry sheds light on the molecular mechanisms of liver toxicity of two Parkinson drugs.

    Science.gov (United States)

    Fischer, Jenny J; Michaelis, Simon; Schrey, Anna K; Graebner, Olivia Graebner nee; Glinski, Mirko; Dreger, Mathias; Kroll, Friedrich; Koester, Hubert

    2010-01-01

    Capture compound mass spectrometry (CCMS) is a novel technology that helps understand the molecular mechanism of the mode of action of small molecules. The Capture Compounds are trifunctional probes: A selectivity function (the drug) interacts with the proteins in a biological sample, a reactivity function (phenylazide) irreversibly forms a covalent bond, and a sorting function (biotin) allows the captured protein(s) to be isolated for mass spectrometric analysis. Tolcapone and entacapone are potent inhibitors of catechol-O-methyltransferase (COMT) for the treatment of Parkinson's disease. We aimed to understand the molecular basis of the difference of both drugs with respect to side effects. Using Capture Compounds with these drugs as selectivity functions, we were able to unambiguously and reproducibly isolate and identify their known target COMT. Tolcapone Capture Compounds captured five times more proteins than entacapone Capture Compounds. Moreover, tolcapone Capture Compounds isolated mitochondrial and peroxisomal proteins. The major tolcapone-protein interactions occurred with components of the respiratory chain and of the fatty acid beta-oxidation. Previously reported symptoms in tolcapone-treated rats suggested that tolcapone might act as decoupling reagent of the respiratory chain (Haasio et al., 2002b). Our results demonstrate that CCMS is an effective tool for the identification of a drug's potential off targets. It fills a gap in currently used in vitro screens for drug profiling that do not contain all the toxicologically relevant proteins. Thereby, CCMS has the potential to fill a technological need in drug safety assessment and helps reengineer or to reject drugs at an early preclinical stage.

  19. Comparison of 15N analysis by optical emission spectrometry and mass spectrometry for clinical studies during total parenteral nutrition

    International Nuclear Information System (INIS)

    Ragon, A.; Reynier, J.P.; Guiraud, G.

    1985-01-01

    During total and stable parenteral nutrition, a branched chain amino acid enriched solution containing [ 15 N]leucine was infused into a patient to determine the fate of the nitrogen administered through this formulation. Measurements of 15 N isotopic enrichments were performed on the same biological samples (urinary urea, total plasma proteins and albumin) by optical emission spectrometry (OES) and mass spectrometry (MS) to determine if OES with its specific advantages (cost, handling maintenance) constituted even with low enrichments a useful alternative technique to MS considered as the reference method. The results show that OES constituted a very useful analytical technique to obtain reliable information in clinical metabolic studies when low 15 N enrichments must be determined. (Auth.)

  20. The COS/UVES absorption survey of the Magellanic stream. III. Ionization, total mass, and inflow rate onto the Milky Way

    International Nuclear Information System (INIS)

    Fox, Andrew J.; Thom, Christopher; Tumlinson, Jason; Ely, Justin; Kumari, Nimisha; Wakker, Bart P.; Hernandez, Audra K.; Haffner, L. Matthew; Barger, Kathleen A.; Lehner, Nicolas; Howk, J. Christopher; Richter, Philipp; Bland-Hawthorn, Joss; Charlton, Jane C.; Westmeier, Tobias; Misawa, Toru; Rodriguez-Hidalgo, Paola

    2014-01-01

    Dynamic interactions between the two Magellanic Clouds have flung large quantities of gas into the halo of the Milky Way. The result is a spectacular arrangement of gaseous structures, including the Magellanic Stream, the Magellanic Bridge, and the Leading Arm (collectively referred to as the Magellanic System). In this third paper of a series studying the Magellanic gas in absorption, we analyze the gas ionization level using a sample of 69 Hubble Space Telescope/Cosmic Origins Spectrograph sightlines that pass through or within 30° of the 21 cm emitting regions. We find that 81% (56/69) of the sightlines show UV absorption at Magellanic velocities, indicating that the total cross-section of the Magellanic System is ≈11,000 deg 2 , or around one-quarter of the entire sky. Using observations of the Si III/Si II ratio together with Cloudy photoionization modeling, we calculate the total gas mass (atomic plus ionized) of the Magellanic System to be ≈2.0 × 10 9 M ☉ (d/55 kpc) 2 , with the ionized gas contributing around three times as much mass as the atomic gas. This is larger than the current-day interstellar H I mass of both Magellanic Clouds combined, indicating that they have lost most of their initial gas mass. If the gas in the Magellanic System survives to reach the Galactic disk over its inflow time of ∼0.5-1.0 Gyr, it will represent an average inflow rate of ∼3.7-6.7 M ☉ yr –1 , potentially raising the Galactic star formation rate. However, multiple signs of an evaporative interaction with the hot Galactic corona indicate that the Magellanic gas may not survive its journey to the disk fully intact and will instead add material to (and cool) the corona.

  1. The COS/UVES absorption survey of the Magellanic stream. III. Ionization, total mass, and inflow rate onto the Milky Way

    Energy Technology Data Exchange (ETDEWEB)

    Fox, Andrew J.; Thom, Christopher; Tumlinson, Jason; Ely, Justin; Kumari, Nimisha [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Wakker, Bart P.; Hernandez, Audra K.; Haffner, L. Matthew [Department of Astronomy, University of Wisconsin-Madison, 475 North Charter Street, Madison, WI 53706 (United States); Barger, Kathleen A.; Lehner, Nicolas; Howk, J. Christopher [Department of Physics, University of Notre Dame, 225 Nieuwland Science Hall, Notre Dame, IN 46556 (United States); Richter, Philipp [Institut für Physik und Astronomie, Universität Potsdam, Haus 28, Karl-Liebknecht-Strasse 24/25, D-14476, Potsdam (Germany); Bland-Hawthorn, Joss [Institute of Astronomy, School of Physics, University of Sydney, Sydney, NSW 2006 (Australia); Charlton, Jane C. [Department of Astronomy and Astrophysics, Pennsylvania State University, University Park, PA 16802 (United States); Westmeier, Tobias [ICRAR, The University of Western Australia, 35 Stirling Highway, Crawley, WA 6009 (Australia); Misawa, Toru [School of General Education, Shinshu University, 3-1-1 Asahi, Matsumoto, Nagano 390-8621 (Japan); Rodriguez-Hidalgo, Paola, E-mail: afox@stsci.edu [Department of Physics and Astronomy, York University, 4700 Keele Street, Toronto, ON M3J 1P3 (Canada)

    2014-06-01

    Dynamic interactions between the two Magellanic Clouds have flung large quantities of gas into the halo of the Milky Way. The result is a spectacular arrangement of gaseous structures, including the Magellanic Stream, the Magellanic Bridge, and the Leading Arm (collectively referred to as the Magellanic System). In this third paper of a series studying the Magellanic gas in absorption, we analyze the gas ionization level using a sample of 69 Hubble Space Telescope/Cosmic Origins Spectrograph sightlines that pass through or within 30° of the 21 cm emitting regions. We find that 81% (56/69) of the sightlines show UV absorption at Magellanic velocities, indicating that the total cross-section of the Magellanic System is ≈11,000 deg{sup 2}, or around one-quarter of the entire sky. Using observations of the Si III/Si II ratio together with Cloudy photoionization modeling, we calculate the total gas mass (atomic plus ionized) of the Magellanic System to be ≈2.0 × 10{sup 9} M {sub ☉} (d/55 kpc){sup 2}, with the ionized gas contributing around three times as much mass as the atomic gas. This is larger than the current-day interstellar H I mass of both Magellanic Clouds combined, indicating that they have lost most of their initial gas mass. If the gas in the Magellanic System survives to reach the Galactic disk over its inflow time of ∼0.5-1.0 Gyr, it will represent an average inflow rate of ∼3.7-6.7 M {sub ☉} yr{sup –1}, potentially raising the Galactic star formation rate. However, multiple signs of an evaporative interaction with the hot Galactic corona indicate that the Magellanic gas may not survive its journey to the disk fully intact and will instead add material to (and cool) the corona.

  2. A method comparison of total and HMW adiponectin : HMW/total adiponectin ratio varies versus total adiponectin, independent of clinical condition

    NARCIS (Netherlands)

    van Andel, Merel; Drent, Madeleine L; van Herwaarden, Antonius E; Ackermans, Mariëtte T; Heijboer, Annemieke C

    BACKGROUND: Total and high-molecular-weight (HMW) adiponectin have been associated with endocrine and cardiovascular pathology. As no gold standard is available, the discussion about biological relevance of isoforms is complicated. In our study we perform a method comparison between two commercially

  3. A method comparison of total and HMW adiponectin: HMW/total adiponectin ratio varies versus total adiponectin, independent of clinical condition

    NARCIS (Netherlands)

    van Andel, Merel; Drent, Madeleine L.; van Herwaarden, Antonius E.; Ackermans, Mariëtte T.; Heijboer, Annemieke C.

    2017-01-01

    Background: Total and high-molecular-weight (HMW) adiponectin have been associated with endocrine and cardiovascular pathology. As no gold standard is available, the discussion about biological relevance of isoforms is complicated. In our study we perform a method comparison between two commercially

  4. Ion-induced molecular emission of polymers: analytical potentialities of FTIR and mass spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Picq, V.; Balanzat, E. E-mail: balanzat@ganil.fr

    1999-05-02

    The release of small gaseous molecules is a general phenomenon of irradiated polymers. Polyethylene (PE), polypropylene (PP) and polybutene (PB) were irradiated with ions of different electronic stopping power. We show that the gas emission can provide important information on the damage process if a reliable chemical identification of the molecules released and accurate yield values are obtained. The outgassing products were analysed by two techniques: (1) by a novel set-up using a Fourier Transform Infrared (FTIR) analysis of the gas mixture released from the polymer film and (2) by residual gas analysis (RGA) with a quadrupole mass spectrometer. Comparing the analytical potentialities of both methods we come to the conclusion that the FTIR method gives a more straightforward and accurate determination of the chemical nature and of the yield of most of the released molecules. However, RGA provides complementary information on the gas release kinetics and also on the release of heavy hydrocarbon molecules and symmetric molecules like molecular hydrogen.

  5. Molecular identification of Mucorales in human tissues: contribution of PCR electrospray-ionization mass spectrometry.

    Science.gov (United States)

    Alanio, A; Garcia-Hermoso, D; Mercier-Delarue, S; Lanternier, F; Gits-Muselli, M; Menotti, J; Denis, B; Bergeron, A; Legrand, M; Lortholary, O; Bretagne, S

    2015-06-01

    Molecular methods are crucial for mucormycosis diagnosis because cultures are frequently negative, even if microscopy suggests the presence of hyphae in tissues. We assessed PCR/electrospray-ionization mass spectrometry (PCR/ESI-MS) for Mucorales identification in 19 unfixed tissue samples from 13 patients with proven or probable mucormycosis and compared the results with culture, quantitative real-time PCR, 16S-23S rRNA gene internal transcribed spacer region (ITS PCR) and 18S PCR sequencing. Concordance with culture identification to both genus and species levels was higher for PCR/ESI-MS than for the other techniques. Thus, PCR/ESI-MS is suitable for Mucorales identification, within 6 hours, for tissue samples for which microscopy results suggest the presence of hyphae. Copyright © 2015 European Society of Clinical Microbiology and Infectious Diseases. Published by Elsevier Ltd. All rights reserved.

  6. Protein Analysis by Mass Spectrometry

    Directory of Open Access Journals (Sweden)

    Cindic, M.

    2008-04-01

    Full Text Available Soft ionization techniques, electrospray (ESI and matrix-assisted laser desorption/ionization (MALDI make the analysis of biomolecules by mass spectrometry (MS possible. MS is used for determination of the molecular weight of peptides and protein, sequence analysis, characterization of protein-ligand interactions etc. The detection limit, resolution and mass accuracy depend on instrument used (Table 1. Impurities (buffers, salts, detergents can reduce the ion intensities or even totally suppress them, so a separation method (chromatography, 2D-gel electrophoresis must be used for purification of the sample.Molecular mass of intact protein can be determined by ESI or MALDI MS. Multiply charged ions are produced by ESI MS, while singly charged ions are predominant in MALDI spectra (Fig. 2.Sequence analysis of proteins by MS can be performed using peptide mass fingerprint. In this method, proteins are separated by 2-D gel electrophoresis and digested with specific protease (Table 2 or digested and then separated by two-dimensional chromatography (Fig. 1. The obtained peptide mixtures are analyzed by MS or MALDI-TOF technique. The masses determined by MS are compared with calculated masses from database entries. Different algorithms have been developed for protein identification. Example of posttranslational modifications (N- and O-glycosylation and protein sequence complex analysis after dual digestion (endoproteinase digestion followed by endoglycosidase digestion is shown in Fig. 3.It is known that detection of peptides by MS is influenced by intrinsic properties like amino acid composition, the basicity of the C-terminal amino acid, hydrophobicity, etc. Arginine-containing peptides dominate in MS spectra of tryptic digest, so the chemical derivatization of lysine terminal residue by O-methilisourea or 2-methoxy-4,5-1H-imidazole was suggested (Fig. 4.The peptide mass fingerprint method can be improved further by peptide fragmentation using tandem

  7. Measurements of total lead concentrations and of lead isotope ratios in whole blood by use of inductively coupled plasma source mass spectrometry

    International Nuclear Information System (INIS)

    Delves, H.T.; Campbell, M.J.

    1988-01-01

    Methods are described for the accurate and precise determination of total lead and its isotopic composition in whole blood using inductively coupled plasma source mass spectrometry (ICP-MS). Sensitivities of up to 3 x 10 6 counts s -1 for 208 Pb at a total lead concentration of 5 μmol l -1 (1 μg ml -1 ) enabled total blood lead levels to be measured in 4 min per sample, with a detection limit of 0.072 μmol l -1 (15 μg l -1 ). The agreement between ICP-MS and atomic absorption spectrometry (AAS) for this analysis was excellent: ICP-MS 0.996 x AAS -0.0165 μmol l -1 ; r 0.994. Isotope ratio measurements required 15 min to achieve the required accuracy and precision both of which were generally better than 0.5% for 206 Pb: 207 Pb and 208 Pb: 206 Pb isotopic lead ratios. The ICP-MS data for these ratios in ten quality control blood specimens has a mean bias relative to isotope dilution mass spectrometry of -0.412% for 206 Pb: 207 Pb ratios and of +0.055% for the 208 Pb: 206 Pb ratios. This level of accuracy and that of the total blood lead measurements is sufficient to permit application of these ICP-MS methods to environmental studies. (author)

  8. [Analysis of total proteins in the seed of almond (Prunus dulcis) by two-dimensional electrophoresis].

    Science.gov (United States)

    Li, Dong-dong; He, Shao-heng

    2004-07-01

    To analyse the total proteins in the seeds of almond (Prunus dulcis), one of the popular ingestent allergens in China, by two-dimensional electrophoresis. The total proteins of the seeds were extracted by trichloracetic acid (TCA) method, and then separated by isoelectric focusing as first dimension and SDS-PAGE as the second dimension. The spots of proteins were visualized by staining with Coomassie Brilliant Blue R-250. After analysis with software (ImageMaster 2D), 188 different proteins were detected. The isoelectric points (pI) for approximately 28% of total proteins were between 4.5-5.5, and the relative molecular mass (M(r)) of approximately 62% total proteins were between (20-25)x10(3). This was the first high-resolution, two-dimensional protein map of the seed of almond (Prunus dulcis) in China. Our finding has laid a solid foundation for further identification, characterization, gene cloning and standardization of allergenic proteins in the seed of almond (Prunus dulcis).

  9. High-resolution images of the Orion molecular ridge in the CS J = 2-1 transition

    International Nuclear Information System (INIS)

    Mundy, L.G.; Masson, C.R.; Scoville, N.Z.; Cornwell, T.J.; Baath, L.B.

    1988-01-01

    A maximum entropy algorithm is used to combine various data in order to obtain 7.5-arcsec resolution images of the CS J = 2-1 emission from a 3.5-arcmin section of the Orion molecular ridge. This section of the ridge is found to contain four condensations with nearly thermal CS peak brightness temperatures, dimensions from 0.03-0.11 pc, and virial masses from 30-80 solar masses. About 70 percent of the total mass within the 3-arcmin region is shown to be contained in these condensations. It is suggested that the condensations and the included section of the ridge form a gravitationally bound subunit of the Orion cloud. 27 references

  10. Clusters of galaxies compared with N-body simulations: masses and mass segregation

    International Nuclear Information System (INIS)

    Struble, M.F.; Bludman, S.A.

    1979-01-01

    With three virially stable N-body simulations of Wielen, it is shown that use of the expression for the total mass derived from averaged quantities (velocity dispersion and mean harmonic radius) yields an overestimate of the mass by as much as a factor of 2-3, and use of the heaviest mass sample gives an underestimate by a factor of 2-3. The estimate of the mass using mass weighted quantities (i.e., derived from the customary definition of kinetic and potential energies) yields a better value irrespectively of mass sample as applied to late time intervals of the models (>= three two-body relaxation times). The uncertainty is at most approximately 50%. This suggests that it is better to employ the mass weighted expression for the mass when determining cluster masses. The virial ratio, which is a ratio of the mass weighted/averaged expression for the potential energy, is found to vary between 1 and 2. It is concluded that ratios for observed clusters approximately 4-10 cannot be explained even by the imprecision of the expression for the mass using averaged quantities, and certainly implies the presence of unseen matter. Total masses via customary application of the virial theorem are calculated for 39 clusters, and total masses for 12 clusters are calculated by a variant of the usual application. The distribution of cluster masses is also presented and briefly discussed. Mass segregation in Wielen's models is studied in terms of the binding energy per unit mass of the 'heavy' sample compared with the 'light' sample. The general absence of mass segregation in relaxaed clusters and the large virial discrepancies are attributed to a population of many low-mass objects that may constitute the bulk mass of clusters of galaxies. (Auth.)

  11. A Century of Progress in Molecular Mass Spectrometry

    Science.gov (United States)

    McLafferty, Fred W.

    2011-07-01

    The first mass spectrum of a molecule was measured by J.J. Thomson in 1910. Mass spectrometry (MS) soon became crucial to the study of isotopes and atomic weights and to the development of atomic weapons for World War II. Its notable applications to molecules began with the quantitative analysis of light hydrocarbons during World War II. When I joined the Dow Chemical Company in 1950, MS was not favored by organic chemists. This situation improved only with an increased understanding of gaseous ion chemistry, which was obtained through the use of extensive reference data. Gas chromatography-MS was developed in 1956, and tandem MS was first used a decade later. In neutralization-reionization MS, an unusual, unstable species is prepared by ion-beam neutralization and characterized by reionization. Electrospray ionization of a protein mixture produces its corresponding ionized molecules. In top-down proteomics, ions from an individual component can be mass separated and subjected to collision-activated and electron-capture dissociation to provide extensive sequence information.

  12. Giant molecular cloud scaling relations: the role of the cloud definition

    Science.gov (United States)

    Khoperskov, S. A.; Vasiliev, E. O.; Ladeyschikov, D. A.; Sobolev, A. M.; Khoperskov, A. V.

    2016-01-01

    We investigate the physical properties of molecular clouds in disc galaxies with different morphologies: a galaxy without prominent structure, a spiral barred galaxy and a galaxy with flocculent structure. Our N-body/hydrodynamical simulations take into account non-equilibrium H2 and CO chemical kinetics, self-gravity, star formation and feedback processes. For the simulated galaxies, the scaling relations of giant molecular clouds, or so-called Larson's relations, are studied for two types of cloud definition (or extraction method): the first is based on total column density position-position (PP) data sets and the second is indicated by the CO (1-0) line emission used in position-position-velocity (PPV) data. We find that the cloud populations obtained using both cloud extraction methods generally have similar physical parameters, except that for the CO data the mass spectrum of clouds has a tail with low-mass objects M ˜ 103-104 M⊙. Owing toa varying column density threshold, the power-law indices in the scaling relations are significantly changed. In contrast, the relations are invariant to the CO brightness temperature threshold. Finally, we find that the mass spectra of clouds for PPV data are almost insensitive to the galactic morphology, whereas the spectra for PP data demonstrate significant variation.

  13. High molecular weight non-polar hydrocarbons as pure model substances and in motor oil samples can be ionized without fragmentation by atmospheric pressure chemical ionization mass spectrometry.

    Science.gov (United States)

    Hourani, Nadim; Kuhnert, Nikolai

    2012-10-15

    High molecular weight non-polar hydrocarbons are still difficult to detect by mass spectrometry. Although several studies have targeted this problem, lack of good self-ionization has limited the ability of mass spectrometry to examine these hydrocarbons. Failure to control ion generation in the atmospheric pressure chemical ionization (APCI) source hampers the detection of intact stable gas-phase ions of non-polar hydrocarbon in mass spectrometry. Seventeen non-volatile non-polar hydrocarbons, reported to be difficult to ionize, were examined by an optimized APCI methodology using nitrogen as the reagent gas. All these analytes were successfully ionized as abundant and intact stable [M-H](+) ions without the use of any derivatization or adduct chemistry and without significant fragmentation. Application of the method to real-life hydrocarbon mixtures like light shredder waste and car motor oil was demonstrated. Despite numerous reports to the contrary, it is possible to ionize high molecular weight non-polar hydrocarbons by APCI, omitting the use of additives. This finding represents a significant step towards extending the applicability of mass spectrometry to non-polar hydrocarbon analyses in crude oil, petrochemical products, waste or food. Copyright © 2012 John Wiley & Sons, Ltd.

  14. UBVRc Ic ANALYSIS OF THE RECENTLY DISCOVERED TOTALLY ECLIPSING EXTREME MASS RATIO BINARY V1853 ORIONIS, AND A STATISTICAL LOOK AT 25 OTHER EXTREME MASS RATIO SOLAR-TYPE CONTACT BINARIES

    International Nuclear Information System (INIS)

    Samec, R. G.; Labadorf, C. M.; Hawkins, N. C.; Faulkner, D. R.; Van Hamme, W.

    2011-01-01

    We present precision CCD light curves, a period study, photometrically derived standard magnitudes, and a five-color simultaneous Wilson code solution of the totally eclipsing, yet shallow amplitude (A v ∼ 0.4 mag) eclipsing, binary V1853 Orionis. It is determined to be an extreme mass ratio, q = 0.20, W-type W UMa overcontact binary. From our standard star observations, we find that the variable is a late-type F spectral-type dwarf, with a secondary component of about 0.24 solar masses (stellar type M5V). Its long eclipse duration (41 minutes) as compared to its period, 0.383 days, attests to the small relative size of the secondary. Furthermore, it has reached a Roche lobe fill-out of ∼50% of its outer critical lobe as it approaches its final stages of binary star evolution, that of a fast spinning single star. Finally, a summary of about 25 extreme mass ratio solar-type binaries is given.

  15. The relationship of endogenous plasma concentrations of β-Hydroxy β-Methyl Butyrate (HMB) to age and total appendicular lean mass in humans.

    Science.gov (United States)

    Kuriyan, Rebecca; Lokesh, Deepa P; Selvam, Sumithra; Jayakumar, J; Philip, Mamatha G; Shreeram, Sathyavageeswaran; Kurpad, Anura V

    2016-08-01

    The maintenance of muscle mass and muscle strength is important for reducing the risk of chronic diseases. The age- related loss of muscle mass and strength is associated with adverse outcomes of physical disability, frailty and death. β-Hydroxy β-Methyl Butyrate (HMB), a metabolite of leucine, has beneficial effects on muscle mass and strength under various catabolic conditions. The objectives of the present study were to determine if age- related differences existed in endogenous plasma HMB levels, and to assess if HMB levels correlated to total appendicular lean mass and forearm grip strength. Anthropometry, dietary and physical activity assessment, and the estimation of fasting plasma HMB concentrations and handgrip strength were performed on the 305 subjects (children, young adults and older adults). Lean mass, which serves as a surrogate for muscle mass was measured using dual energy X-ray absorptiometry (DEXA). Mean plasma HMB concentrations were significantly lower with increasing age groups, with children having highest mean HMB concentration (pHMB concentrations. A significant positive correlation between HMB concentrations and appendicular lean mass normalized for body weight (%), appendicular lean mass (r=0.37; pHMB concentrations in young adults (r=0.58; pHMB concentrations in humans and the HMB concentrations were positively correlated with appendicular lean mass and hand grip strength in young adults and older adults group. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

  16. Trace analysis of total naphthenic acids in aqueous environmental matrices by liquid chromatography/mass spectrometry-quadrupole time of flight mass spectrometry direct injection.

    Science.gov (United States)

    Brunswick, Pamela; Shang, Dayue; van Aggelen, Graham; Hindle, Ralph; Hewitt, L Mark; Frank, Richard A; Haberl, Maxine; Kim, Marcus

    2015-07-31

    A rapid and sensitive liquid chromatography quadrupole time of flight method has been established for the determination of total naphthenic acid concentrations in aqueous samples. This is the first methodology that has been adopted for routine, high resolution, high throughput analysis of total naphthenic acids at trace levels in unprocessed samples. A calibration range from 0.02 to 1.0μgmL(-1) total Merichem naphthenic acids was validated and demonstrated excellent accuracy (97-111% recovery) and precision (1.9% RSD at 0.02μgmL(-1)). Quantitative validation was also demonstrated in a non-commercial oil sands process water (OSPW) acid extractable organics (AEOs) fraction containing a higher percentage of polycarboxylic acid isomers than the Merichem technical mix. The chromatographic method showed good calibration linearity of ≥0.999 RSQ to 0.005μgmL(-1) total naphthenic acids with a precision <3.1% RSD and a calculated detection limit of 0.0004μgmL(-1) employing Merichem technical mix reference material. The method is well suited to monitoring naturally occurring and industrially derived naphthenic acids (and other AEOs) present in surface and ground waters in the vicinity of mining developments. The advantage of the current method is its direct application to unprocessed environmental samples and to examine natural naphthenic acid isomer profiles. It is noted that where the isomer profile of samples differs from that of the reference material, results should be considered semi-quantitative due to the lack of matching isomer content. The fingerprint profile of naphthenic acids is known to be transitory during aging and the present method has the ability to adapt to monitoring of these changes in naphthenic acid content. The method's total ion scan approach allows for data previously collected to be examined retrospectively for specific analyte mass ions of interest. A list of potential naphthenic acid isomers that decrease in response with aging is proposed

  17. Spatial and mass distributions of molecular clouds and spiral structure

    International Nuclear Information System (INIS)

    Kwan, J.; Valdes, F.; National Optical Astronomy Observatories, Tucson, AZ)

    1987-01-01

    The growth of molecular clouds resulting from cloud-cloud collisions and coalescence in the Galactic ring between 4 and 8 kpc are modeled, taking into account the presence of a spiral potential and the mutual cloud-cloud gravitational attraction. The mean lifetime of molecular clouds is determined to be about 200 million years. The clouds are present in both spiral arm and interarm regions, but a spiral pattern in their spatial distribution is clearly discernible, with the more massive clouds showing a stronger correlation with the spiral arms. As viewed from within the Galactic disk, however, it is very difficult to ascertain that the molecular cloud distribution in longitude-velocity space has a spiral pattern. 19 references

  18. Simultaneous detection of low and high molecular weight carbonylated compounds derived from lipid peroxidation by electrospray ionization-tandem mass spectrometry.

    Science.gov (United States)

    Milic, Ivana; Hoffmann, Ralf; Fedorova, Maria

    2013-01-02

    Reactive oxygen species (ROS) and other oxidative agents such as free radicals can oxidize polyunsaturated fatty acids (PUFA) as well as PUFA in lipids. The oxidation products can undergo consecutive reactions including oxidative cleavages to yield a chemically diverse group of products, such as lipid peroxidation products (LPP). Among them are aldehydes and ketones ("reactive carbonyls") that are strong electrophiles and thus can readily react with nucleophilic side chains of proteins, which can alter the protein structure, function, cellular distribution, and antigenicity. Here, we report a novel technique to specifically derivatize both low molecular and high molecular weight carbonylated LPP with 7-(diethylamino)coumarin-3-carbohydrazide (CHH) and analyze all compounds by electrospray ionization-mass spectrometry (ESI-MS) in positive ion mode. CHH-derivatized compounds were identified by specific neutral losses or fragment ions. The fragment ion spectra displayed additional signals that allowed unambiguous identification of the lipid, fatty acids, cleavage sites, and oxidative modifications. Oxidation of docosahexaenoic (DHA, 22:6), arachidonic (AA, 20:4), linoleic (LA, 18:2), and oleic acids (OA, 18:1) yielded 69 aliphatic carbonyls, whose structures were all deduced from the tandem mass spectra. When four phosphatidylcholine (PC) vesicles containing the aforementioned unsaturated fatty acids were oxidized, we were able to deduce the structures of 122 carbonylated compounds from the tandem mass spectra of a single shotgun analysis acquired within 15 min. The high sensitivity (LOD ∼ 1 nmol/L for 4-hydroxy-2-nonenal, HNE) and a linear range of more than 3 orders of magnitude (10 nmol/L to 10 μmol/L for HNE) will allow further studies on complex biological samples including plasma.

  19. Changes in total and central fat mass after a hypocaloric diet associate with changes of apoC-I in postmenopausal obese women.

    Science.gov (United States)

    Wassef, Hanny; Davignon, Jean; Prud'homme, Denis; Rabasa-Lhoret, Rémi; Faraj, May

    2014-01-01

    We previously reported the secretion of apolipoprotein apoC-I, apoC-II, apoC-III, and apoE from adipose tissue in postmenopausal obese women, suggesting their potential regulation by energy balance in humans. We examined the changes of these apolipoproteins, in relation to changes in cardiometabolic risks, following a hypocaloric diet in overweight/obese women. A total of 137 postmenopausal overweight/obese women who were free of chronic disease were examined at baseline, 56 women of whom were reevaluated following a 6-month hypocaloric diet. At baseline, there was no association between the plasma transferable apolipoproteins with any index of adiposity, insulin sensitivity, lipids, or inflammation, except for apoE with peripheral fat mass (r = 0.18, P hypocaloric diet reduced adiposity, insulin resistance, and inflammatory markers but had no significant effects on plasma transferable apolipoproteins or lipids, whose average concentrations were within normal range at baseline. The changes in total and central, but not peripheral, fat mass associated with changes of apoC-I only (r = 0.28 and r = 0.43; respectively, P < .05). Post-weight-loss apoC-I increased in some women (52%) yet it decreased in others, however there were no differences in cardiometabolic risk factors between the 2 groups. Plasma apoC-I, apoC-II, apoC-III, and apoE are not associated with adiposity, insulin sensitivity, or inflammation in obese but healthy postmenopausal women. Post-weight-loss changes of total and central fat mass associate with changes of apoC-I. Copyright © 2014 National Lipid Association. Published by Elsevier Inc. All rights reserved.

  20. ALMA Shows that Gas Reservoirs of Star-forming Disks over the Past 3 Billion Years Are Not Predominantly Molecular

    Energy Technology Data Exchange (ETDEWEB)

    Cortese, Luca; Catinella, Barbara; Janowiecki, Steven, E-mail: luca.cortese@uwa.edu.au [International Centre for Radio Astronomy Research, The University of Western Australia, 35 Stirling Highway, Crawley, WA 6009 (Australia)

    2017-10-10

    Cold hydrogen gas is the raw fuel for star formation in galaxies, and its partition into atomic and molecular phases is a key quantity for galaxy evolution. In this Letter, we combine Atacama Large Millimeter/submillimeter Array and Arecibo single-dish observations to estimate the molecular-to-atomic hydrogen mass ratio for massive star-forming galaxies at z ∼ 0.2 extracted from the HIGHz survey, i.e., some of the most massive gas-rich systems currently known. We show that the balance between atomic and molecular hydrogen in these galaxies is similar to that of local main-sequence disks, implying that atomic hydrogen has been dominating the cold gas mass budget of star-forming galaxies for at least the past three billion years. In addition, despite harboring gas reservoirs that are more typical of objects at the cosmic noon, HIGHz galaxies host regular rotating disks with low gas velocity dispersions suggesting that high total gas fractions do not necessarily drive high turbulence in the interstellar medium.

  1. Cold Molecular Gas Along the Merger Sequence in Local Luminous Infrared Galaxies

    Science.gov (United States)

    Yamashita, Takuji; Komugi, Shinya; Matsuhara, Hideo; Armus, Lee; Inami, Hanae; Ueda, Junko; Iono, Daisuke; Kohno, Kotaro; Evans, Aaron S.; Arimatsu, Ko

    2017-08-01

    We present an initial result from the 12CO (J = 1-0) survey of 79 galaxies in 62 local luminous and ultraluminous infrared galaxy (LIRG and ULIRG) systems obtained using the 45 m telescope at the Nobeyama Radio Observatory. This is a systematic 12CO (J = 1-0) survey of the Great Observatories All-sky LIRGs Survey (GOALS) sample. The molecular gas mass of the sample is in the range 2.2× {10}8{--}7.0× {10}9 {M}⊙ within the central several kiloparsecs subtended by the 15\\prime\\prime beam. A method to estimate the size of a CO gas distribution is introduced, which is combined with the total CO flux in the literature. This method is applied to part of our sample, and we find that the median CO radius is 1-4 kpc. From the early stage to the late stage of mergers, we find that the CO size decreases while the median value of the molecular gas mass in the central several-kiloparsec region is constant. Our results statistically support a scenario where molecular gas inflows toward the central region from the outer disk to replenish gas consumed by starburst, and that such a process is common in merging LIRGs.

  2. Development of stereotactic mass spectrometry for brain tumor surgery.

    Science.gov (United States)

    Agar, Nathalie Y R; Golby, Alexandra J; Ligon, Keith L; Norton, Isaiah; Mohan, Vandana; Wiseman, Justin M; Tannenbaum, Allen; Jolesz, Ferenc A

    2011-02-01

    Surgery remains the first and most important treatment modality for the majority of solid tumors. Across a range of brain tumor types and grades, postoperative residual tumor has a great impact on prognosis. The principal challenge and objective of neurosurgical intervention is therefore to maximize tumor resection while minimizing the potential for neurological deficit by preserving critical tissue. To introduce the integration of desorption electrospray ionization mass spectrometry into surgery for in vivo molecular tissue characterization and intraoperative definition of tumor boundaries without systemic injection of contrast agents. Using a frameless stereotactic sampling approach and by integrating a 3-dimensional navigation system with an ultrasonic surgical probe, we obtained image-registered surgical specimens. The samples were analyzed with ambient desorption/ionization mass spectrometry and validated against standard histopathology. This new approach will enable neurosurgeons to detect tumor infiltration of the normal brain intraoperatively with mass spectrometry and to obtain spatially resolved molecular tissue characterization without any exogenous agent and with high sensitivity and specificity. Proof of concept is presented in using mass spectrometry intraoperatively for real-time measurement of molecular structure and using that tissue characterization method to detect tumor boundaries. Multiple sampling sites within the tumor mass were defined for a patient with a recurrent left frontal oligodendroglioma, World Health Organization grade II with chromosome 1p/19q codeletion, and mass spectrometry data indicated a correlation between lipid constitution and tumor cell prevalence. The mass spectrometry measurements reflect a complex molecular structure and are integrated with frameless stereotaxy and imaging, providing 3-dimensional molecular imaging without systemic injection of any agents, which can be implemented for surgical margins delineation of

  3. Does body mass play a role in the regulation of food intake?

    Science.gov (United States)

    Speakman, John R; Stubbs, R James; Mercer, Julian G

    2002-11-01

    It is widely believed that body fatness (and hence total body mass) is regulated by a lipostatic feedback system. This system is suggested to involve at least one peripheral signalling compound, which signals to the brain the current size of body fat stores. In the brain the level of the signal is compared with a desirable target level, and food intake and energy expenditure are then regulated to effect changes in the size of body fat stores. There is considerable support for this theory at several different levels of investigation. Patterns of body-mass change in subjects forced into energy imbalance seem to demonstrate homeostasis, and long-term changes in body mass are minor compared with the potential changes that might result from energy imbalance. Molecular studies of signalling compounds have suggested a putative lipostatic signal (leptin) and a complex network of downstream processing events in the brain, polymorphisms of which lead to disruption of body-mass regulation. This network of neuropeptides provides a rich seam of potential pharmaceutical targets for the control of obesity. Despite this consistent explanation for the observed phenomena at several different levels of enquiry, there are alternative explanations. In the present paper we explore the possibility that the existence of lipostatic regulation of body fatness is an illusion generated by the links between body mass and energy expenditure and responses to energy imbalance that are independent of body mass. Using computer-based models of temporal patterns in energy balance we show that common patterns of change in body mass following perturbation can be adequately explained by this 'non-lipostatic' model. This model has some important implications for the interpretations that we place on the molecular events in the brain, and ultimately in the search for pharmaceutical agents for alleviation of obesity.

  4. The Spectroscopy and H-band Imaging of Virgo Cluster Galaxies (SHIVir) Survey: Scaling Relations and the Stellar-to-total Mass Relation

    Energy Technology Data Exchange (ETDEWEB)

    Ouellette, Nathalie N.-Q.; Courteau, Stéphane [Department of Physics, Engineering Physics and Astronomy, Queen’s University, Kingston, ON K7L 3N6 (Canada); Holtzman, Jon A. [Department of Physics and Astronomy, New Mexico State University, Las Cruces, NM, 88003-8001 (United States); Dutton, Aaron A. [Department of Physics, New York University Abu Dhabi, Abu Dhabi (United Arab Emirates); Cappellari, Michele [Sub-department of Astrophysics, Department of Physics, University of Oxford, Denys Wilkinson Building, Keble Road, Oxford, OX1 3RH (United Kingdom); Dalcanton, Julianne J. [Department of Astronomy, University of Washington, Seattle, WA, 98195 (United States); McDonald, Michael [MIT Kavli Institute for Astrophysics and Space Research, MIT, Cambridge, MA, 02139 (United States); Roediger, Joel C.; Côté, Patrick; Ferrarese, Laura [Herzberg Institute of Astrophysics, National Research Council, Victoria, BC, V9E 2E7 (Canada); Taylor, James E. [Department of Physics and Astronomy, University of Waterloo, Waterloo, ON, N2L 3G1 (Canada); Tully, R. Brent [Institute for Astronomy, University of Hawaii, 2680 Woodlawn Drive, Honolulu, HI 96822-1839 (United States); Peng, Eric W. [Department of Astronomy, Peking University, Beijing 100871 (China)

    2017-07-01

    We present parameter distributions and fundamental scaling relations for 190 Virgo cluster galaxies in the SHIVir survey. The distribution of galaxy velocities is bimodal about V {sub circ} ∼ 125 km s{sup −1}, hinting at the existence of dynamically unstable modes in the inner regions of galaxies. An analysis of the Tully-Fisher relation (TFR) of late-type galaxies (LTGs) and the fundamental plane (FP) of early-type galaxies (ETGs) is presented, yielding a compendium of galaxy scaling relations. The slope and zero-point of the Virgo TFR match those of field galaxies, while scatter differences likely reflect distinct evolutionary histories. The velocities minimizing scatter for the TFR and FP are measured at large apertures where the baryonic fraction becomes subdominant. While TFR residuals remain independent of any galaxy parameters, FP residuals (i.e., the FP “tilt”) correlate strongly with the dynamical-to-stellar mass ratio, yielding stringent galaxy formation constraints. We construct a stellar-to-total mass relation (STMR) for ETGs and LTGs and find linear but distinct trends over the range M {sub *} = 10{sup 8–11} M {sub ⊙}. Stellar-to-halo mass relations (SHMRs), which probe the extended dark matter halo, can be scaled down to masses estimated within the optical radius, showing a tight match with the Virgo STMR at low masses; possibly inadequate halo abundance matching prescriptions and broad radial scalings complicate this comparison at all masses. While ETGs appear to be more compact than LTGs of the same stellar mass in projected space, their mass-size relations in physical space are identical. The trends reported here may soon be validated through well-resolved numerical simulations.

  5. Diffusion in Liquids : Equilibrium Molecular Simulations and Predictive Engineering Models

    NARCIS (Netherlands)

    Liu, X.

    2013-01-01

    The aim of this thesis is to study multicomponent diffusion in liquids using Molecular Dynamics (MD) simulations. Diffusion plays an important role in mass transport processes. In binary systems, mass transfer processes have been studied extensively using both experiments and molecular simulations.

  6. The bone mass density in men aged over 50 and its relation to the concentration of free and total testosterone in the blood serum

    International Nuclear Information System (INIS)

    Purzycka-Jazdon, A.; Lasek, W.; Serafin, Z.; Manysiak, S.

    2003-01-01

    As the mean length of life increases, osteoporosis affects a growing number of men and women, thus becoming an important medical and socioeconomic problem in many countries. Pathogenesis and the prevalence of the osteoporosis in women are well established, however, in men, they are still controversial. In this study, the bone mass density (BMD) of the lumbar spine was determined in 100 healthy men age 50-83, using quantitative computed tomography (QCT). Also, the total serum and free testosterone was measured. The mean BMD was 123.1I39.3 mg/cm 3 , and the values below a fracture threshold were noted in 39% of subjects. The mean concentration of total and free serum testosterone was 4.3I1.7 ng/ml and 6.2I3.7 pg/ml, respectively. There was a significant (p 3 , respectively). There was no correlation found between total testosterone and BMD. Results indicate that reduced bone mass density in males over 50 is as frequent as recently reported in females. Moreover, sex hormones seem to be related to osteoporosis development in men as well. (author)

  7. Use of total body electrical conductivity (TOBEC) to determine total body water

    International Nuclear Information System (INIS)

    Cochran, W.; Wong, W.; Sheng, H.P.; Klein, P.; Klish, W.

    1986-01-01

    Total body electrical conductivity (TOBEC) has been introduced as a safe and rapid method to estimate body composition in infants and adults. Recently, a second generation instrument that operates in a scanning mode has been developed. A study was undertaken to calibrate this new instrument and to assess the feasibility of its use in estimating total body water. Six healthy adults, 3 males and 3 females, ranging in age from 25 to 57 years, and in weight from 43.3 to 104.7 kg were analyzed. Simultaneously, determinations of total body water were made by standard dilutional techniques using H 2 18 O. A baseline plasma sample was obtained and 60 mg 18 O/kg was given orally as H 2 18 O. Five hr later, a postdose plasma sample was obtained. The 18 O/ 16 O ratio in the plasma samples was determined as CO 2 by gas-isotope-ratio mass spectrometry and used to calculate the H 2 18 O volume of distribution. The total body water values ranged from 26.35 to 58.02 and represented 51 to 58% of body weight. There was good linear correlation between the total body water measurement and its phase average (TOBEC number) with a linear correlation coefficient of 0.998. The standard error of the estimate was 0.98. In addition to estimating fat and fat-free mass, the TOBEC method also estimates total body water with excellent correlation to physical dilutions methods

  8. Surface-MALDI mass spectrometry in biomaterials research

    DEFF Research Database (Denmark)

    Griesser, H.J.; Kingshott, P.; McArthur, S.L.

    2004-01-01

    Matrix-assisted laser desorption ionization mass spectrometry (MALDI-MS) has been used for over a decade for the determination of purity and accurate molecular masses of macromolecular analytes, such as proteins, in solution. In the last few years the technique has been adapted to become a new...... surfaces and detecting their molecular ions with high mass resolution and at levels much below monolayer coverage. Thus, Surface-MALDI-MS offers unique means of addressing biomaterial surface analysis needs, such as identification of the proteins and lipids that adsorb from multicomponent biological...... solutions in vitro and in vivo, the study of interactions between biomaterial surfaces and biomolecules, and identification of surface-enriched additives and contaminants. Surface-MALDI-MS is rapid, experimentally convenient, overcomes limitations in mass resolution and sensitivity of established...

  9. STRAPS v1.0: evaluating a methodology for predicting electron impact ionisation mass spectra for the aerosol mass spectrometer

    Directory of Open Access Journals (Sweden)

    D. O. Topping

    2017-06-01

    Full Text Available Our ability to model the chemical and thermodynamic processes that lead to secondary organic aerosol (SOA formation is thought to be hampered by the complexity of the system. While there are fundamental models now available that can simulate the tens of thousands of reactions thought to take place, validation against experiments is highly challenging. Techniques capable of identifying individual molecules such as chromatography are generally only capable of quantifying a subset of the material present, making it unsuitable for a carbon budget analysis. Integrative analytical methods such as the Aerosol Mass Spectrometer (AMS are capable of quantifying all mass, but because of their inability to isolate individual molecules, comparisons have been limited to simple data products such as total organic mass and the O : C ratio. More detailed comparisons could be made if more of the mass spectral information could be used, but because a discrete inversion of AMS data is not possible, this activity requires a system of predicting mass spectra based on molecular composition. In this proof-of-concept study, the ability to train supervised methods to predict electron impact ionisation (EI mass spectra for the AMS is evaluated. Supervised Training Regression for the Arbitrary Prediction of Spectra (STRAPS is not built from first principles. A methodology is constructed whereby the presence of specific mass-to-charge ratio (m∕z channels is fitted as a function of molecular structure before the relative peak height for each channel is similarly fitted using a range of regression methods. The widely used AMS mass spectral database is used as a basis for this, using unit mass resolution spectra of laboratory standards. Key to the fitting process is choice of structural information, or molecular fingerprint. Our approach relies on using supervised methods to automatically optimise the relationship between spectral characteristics and these molecular

  10. STRAPS v1.0: evaluating a methodology for predicting electron impact ionisation mass spectra for the aerosol mass spectrometer

    Science.gov (United States)

    Topping, David O.; Allan, James; Rami Alfarra, M.; Aumont, Bernard

    2017-06-01

    Our ability to model the chemical and thermodynamic processes that lead to secondary organic aerosol (SOA) formation is thought to be hampered by the complexity of the system. While there are fundamental models now available that can simulate the tens of thousands of reactions thought to take place, validation against experiments is highly challenging. Techniques capable of identifying individual molecules such as chromatography are generally only capable of quantifying a subset of the material present, making it unsuitable for a carbon budget analysis. Integrative analytical methods such as the Aerosol Mass Spectrometer (AMS) are capable of quantifying all mass, but because of their inability to isolate individual molecules, comparisons have been limited to simple data products such as total organic mass and the O : C ratio. More detailed comparisons could be made if more of the mass spectral information could be used, but because a discrete inversion of AMS data is not possible, this activity requires a system of predicting mass spectra based on molecular composition. In this proof-of-concept study, the ability to train supervised methods to predict electron impact ionisation (EI) mass spectra for the AMS is evaluated. Supervised Training Regression for the Arbitrary Prediction of Spectra (STRAPS) is not built from first principles. A methodology is constructed whereby the presence of specific mass-to-charge ratio (m/z) channels is fitted as a function of molecular structure before the relative peak height for each channel is similarly fitted using a range of regression methods. The widely used AMS mass spectral database is used as a basis for this, using unit mass resolution spectra of laboratory standards. Key to the fitting process is choice of structural information, or molecular fingerprint. Our approach relies on using supervised methods to automatically optimise the relationship between spectral characteristics and these molecular fingerprints. Therefore

  11. Total and differential charge transfer cross sections in He{sup 2+}+N{sup 4+} collisions

    Energy Technology Data Exchange (ETDEWEB)

    Diemar, K. von; Melchert, F.; Huber, K.; Salzborn, E. [Institut fuer Kernphysik, Universitaet Giessen, Giessen (Germany); Trassl, R. [Institut fuer Kernphysik, Universitaet Giessen, Giessen (Germany)]. E-mail: Roland.H.Trassl@strz.uni-giessen.de; Opradolce, L. [Instituto de Astronomia y Fisica del Espacio (CONICET-UBA), Buenos Aires (Argentina); Piacentini, R.D. [Instituto de Fisica Rosario (CONICET-UNR), 2000 Rosario (Argentina)

    2001-02-28

    Charge transfer in the collision system He{sup 2+}+N{sup 4+} has been investigated both theoretically and experimentally for centre-of-mass energies between 8 and 200 keV. The theoretical calculations of the collision process have been carried out in the semi-classical impact parameter eikonal approach expanding the electronic wavefunction in a multi-state molecular-orbital basis with translation factors. The measurements of the charge-transfer cross sections were performed at an ion-ion crossed-beams experiment. Good agreement between the calculations and the experimental results for both total and differential cross sections is obtained. (author). Letter-to-the-editor.

  12. Molecular Isotopic Distribution Analysis (MIDAs) with adjustable mass accuracy.

    Science.gov (United States)

    Alves, Gelio; Ogurtsov, Aleksey Y; Yu, Yi-Kuo

    2014-01-01

    In this paper, we present Molecular Isotopic Distribution Analysis (MIDAs), a new software tool designed to compute molecular isotopic distributions with adjustable accuracies. MIDAs offers two algorithms, one polynomial-based and one Fourier-transform-based, both of which compute molecular isotopic distributions accurately and efficiently. The polynomial-based algorithm contains few novel aspects, whereas the Fourier-transform-based algorithm consists mainly of improvements to other existing Fourier-transform-based algorithms. We have benchmarked the performance of the two algorithms implemented in MIDAs with that of eight software packages (BRAIN, Emass, Mercury, Mercury5, NeutronCluster, Qmass, JFC, IC) using a consensus set of benchmark molecules. Under the proposed evaluation criteria, MIDAs's algorithms, JFC, and Emass compute with comparable accuracy the coarse-grained (low-resolution) isotopic distributions and are more accurate than the other software packages. For fine-grained isotopic distributions, we compared IC, MIDAs's polynomial algorithm, and MIDAs's Fourier transform algorithm. Among the three, IC and MIDAs's polynomial algorithm compute isotopic distributions that better resemble their corresponding exact fine-grained (high-resolution) isotopic distributions. MIDAs can be accessed freely through a user-friendly web-interface at http://www.ncbi.nlm.nih.gov/CBBresearch/Yu/midas/index.html.

  13. Measurement of antiproton-proton elastic scattering and total cross section at a centre-of-mass energy of 546 GeV

    International Nuclear Information System (INIS)

    Swol, R.W. van.

    1985-01-01

    The transformation of the CERN Super Proton Synchrotron (SPS) from a fixed target machine into a colliding beam facility allowed the study of antiproton-proton scattering at a centre-of-mass (CM) energy of 546 GeV. This thesis describes the measurement of antiproton-proton elastic scattering and the antiproton-proton total cross section, sigmasub(tot)(anti pp), at the CERN anti pp Collider. The aim of the experiment is to establish the considerable rise with energy of the total cross section, which was predicted after the discovery of rising proton-proton total cross sections at the CERN Intersecting Storage Rings (ISR), covering an energy range of 20-60 GeV. The experimental method used for measuring sigmasub(tot)(anti pp) with an accuracy of 1-2% consists of the simultaneous measurement of both the elastic scattering event rate at small scattering angles and the inelastic interaction rate. Using the optical theorem, the total and the elastic cross sections can then be obtained without a determination of the machine luminosity. (Auth.)

  14. Scientific data management in the environmental molecular sciences laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Bernard, P.R.; Keller, T.L.

    1995-09-01

    The Environmental Molecular Sciences Laboratory (EMSL) is currently under construction at Pacific Northwest Laboratory (PNL) for the U.S. Department of Energy (DOE). This laboratory will be used for molecular and environmental sciences research to identify comprehensive solutions to DOE`s environmental problems. Major facilities within the EMSL include the Molecular Sciences Computing Facility (MSCF), a laser-surface dynamics laboratory, a high-field nuclear magnetic resonance (NMR) laboratory, and a mass spectrometry laboratory. The EMSL is scheduled to open early in 1997 and will house about 260 resident and visiting scientists. It is anticipated that at least six (6) terabytes of data will be archived in the first year of operation. An object-oriented database management system (OODBMS) and a mass storage system will be integrated to provide an intelligent, automated mechanism to manage data. The resulting system, called the DataBase Computer System (DBCS), will provide total scientific data management capabilities to EMSL users. A prototype mass storage system based on the National Storage Laboratory`s (NSL) UniTree has been procured and is in limited use. This system consists of two independent hierarchies of storage devices. One hierarchy of lower capacity, slower speed devices provides support for smaller files transferred over the Fiber Distributed Data Interface (FDDI) network. Also part of the system is a second hierarchy of higher capacity, higher speed devices that will be used to support high performance clients (e.g., a large scale parallel processor). The ObjectStore OODBMS will be used to manage metadata for archived datasets, maintain relationships between archived datasets, and -hold small, duplicate subsets of archived datasets (i.e., derivative data). The interim system is called DBCS, Phase 0 (DBCS-0). The production system for the EMSL, DBCS Phase 1 (DBCS-1), will be procured and installed in the summer of 1996.

  15. Luminosity excesses in low-mass young stellar objects - a statistical study

    International Nuclear Information System (INIS)

    Strom, K.M.; Strom, S.E.; Kenyon, S.J.; Hartmann, L.

    1988-01-01

    This paper presents a statistical study in which the observed total luminosity is compared quantitatively with an estimate of the stellar luminosity for a sample of 59 low-mass young stellar objects (YSOs) in the Taurus-Auriga complex. In 13 of the analyzed YSOs, luminosity excesses greater than 0.20 are observed together with greater than 0.6 IR excesses, which typically contribute the bulk of the observed excess luminosity and are characterized by spectral energy distributions which are flat or rise toward long wavelengths. The analysis suggests that YSOs showing the largest luminosity excesses typically power optical jets and/or molecular outflows or have strong winds, as evidenced by the presence of O I emission, indicating a possible correlation between accretion and mass-outflow properties. 38 references

  16. Molecular treatment of He/sup +/+H collisions

    Energy Technology Data Exchange (ETDEWEB)

    Macias, A.; Riera, A.; Yanez, M.

    1981-06-01

    Total cross sections for the reactions /sup 4/He/sup +/(1s)+H(1s)..-->../sup 4/He/sup +/(1s)+H(2p), /sup 4/He/sup +/(1s) + H(1s)..-->../sup 4/He(1s2p /sup 1,3/P)+H/sup +/ are calculated in an impact-parameter formalism, for collision energies 0.5--30 keV, using a molecular approach. The molecular energies are calculated at large internuclear distances by a configuration-interaction method, and at short distances by a block-diagonalization method. The radial couplings between the molecular wave functions are evaluated exactly, and turn out to depend strongly on the choice of origin of electronic coordinates; as a consequence, the cross sections also depend on this choice. The effect of the anomalous rotational couplings which decrease like R/sup -1/ is shown to be negligible, and a method to integrate them is proposed in the Appendix. Choosing the center of mass as origin of electronic coordinates, we obtain good agreement with experimental data, but we find no a priori reason to favor this choice. As an important conclusion, the main effect of the so-called momentum-transfer problem, which is the origin dependence of the cross sections, is due to the form of the molecular wave functions at short internuclear distances.

  17. Molecular dynamics insight to phase transition in n-alkanes with carbon nanofillers

    Directory of Open Access Journals (Sweden)

    Monisha Rastogi

    2015-05-01

    Full Text Available The present work aims to investigate the phase transition, dispersion and diffusion behavior of nanocomposites of carbon nanotube (CNT and straight chain alkanes. These materials are potential candidates for organic phase change materials(PCMs and have attracted flurry of research recently. Accurate experimental evaluation of the mass, thermal and transport properties of such composites is both difficult as well as economically taxing. Additionally it is crucial to understand the factors that results in modification or enhancement of their characteristic at atomic or molecular level. Classical molecular dynamics approach has been extended to elucidate the same. Bulk atomistic models have been generated and subjected to rigorous multistage equilibration. To reaffirm the approach, both canonical and constant-temperature, constant- pressure ensembles were employed to simulate the models under consideration. Explicit determination of kinetic, potential, non-bond and total energy assisted in understanding the enhanced thermal and transport property of the nanocomposites from molecular point of view. Crucial parameters including mean square displacement and simulated self diffusion coefficient precisely define the balance of the thermodynamic and hydrodynamic interactions. Radial distribution function also reflected the density variation, strength and mobility of the nanocomposites. It is expected that CNT functionalization could improve the dispersion within n-alkane matrix. This would further ameliorate the mass and thermal properties of the composite. Additionally, the determined density was in good agreement with experimental data. Thus, molecular dynamics can be utilized as a high throughput technique for theoretical investigation of nanocomposites PCMs.

  18. Molecular dynamics insight to phase transition in n-alkanes with carbon nanofillers

    Energy Technology Data Exchange (ETDEWEB)

    Rastogi, Monisha [School of Engineering, Indian Institute of Technology Mandi, Himachal Pradesh 175 001 (India); Vaish, Rahul, E-mail: rahul@iitmandi.ac.in [School of Engineering, Indian Institute of Technology Mandi, Himachal Pradesh 175 001 (India); Materials Research Centre, Indian Institute of Science, Bangalore 560 012 (India)

    2015-05-15

    The present work aims to investigate the phase transition, dispersion and diffusion behavior of nanocomposites of carbon nanotube (CNT) and straight chain alkanes. These materials are potential candidates for organic phase change materials(PCMs) and have attracted flurry of research recently. Accurate experimental evaluation of the mass, thermal and transport properties of such composites is both difficult as well as economically taxing. Additionally it is crucial to understand the factors that results in modification or enhancement of their characteristic at atomic or molecular level. Classical molecular dynamics approach has been extended to elucidate the same. Bulk atomistic models have been generated and subjected to rigorous multistage equilibration. To reaffirm the approach, both canonical and constant-temperature, constant- pressure ensembles were employed to simulate the models under consideration. Explicit determination of kinetic, potential, non-bond and total energy assisted in understanding the enhanced thermal and transport property of the nanocomposites from molecular point of view. Crucial parameters including mean square displacement and simulated self diffusion coefficient precisely define the balance of the thermodynamic and hydrodynamic interactions. Radial distribution function also reflected the density variation, strength and mobility of the nanocomposites. It is expected that CNT functionalization could improve the dispersion within n-alkane matrix. This would further ameliorate the mass and thermal properties of the composite. Additionally, the determined density was in good agreement with experimental data. Thus, molecular dynamics can be utilized as a high throughput technique for theoretical investigation of nanocomposites PCMs.

  19. High-Resolution Mass Spectrometry and Molecular Characterization of Aqueous Photochemistry Products of Common Types of Secondary Organic Aerosols

    Energy Technology Data Exchange (ETDEWEB)

    Romonosky, Dian E.; Laskin, Alexander; Laskin, Julia; Nizkorodov, Sergey

    2015-03-19

    A significant fraction of atmospheric organic compounds is predominantly found in condensed phases, such as aerosol particles and cloud droplets. Many of these compounds are photolabile and can degrade through direct photolysis or indirect photooxidation processes on time scales that are comparable to the typical lifetimes of aqueous droplets (hours) and particles (days). This paper presents a systematic investigation of the molecular level composition and the extent of aqueous photochemical processing in different types of secondary organic aerosol (SOA) from biogenic and anthropogenic precursors including α-pinene, β-pinene, β-myrcene, d- limonene, α-humulene, 1,3,5-trimethylbenzene, and guaiacol, oxidized by ozone (to simulate a remote atmosphere) or by OH in the presence of NOx (to simulate an urban atmosphere). Chamber- and flow tube-generated SOA samples were collected, extracted in a methanol/water solution, and photolyzed for 1 h under identical irradiation conditions. In these experiments, the irradiation was equivalent to about 3-8 h of exposure to the sun in its zenith. The molecular level composition of the dissolved SOA was probed before and after photolysis with direct-infusion electrospray ionization high-resolution mass spectrometry (ESI-HR-MS). The mass spectra of unphotolyzed SOA generated by ozone oxidation of monoterpenes showed qualitatively similar features, and contained largely overlapping subsets of identified compounds. The mass spectra of OH/NOx generated SOA had more unique visual appearance, and indicated a lower extent of products overlap. Furthermore, the fraction of nitrogen containing species (organonitrates and nitroaromatics) was highly sensitive to the SOA precursor. These observations suggest that attribution of high-resolution mass spectra in field SOA samples to specific SOA precursors should be more straightforward under OH/NOx oxidation conditions compared to the ozone driven oxidation. Comparison of the SOA constituents

  20. Properties of the Higgs boson in the 4 lepton final state at the LHC with the ATLAS experiment: mass, limits on the high mass contribution and on the total width

    CERN Document Server

    AUTHOR|(SzGeCERN)719049

    The theme of the analyses presented in this Thesis is the measurement of the Higgs boson properties in the H$\\rightarrow$ZZ$\\rightarrow$4l decay channel with the ATLAS experiment at the LHC. A detailed overview on the electron calibration process is first presented. In this regard, the track-cluster combination algorithm is found to improve the energy resolution of low $E_{T}$ electrons by exploiting both track and cluster information into a maximum likelihood fit. The improvement in resolution is approximately 18-20% for J/$\\Psi$ dielectron decays, and of the order of 3% for Z$\\rightarrow$ee events. In addition, the E-p combination algorithm has also been applied to the H$\\rightarrow$ZZ$\\rightarrow$4l channel with electrons in the final state resulting in a non-negligible gain on the invariant mass distribution (4-5%). Secondly, the Higgs mass and its total width are evaluated in the H$\\rightarrow$ZZ$\\rightarrow$4l channel. The Higgs mass is measured in the 4l decay channel with particular interest on the be...

  1. Total and isoform-specific quantitative assessment of circulating Fibulin-1 using selected reaction monitoring mass spectrometry and time-resolved immunofluorometry

    DEFF Research Database (Denmark)

    Overgaard, Martin; Cangemi, Claudia; Jensen, Martin L

    2015-01-01

    biomarker fibulin-1 and its circulating isoforms in human plasma. EXPERIMENTAL DESIGN:: We used bioinformatics analysis to predict total and isoform-specific tryptic peptides for absolute quantitation using SRM-MS. Fibulin-1 was quantitated in plasma by nanoflow-LC-SRM-MS in undepleted plasma and time......PURPOSE:: Targeted proteomics using SRM-MS combined with stable isotope dilution has emerged as a promising quantitative technique for the study of circulating protein biomarkers. The purpose of this study was to develop and characterize robust quantitative assays for the emerging cardiovascular......-resolved immunofluorometric assay (TRIFMA). Both methods were validated and compared to a commercial ELISA (CircuLex). Molecular size determination was performed under native conditions by SEC analysis coupled to SRM-MS and TRIFMA. RESULTS:: Absolute quantitation of total fibulin-1, isoforms -1C and -1D was performed by SRM...

  2. Crossed molecular beams

    International Nuclear Information System (INIS)

    Lee, Y.T.

    1976-01-01

    Research activities with crossed molecular beams at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: scattering of Ar*, Kr*, with Xe; metastable rare gas interactions, He* + H 2 ; an atomic and molecular halogen beam source; a crossed molecular beam study of the Cl + Br 2 → BrCl + Br reaction; O( 3 P) reaction dynamics, development of the high pressure plasma beam source; energy randomization in the Cl + C 2 H 3 Br → Br + C 2 H 3 Cl reaction; high resolution photoionization studies of NO and ICl; photoionization of (H 2 O)/sub n/ and (NH 3 ) 2 ; photoionization mass spectroscopy of NH 3 + and O 3 + ; photo fragmentation of bromine; and construction of chemiluminescence-laser fluorescence crossed molecular beam machine

  3. In vitro and in vivo gene delivery using chitosan/hyaluronic acid nanoparticles: Influences of molecular mass of hyaluronic acid and lyophilization on transfection efficiency.

    Science.gov (United States)

    Sato, Toshinori; Nakata, Mitsuhiro; Yang, Zhihong; Torizuka, Yu; Kishimoto, Satoko; Ishihara, Masayuki

    2017-08-01

    Lyophilization is an effective method for preserving nonviral gene vectors. To improve the stability and transgene expression of lyophilized plasmid DNA (pDNA) complexes, we coated the surfaces of pDNA/chitosan complexes with hyaluronic acid (HA) of varying molecular masses. The transgene expression of pDNA/chitosan/HA ternary complexes was characterized in vitro and in vivo. pDNA complexes were lyophilized overnight and the resultant products with spongy, porous consistencies were stored at -30, 4 or 25°C for 2 weeks. Rehydrated complexes were characterized using gel retardation assays, aiming to confirm complex formation, measure particle size and evaluate zeta potential, as well as conduct luciferase gene reporter assays. The anti-tumor effects of pDNA ternary complexes were evaluated using suicide gene (pTK) coding thymidine kinase in Huh7-implanted mice. Transfection efficiencies of pDNA/chitosan/HA ternary complexes were dependent on the average molecular masses of HA. The coating of pDNA/chitosan complexes with HA maintained the cellular transfection efficiencies of lyophilized pDNA ternary complexes. Furthermore, intratumoral injection of lyophilized, rehydrated pDNA ternary complexes into tumor-bearing mice showed a significant suppression of tumor growth. The coating of pDNA/chitosan complexes with high-molecular-weight HA augmented the stability and cellular transfection ability of the complexes after lyophilization-rehydration. Copyright © 2017 John Wiley & Sons, Ltd.

  4. Mass spectrometry with accelerators.

    Science.gov (United States)

    Litherland, A E; Zhao, X-L; Kieser, W E

    2011-01-01

    As one in a series of articles on Canadian contributions to mass spectrometry, this review begins with an outline of the history of accelerator mass spectrometry (AMS), noting roles played by researchers at three Canadian AMS laboratories. After a description of the unique features of AMS, three examples, (14)C, (10)Be, and (129)I are given to illustrate the methods. The capabilities of mass spectrometry have been extended by the addition of atomic isobar selection, molecular isobar attenuation, further ion acceleration, followed by ion detection and ion identification at essentially zero dark current or ion flux. This has been accomplished by exploiting the techniques and accelerators of atomic and nuclear physics. In 1939, the first principles of AMS were established using a cyclotron. In 1977 the selection of isobars in the ion source was established when it was shown that the (14)N(-) ion was very unstable, or extremely difficult to create, making a tandem electrostatic accelerator highly suitable for assisting the mass spectrometric measurement of the rare long-lived radioactive isotope (14)C in the environment. This observation, together with the large attenuation of the molecular isobars (13)CH(-) and (12)CH 2(-) during tandem acceleration and the observed very low background contamination from the ion source, was found to facilitate the mass spectrometry of (14)C to at least a level of (14)C/C ~ 6 × 10(-16), the equivalent of a radiocarbon age of 60,000 years. Tandem Accelerator Mass Spectrometry, or AMS, has now made possible the accurate radiocarbon dating of milligram-sized carbon samples by ion counting as well as dating and tracing with many other long-lived radioactive isotopes such as (10)Be, (26)Al, (36)Cl, and (129)I. The difficulty of obtaining large anion currents with low electron affinities and the difficulties of isobar separation, especially for the heavier mass ions, has prompted the use of molecular anions and the search for alternative

  5. Efficacy and safety of total dose infusion of low molecular weight iron dextran in the treatment of iron deficiency anemia during pregnancy

    International Nuclear Information System (INIS)

    Ayub, R.; Tariq, N.; Iqbal, M.; Jafery, T.

    2008-01-01

    To determine the efficacy and safety of Total Dose Infusion (TDI) of low molecular weight iron dextran for the treatment of iron deficiency anemia compared to oral iron replacement during pregnancy through improvement in hemoglobin (Hb) after intervention. Non-randomized control trial. A group of 100 pregnant women with gestational age greater than 12 weeks with confirmed diagnosis of iron deficiency anemia attending the antenatal clinics were enrolled in this study. Total dose iron infusion of low molecular iron dextran was given to these patients after calculating iron deficit, in a monitored in-patient setting. Control comprised of a second group of 50 pregnant females matched for age, parity and baseline hemoglobin, tolerant to oral iron supplementation (ferrous sulphate 200 mg three times a day) attending the antenatal clinics during the same period. Post-treatment hemoglobin levels of study group as well as the oral control group were determined between 3 to 4 weeks. In the intervention group, mean pre-infusion hemoglobin level was 8.57 +- 0.9 gm/dl (range 5-10.5 gm/dl) and mean post-infusion Hb was 11.0 +- 1.1 (range 8.4-14.3 gm/dl). In control group, mean pre-oral intake Hb level was 9.5 +- 0.9 gm/dl (range 7-10.5 gm/dl) and mean post-oral intake Hb was 10.2 +- 1.2 gm/dl (range 6.4-12.8 gm/dl). Mean increase of Hb in intervention group was 2.43 gm/dl (95% CI 2.4 - 3.8) and for controls it was 0.7 gm/dl (95% CI 0.6-2.3). Flushing and palpitations were observed in 4% of interventional group patients and none in the control group. No significant adverse reactions were observed in either group. We conclude that the total parenteral iron replacement with low molecular weight iron dextran is an effective and safe method for the treatment of iron deficiency anemia in a selected group of pregnant women. (author)

  6. Gas, dust, stars, star formation, and their evolution in M 33 at giant molecular cloud scales

    Science.gov (United States)

    Komugi, Shinya; Miura, Rie E.; Kuno, Nario; Tosaki, Tomoka

    2018-04-01

    We report on a multi-parameter analysis of giant molecular clouds (GMCs) in the nearby spiral galaxy M 33. A catalog of GMCs identifed in 12CO(J = 3-2) was used to compile associated 12CO(J = 1-0), dust, stellar mass, and star formation rate. Each of the 58 GMCs are categorized by their evolutionary stage. Applying the principal component analysis on these parameters, we construct two principal components, PC1 and PC2, which retain 75% of the information from the original data set. PC1 is interpreted as expressing the total interstellar matter content, and PC2 as the total activity of star formation. Young (activity compared to intermediate-age and older clouds. Comparison of average cloud properties in different evolutionary stages imply that GMCs may be heated or grow denser and more massive via aggregation of diffuse material in their first ˜ 10 Myr. The PCA also objectively identified a set of tight relations between ISM and star formation. The ratio of the two CO lines is nearly constant, but weakly modulated by massive star formation. Dust is more strongly correlated with the star formation rate than the CO lines, supporting recent findings that dust may trace molecular gas better than CO. Stellar mass contributes weakly to the star formation rate, reminiscent of an extended form of the Schmidt-Kennicutt relation with the molecular gas term substituted by dust.

  7. Surveying Low-Mass Star Formation with the Submillimeter Array

    Science.gov (United States)

    Dunham, Michael

    2018-01-01

    Large astronomical surveys yield important statistical information that can’t be derived from single-object and small-number surveys. In this talk I will review two recent surveys in low-mass star formation undertaken by the Submillimeter Array (SMA): a millimeter continuum survey of disks surrounding variably accreting young stars, and a complete continuum and molecular line survey of all protostars in the nearby Perseus Molecular Cloud. I will highlight several new insights into the processes by which low-mass stars gain their mass that have resulted from the statistical power of these surveys.

  8. Small Galactic H II regions. II. The molecular clouds and star formation

    International Nuclear Information System (INIS)

    Hunter, D.A.; Thronson, H.A. Jr.; Wilton, C.

    1990-01-01

    CO maps of molecular clouds associated with 11 small Galactic H II regions are presented and compared with IR images obtained by IRAS. The molecular masses of the clouds are computed and compared with the masses of the stellar content. The mapped clouds have masses of 1000-60,000 solar and are typical of the more numerous, smaller Galactic molecular clouds. All of the clouds have recently made massive OB stars, and many have complex spatial and kinematic structures. The coincidence of IRAS sources and CO peaks suggests that many of the clouds have sites of star formation other than the optically visible H II region. Star-formation efficiencies are uncertain, with values for the clouds ranging from 0.02 to 0.6 with an average value of 0.2. There is no trend of the upper stellar mass limit with Galactic radius and with molecular cloud mass. 53 refs

  9. A measurement of the turbulence-driven density distribution in a non-star-forming molecular cloud

    Energy Technology Data Exchange (ETDEWEB)

    Ginsburg, Adam; Darling, Jeremy [CASA, University of Colorado, 389-UCB, Boulder, CO 80309 (United States); Federrath, Christoph, E-mail: Adam.G.Ginsburg@gmail.com [Monash Centre for Astrophysics, School of Mathematical Sciences, Monash University, Vic 3800 (Australia)

    2013-12-10

    Molecular clouds are supersonically turbulent. This turbulence governs the initial mass function and the star formation rate. In order to understand the details of star formation, it is therefore essential to understand the properties of turbulence, in particular the probability distribution of density in turbulent clouds. We present H{sub 2}CO volume density measurements of a non-star-forming cloud along the line of sight toward W49A. We use these measurements in conjunction with total mass estimates from {sup 13}CO to infer the shape of the density probability distribution function. This method is complementary to measurements of turbulence via the column density distribution and should be applicable to any molecular cloud with detected CO. We show that turbulence in this cloud is probably compressively driven, with a compressive-to-total Mach number ratio b=M{sub C}/M>0.4. We measure the standard deviation of the density distribution, constraining it to the range 1.5 < σ {sub s} < 1.9, assuming that the density is lognormally distributed. This measurement represents an essential input into star formation laws. The method of averaging over different excitation conditions to produce a model of emission from a turbulent cloud is generally applicable to optically thin line observations.

  10. Reconsideration of mass-distribution models

    Directory of Open Access Journals (Sweden)

    Ninković S.

    2014-01-01

    Full Text Available The mass-distribution model proposed by Kuzmin and Veltmann (1973 is revisited. It is subdivided into two models which have a common case. Only one of them is subject of the present study. The study is focused on the relation between the density ratio (the central one to that corresponding to the core radius and the total-mass fraction within the core radius. The latter one is an increasing function of the former one, but it cannot exceed one quarter, which takes place when the density ratio tends to infinity. Therefore, the model is extended by representing the density as a sum of two components. The extension results into possibility of having a correspondence between the infinite density ratio and 100% total-mass fraction. The number of parameters in the extended model exceeds that of the original model. Due to this, in the extended model, the correspondence between the density ratio and total-mass fraction is no longer one-to-one; several values of the total-mass fraction can correspond to the same value for the density ratio. In this way, the extended model could explain the contingency of having two, or more, groups of real stellar systems (subsystems in the diagram total-mass fraction versus density ratio. [Projekat Ministarstva nauke Republike Srbije, br. 176011: Dynamics and Kinematics of Celestial Bodies and Systems

  11. Total reflection x-ray fluorescence (TXRF) - a tool to obtain information about different air masses and air pollution

    International Nuclear Information System (INIS)

    Schmeling, M.

    2000-01-01

    Aerosols are solid particles dissolved in the atmosphere and have strong influence in the earth climate. Their solid surfaces are the only atmospheric medium for condensation of water leading to cloud formation and ultimately to precipitation. Besides their role in cloud formation, the elemental composition of aerosols reveals useful information about air masses and their transport patterns as well as air pollution. The elemental composition can be considered like a fingerprint of an air mass telling the story about its origin and fate. The presence of Al, Ti and Fe for instance indicates a source located in a highly exposed soil or often desert region, whereas Ni, V and Pb can be traced back to anthropogenic activities like fuel combustion or industrial processes. Other important source regions are the oceans, which emit the main aerosol constituents Na, Cl, and S. The concentrations of these elements in the atmosphere are extremely low and long sampling times are necessary to gain reliable results with most of the common analysis techniques. In contrast to this total reflection x-ray fluorescence (TXRF), as a technique capable to cope with tiny sample amounts, offers the unique possibility to reduce collection times to a minimum of minutes to hours. Such short sampling times in turn render it possible to monitor different air masses either passing through a ground based station or -in the ideal case- flown into by a small research aircraft. Different aerosol samples were taken by aircraft during the second aerosol characterization experiment (ACE-2) with sampling times ranging from 15 minutes up to one hour. These filter samples were analyzed by TXRF for trace elements subsequently. Together with background information about back trajectories and size distribution covering the time of sampling the presence of different air masses could be detected. In another project, short-term samples in the Chicago/Lake Michigan area are collected to study the air mass

  12. Molecular spectroscopy

    International Nuclear Information System (INIS)

    Kokh, Eh.; Zonntag, B.

    1981-01-01

    The latest investigation results on molecular spectroscopy with application of synchrotron radiation in the region of vacuum ultraviolet are generalized. Some results on investigation of excited, superexcited and ionized molecule states with the use of adsorption spectroscopy, photoelectron spectroscopy, by fluorescent and mass-spectrometric methods are considered [ru

  13. Lean mass and fat mass predict bone mineral density in middle-aged individuals with noninsulin-requiring type 2 diabetes mellitus.

    Science.gov (United States)

    Moseley, Kendall F; Dobrosielski, Devon A; Stewart, Kerry J; De Beur, Suzanne M Jan; Sellmeyer, Deborah E

    2011-05-01

    Despite high bone mineral density (BMD), persons with type 2 diabetes are at greater risk of fracture. The relationship between body composition and BMD in noninsulin-requiring diabetes is unclear. The aim was to examine how fat and lean mass independently affect the skeleton in this population. Subjects for this cross-sectional analysis were men (n = 78) and women (n = 56) aged 40-65 years (56 ± 6 years) with uncomplicated, noninsulin-requiring type 2 diabetes. Total body fat and lean mass, total body, hip and lumbar spine BMD were measured with dual energy X-ray absorptiometry. Magnetic resonance imaging measured total abdominal, visceral and subcutaneous (SQ) fat. Subjects had normal all-site BMD and were obese to overweight (body mass index 29-41 kg/m(2)) with controlled diabetes (HbA1c women 6·6 ± 1·2%, men 6·7 ± 1·6%). Lean mass was positively associated with total body, hip, femoral neck and hip BMD in both sexes. Fat mass, abdominal total and SQ fat were associated with total body and hip BMD in women. In multivariate analyses adjusted for sex, lean mass significantly predicted total, hip and femoral neck BMD in men and women. In unadjusted models, lean mass continued to predict BMD at these sites in men; fat mass also predicted total body, femoral and hip BMD in women. In men and women with uncomplicated, noninsulin-requiring diabetes, lean mass significantly predicted BMD at the total body, hip and femoral neck. Further research is needed to determine whether acquisition or maintenance of lean mass in T2DM can prevent hip fracture in this at-risk population. © 2011 Blackwell Publishing Ltd.

  14. Measurement of total and partial photon proton cross sections at 180 GeV center of mass energy

    International Nuclear Information System (INIS)

    Derrick, M.; Krakauer, D.; Magill, S.

    1994-03-01

    Photon proton cross sections for elastic light vector meson production, σ el γp , inelastic diffractive production, σ d γp , non-diffractive procution, σ nd γp , as well as the total cross section, σ γp tot , have been measured at an average γp center of mass energy of 180 GeV with the ZEUS detector at HERA. The resulting values are σ el γp =18±7 μb, σ d γp =33±8 μb, σ nd γp =91±11 μb, and σ γp tot =143±17 μb, where the errors include statistical and systematic errors added in quadrature. (orig.)

  15. Fourier transform ion cyclotron resonance mass spectrometry

    Science.gov (United States)

    Marshall, Alan G.

    1998-06-01

    As for Fourier transform infrared (FT-IR) interferometry and nuclear magnetic resonance (NMR) spectroscopy, the introduction of pulsed Fourier transform techniques revolutionized ion cyclotron resonance mass spectrometry: increased speed (factor of 10,000), increased sensitivity (factor of 100), increased mass resolution (factor of 10,000-an improvement not shared by the introduction of FT techniques to IR or NMR spectroscopy), increased mass range (factor of 500), and automated operation. FT-ICR mass spectrometry is the most versatile technique for unscrambling and quantifying ion-molecule reaction kinetics and equilibria in the absence of solvent (i.e., the gas phase). In addition, FT-ICR MS has the following analytically important features: speed (~1 second per spectrum); ultrahigh mass resolution and ultrahigh mass accuracy for analysis of mixtures and polymers; attomole sensitivity; MSn with one spectrometer, including two-dimensional FT/FT-ICR/MS; positive and/or negative ions; multiple ion sources (especially MALDI and electrospray); biomolecular molecular weight and sequencing; LC/MS; and single-molecule detection up to 108 Dalton. Here, some basic features and recent developments of FT-ICR mass spectrometry are reviewed, with applications ranging from crude oil to molecular biology.

  16. Characterization of a catalyst-based conversion technique to measure total particulate nitrogen and organic carbon and comparison to a particle mass measurement instrument

    Science.gov (United States)

    Stockwell, Chelsea E.; Kupc, Agnieszka; Witkowski, Bartłomiej; Talukdar, Ranajit K.; Liu, Yong; Selimovic, Vanessa; Zarzana, Kyle J.; Sekimoto, Kanako; Warneke, Carsten; Washenfelder, Rebecca A.; Yokelson, Robert J.; Middlebrook, Ann M.; Roberts, James M.

    2018-05-01

    The chemical composition of aerosol particles is a key aspect in determining their impact on the environment. For example, nitrogen-containing particles impact atmospheric chemistry, air quality, and ecological N deposition. Instruments that measure total reactive nitrogen (Nr = all nitrogen compounds except for N2 and N2O) focus on gas-phase nitrogen and very few studies directly discuss the instrument capacity to measure the mass of Nr-containing particles. Here, we investigate the mass quantification of particle-bound nitrogen using a custom Nr system that involves total conversion to nitric oxide (NO) across platinum and molybdenum catalysts followed by NO-O3 chemiluminescence detection. We evaluate the particle conversion of the Nr instrument by comparing to mass-derived concentrations of size-selected and counted ammonium sulfate ((NH4)2SO4), ammonium nitrate (NH4NO3), ammonium chloride (NH4Cl), sodium nitrate (NaNO3), and ammonium oxalate ((NH4)2C2O4) particles determined using instruments that measure particle number and size. These measurements demonstrate Nr-particle conversion across the Nr catalysts that is independent of particle size with 98 ± 10 % efficiency for 100-600 nm particle diameters. We also show efficient conversion of particle-phase organic carbon species to CO2 across the instrument's platinum catalyst followed by a nondispersive infrared (NDIR) CO2 detector. However, the application of this method to the atmosphere presents a challenge due to the small signal above background at high ambient levels of common gas-phase carbon compounds (e.g., CO2). We show the Nr system is an accurate particle mass measurement method and demonstrate its ability to calibrate particle mass measurement instrumentation using single-component, laboratory-generated, Nr-containing particles below 2.5 µm in size. In addition we show agreement with mass measurements of an independently calibrated online particle-into-liquid sampler directly coupled to the

  17. Assessing the regional impact of indonesian biomass burning emissions based on organic molecular tracers and chemical mass balance modeling

    Science.gov (United States)

    Engling, G.; He, J.; Betha, R.; Balasubramanian, R.

    2014-08-01

    Biomass burning activities commonly occur in Southeast Asia (SEA), and are particularly intense in Indonesia during the dry seasons. The effect of biomass smoke emissions on air quality in the city state of Singapore was investigated during a haze episode in October 2006. Substantially increased levels of airborne particulate matter (PM) and associated chemical species were observed during the haze period. Specifically, the enhancement in the concentration of molecular tracers for biomass combustion such as levoglucosan by as much as two orders of magnitude and the diagnostic ratios of individual organic compounds indicated that biomass burning emissions caused a regional smoke haze episode due to their long-range transport by prevailing winds. With the aid of air mass backward trajectories and chemical mass balance modeling, large-scale forest and peat fires in Sumatra and Kalimantan were identified as the sources of the smoke aerosol, exerting a significant impact on air quality in downwind areas, such as Singapore.

  18. [Evaluation of mass spectrometry for the identification of clinically interesting yeasts].

    Science.gov (United States)

    Galán, Fátima; García-Agudo, Lidia; Guerrero, Inmaculada; Marín, Pilar; García-Tapia, Ana; García-Martos, Pedro; Rodríguez-Iglesias, Manuel

    2015-01-01

    Identification of yeasts is based on morphological, biochemical and nutritional characteristics, and using molecular methods. Matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry, a new method for the identification of microorganisms, has demonstrated to be very useful. The aim of this study is to evaluate this new method in the identification of yeasts. A total of 600 strains of yeasts isolated from clinical specimens belonging to 9 genera and 43 species were tested. Identification was made by sequencing of the ITS regions of ribosomal DNA, assimilation of carbon compounds (ID 32C), and mass spectrometry on a Microflex spectrometer (Bruker Daltonics GmbH, Germany). A total of 569 strains (94.8%) were identified to species level by ID 32C, and 580 (96.7%) by MALDI-TOF. Concordance between both methods was observed for 553 strains (92.2%), with 100% in clinically relevant species: C. albicans, C. glabrata, C. parapsilosis, C. tropicalis, and almost 100% in C. krusei. MALDI-TOF identified species requiring molecular methods: Candida dubliniensis, C. nivariensis, C. metapsilosis and C. orthopsilosis. Some irregularities were observed in the identification of arthroconidia yeast and basidiomycetes. MALDI-TOF is a rapid, effective and economic method, which enables the identification of most clinically important yeasts and the differentiation of closely related species. It would be desirable to include more species in its database to expand its performance. Copyright © 2014 Elsevier España, S.L.U. y Sociedad Española de Enfermedades Infecciosas y Microbiología Clínica. All rights reserved.

  19. Magnetohydrodynamic Models of Molecular Tornadoes

    Science.gov (United States)

    Au, Kelvin; Fiege, Jason D.

    2017-07-01

    Recent observations near the Galactic Center (GC) have found several molecular filaments displaying striking helically wound morphology that are collectively known as molecular tornadoes. We investigate the equilibrium structure of these molecular tornadoes by formulating a magnetohydrodynamic model of a rotating, helically magnetized filament. A special analytical solution is derived where centrifugal forces balance exactly with toroidal magnetic stress. From the physics of torsional Alfvén waves we derive a constraint that links the toroidal flux-to-mass ratio and the pitch angle of the helical field to the rotation laws, which we find to be an important component in describing the molecular tornado structure. The models are compared to the Ostriker solution for isothermal, nonmagnetic, nonrotating filaments. We find that neither the analytic model nor the Alfvén wave model suffer from the unphysical density inversions noted by other authors. A Monte Carlo exploration of our parameter space is constrained by observational measurements of the Pigtail Molecular Cloud, the Double Helix Nebula, and the GC Molecular Tornado. Observable properties such as the velocity dispersion, filament radius, linear mass, and surface pressure can be used to derive three dimensionless constraints for our dimensionless models of these three objects. A virial analysis of these constrained models is studied for these three molecular tornadoes. We find that self-gravity is relatively unimportant, whereas magnetic fields and external pressure play a dominant role in the confinement and equilibrium radial structure of these objects.

  20. Magnetohydrodynamic Models of Molecular Tornadoes

    Energy Technology Data Exchange (ETDEWEB)

    Au, Kelvin; Fiege, Jason D., E-mail: fiege@physics.umanitoba.ca [Department of Physics and Astronomy, University of Manitoba Winnipeg, MB R3T 2N2 (Canada)

    2017-07-10

    Recent observations near the Galactic Center (GC) have found several molecular filaments displaying striking helically wound morphology that are collectively known as molecular tornadoes. We investigate the equilibrium structure of these molecular tornadoes by formulating a magnetohydrodynamic model of a rotating, helically magnetized filament. A special analytical solution is derived where centrifugal forces balance exactly with toroidal magnetic stress. From the physics of torsional Alfvén waves we derive a constraint that links the toroidal flux-to-mass ratio and the pitch angle of the helical field to the rotation laws, which we find to be an important component in describing the molecular tornado structure. The models are compared to the Ostriker solution for isothermal, nonmagnetic, nonrotating filaments. We find that neither the analytic model nor the Alfvén wave model suffer from the unphysical density inversions noted by other authors. A Monte Carlo exploration of our parameter space is constrained by observational measurements of the Pigtail Molecular Cloud, the Double Helix Nebula, and the GC Molecular Tornado. Observable properties such as the velocity dispersion, filament radius, linear mass, and surface pressure can be used to derive three dimensionless constraints for our dimensionless models of these three objects. A virial analysis of these constrained models is studied for these three molecular tornadoes. We find that self-gravity is relatively unimportant, whereas magnetic fields and external pressure play a dominant role in the confinement and equilibrium radial structure of these objects.

  1. A regional mass balance model based on total ammoniacal nitrogen for estimating ammonia emissions from beef cattle in Alberta Canada

    Science.gov (United States)

    Chai, Lilong; Kröbel, Roland; Janzen, H. Henry; Beauchemin, Karen A.; McGinn, Sean M.; Bittman, Shabtai; Atia, Atta; Edeogu, Ike; MacDonald, Douglas; Dong, Ruilan

    2014-08-01

    Animal feeding operations are primary contributors of anthropogenic ammonia (NH3) emissions in North America and Europe. Mathematical modeling of NH3 volatilization from each stage of livestock manure management allows comprehensive quantitative estimates of emission sources and nutrient losses. A regionally-specific mass balance model based on total ammoniacal nitrogen (TAN) content in animal manure was developed for estimating NH3 emissions from beef farming operations in western Canada. Total N excretion in urine and feces was estimated from animal diet composition, feed dry matter intake and N utilization for beef cattle categories and production stages. Mineralization of organic N, immobilization of TAN, nitrification, and denitrification of N compounds in manure, were incorporated into the model to account for quantities of TAN at each stage of manure handling. Ammonia emission factors were specified for different animal housing (feedlots, barns), grazing, manure storage (including composting and stockpiling) and land spreading (tilled and untilled land), and were modified for temperature. The model computed NH3 emissions from all beef cattle sub-classes including cows, calves, breeding bulls, steers for slaughter, and heifers for slaughter and replacement. Estimated NH3 emissions were about 1.11 × 105 Mg NH3 in Alberta in 2006, with a mean of 18.5 kg animal-1 yr-1 (15.2 kg NH3-N animal-1 yr-1) which is 23.5% of the annual N intake of beef cattle (64.7 kg animal-1 yr-1). The percentage of N intake volatilized as NH3-N was 50% for steers and heifers for slaughter, and between 11 and 14% for all other categories. Steers and heifers for slaughter were the two largest contributors (3.5 × 104 and 3.9 × 104 Mg, respectively) at 31.5 and 32.7% of total NH3 emissions because most growing animals were finished in feedlots. Animal housing and grazing contributed roughly 63% of the total NH3 emissions (feedlots, barns and pastures contributed 54.4, 0.2 and 8.1% of

  2. Testing a Low Molecular Mass Fraction of a Mushroom (Lentinus edodes Extract Formulated as an Oral Rinse in a Cohort of Volunteers

    Directory of Open Access Journals (Sweden)

    Caterina Signoretto

    2011-01-01

    Full Text Available Although foods are considered enhancing factors for dental caries and periodontitis, laboratory researches indicate that several foods and beverages contain components endowed with antimicrobial and antiplaque activities. A low molecular mass (LMM fraction of an aqueous mushroom extract has been found to exert these activities in in vitro experiments against potential oral pathogens. We therefore conducted a clinical trial in which we tested an LMM fraction of shiitake mushroom extract formulated in a mouthrinse in 30 young volunteers, comparing the results with those obtained in two identical cohorts, one of which received water (placebo and the other Listerine. Plaque index, gingival index and bacterial counts in plaque samples were determined in all volunteers over the 11 days of the clinical trial. Statistically significant differences (P<0.05 were obtained for the plaque index on day 12 in subjects treated with mushroom versus placebo, while for the gingival index significant differences were found for both mushroom versus placebo and mushroom versus Listerine. Decreases in total bacterial counts and in counts of specific oral pathogens were observed for both mushroom extract and Listerine in comparison with placebo. The data suggest that a mushroom extract may prove beneficial in controlling dental caries and/or gingivitis/periodontitis.

  3. De novo analysis of electron impact mass spectra using fragmentation trees

    International Nuclear Information System (INIS)

    Hufsky, Franziska; Rempt, Martin; Rasche, Florian; Pohnert, Georg; Böcker, Sebastian

    2012-01-01

    Highlights: ► We present a method for de novo analysis of accurate mass EI mass spectra of small molecules. ► This method identifies the molecular ion and thus the molecular formula where the molecular ion is present in the spectrum. ► Fragmentation trees are constructed by automated signal extraction and evaluation. ► These trees explain relevant fragmentation reactions. ► This method will be very helpful in the automated analysis of unknown metabolites. - Abstract: The automated fragmentation analysis of high resolution EI mass spectra based on a fragmentation tree algorithm is introduced. Fragmentation trees are constructed from EI spectra by automated signal extraction and evaluation. These trees explain relevant fragmentation reactions and assign molecular formulas to fragments. The method enables the identification of the molecular ion and the molecular formula of a metabolite if the molecular ion is present in the spectrum. These identifications are independent of existing library knowledge and, thus, support assignment and structural elucidation of unknown compounds. The method works even if the molecular ion is of very low abundance or hidden under contaminants with higher masses. We apply the algorithm to a selection of 50 derivatized and underivatized metabolites and demonstrate that in 78% of cases the molecular ion can be correctly assigned. The automatically constructed fragmentation trees correspond very well to published mechanisms and allow the assignment of specific relevant fragments and fragmentation pathways even in the most complex EI-spectra in our dataset. This method will be very helpful in the automated analysis of metabolites that are not included in common libraries and it thus has the potential to support the explorative character of metabolomics studies.

  4. Total cross section for hadron production by electron-positron annihilation between 2.4 and 5.0 GeV center-of-mass energy

    International Nuclear Information System (INIS)

    Augustin, J.; Boyarski, A.M.; Breidenbach, M.; Bulos, F.; Dakin, J.T.; Feldman, G.J.; Fischer, G.E.; Fryberger, D.; Hanson, G.; Jean-Marie, B.; Larsen, R.R.; Luth, V.; Lynch, H.L.; Lyon, D.; Morehouse, C.C.; Paterson, J.M.; Perl, M.L.; Richter, B.; Schwitters, R.F.; Vannucci, F.; Abrams, G.S.; Briggs, D.; Chinowsky, W.; Friedberg, C.E.; Goldhaber, G.; Hollebeek, R.J.; Kadyk, J.A.; Trilling, G.H.; Whitaker, J.S.; Zipse, J.E.

    1975-01-01

    The total cross section for hadron production by e + e - annihilation has been measured at center-of-mass energies between 2.4 and 5.0 GeV. Aside from the very narrow resonances psi (3105) and psi (3695), the cross section varies between 32 and 17 nb over this region with structure in the vicinity of 4.1 GeV

  5. Relationship of total body fat mass to weight-bearing bone volumetric density, geometry, and strength in young girls.

    Science.gov (United States)

    Farr, Joshua N; Chen, Zhao; Lisse, Jeffrey R; Lohman, Timothy G; Going, Scott B

    2010-04-01

    Understanding the influence of total body fat mass (TBFM) on bone during the peri-pubertal years is critical for the development of future interventions aimed at improving bone strength and reducing fracture risk. Thus, we evaluated the relationship of TBFM to volumetric bone mineral density (vBMD), geometry, and strength at metaphyseal and diaphyseal sites of the femur and tibia of young girls. Data from 396 girls aged 8-13 years from the "Jump-In: Building Better Bones" study were analyzed. Bone parameters were assessed using peripheral quantitative computed tomography (pQCT) at the 4% and 20% distal femur and 4% and 66% distal tibia of the non-dominant leg. Bone parameters at the 4% sites included trabecular vBMD, periosteal circumference, and bone strength index (BSI), while at the 20% femur and 66% tibia, parameters included cortical vBMD, periosteal circumference, and strength-strain index (SSI). Multiple linear regression analyses were used to assess associations between bone parameters and TBFM, controlling for muscle cross-sectional area (MCSA). Regression analyses were then repeated with maturity, bone length, physical activity, and ethnicity as additional covariates. Analysis of covariance (ANCOVA) was used to compare bone parameters among tertiles of TBFM. In regression models with TBFM and MCSA, associations between TBFM and bone parameters at all sites were not significant. TBFM explained very little variance in all bone parameters (0.2-2.3%). In contrast, MCSA was strongly related (p<0.001) to all bone parameters, except cortical vBMD. The addition of maturity, bone length, physical activity, and ethnicity did not alter the relationship between TBFM and bone parameters. With bone parameters expressed relative to total body mass, ANCOVA showed that all outcomes were significantly (p<0.001) greater in the lowest compared to the middle and highest tertiles of TBFM. Although TBFM is correlated with femur and tibia vBMD, periosteal circumference, and

  6. Atmospheric pressure plasma analysis by modulated molecular beam mass spectrometry

    NARCIS (Netherlands)

    Aranda Gonzalvo, Y.; Whitmore, T.D.; Rees, J.A.; Seymour, D.L.; Stoffels - Adamowicz, E.

    2006-01-01

    Fractional no. d. measurements for a radiofrequency plasma needle operating at atm. pressure were obtained using a mol. beam mass spectrometer (MBMS) system designed for diagnostics of atm. plasmas. The MBMS system comprises three differentially pumped stages and a mass/energy analyzer and includes

  7. Quantitative mass spectrometry: an overview

    Science.gov (United States)

    Urban, Pawel L.

    2016-10-01

    Mass spectrometry (MS) is a mainstream chemical analysis technique in the twenty-first century. It has contributed to numerous discoveries in chemistry, physics and biochemistry. Hundreds of research laboratories scattered all over the world use MS every day to investigate fundamental phenomena on the molecular level. MS is also widely used by industry-especially in drug discovery, quality control and food safety protocols. In some cases, mass spectrometers are indispensable and irreplaceable by any other metrological tools. The uniqueness of MS is due to the fact that it enables direct identification of molecules based on the mass-to-charge ratios as well as fragmentation patterns. Thus, for several decades now, MS has been used in qualitative chemical analysis. To address the pressing need for quantitative molecular measurements, a number of laboratories focused on technological and methodological improvements that could render MS a fully quantitative metrological platform. In this theme issue, the experts working for some of those laboratories share their knowledge and enthusiasm about quantitative MS. I hope this theme issue will benefit readers, and foster fundamental and applied research based on quantitative MS measurements. This article is part of the themed issue 'Quantitative mass spectrometry'.

  8. Turbulence and star formation in molecular clouds

    International Nuclear Information System (INIS)

    Larson, R.B.

    1981-01-01

    Data for many molecular clouds and condensations show that the internal velocity dispersion of each region is well correlated with its size and mass, and these correlations are approximately of power-law form. The dependence of velocity dispersion on region size is similar to the Kolmogoroff law for subsonic turbulence, suggesting that the observed motions are all part of a common hierarchy of interstellar turbulent motions. The regions studied are mostly gravitationally bound and in approximate virial equilibrium. However, they cannot have formed by simple gravitational collapse, and it appears likely that molecular clouds and their substructures have been created at least partly by processes of supersonic hydrodynamics. The hierarchy of subcondensations may terminate with objects so small that their internal motions are no longer supersonic; this predicts a minimum protostellar mass of the order of a few tenths of a solar mass. Massive 'protostellar' clumps always have supersonic internal motions and will therefore develop complex internal structures, probably leading to the formation of many pre-stellar condensation nuclei that grow by accretion to produce the final stellar mass spectrum. Molecular clouds must be transient structures, and are probably dispersed after not much more than 10 7 yr. (author)

  9. Characterization of product-related low molecular weight impurities in therapeutic monoclonal antibodies using hydrophilic interaction chromatography coupled with mass spectrometry.

    Science.gov (United States)

    Wang, Shunhai; Liu, Anita P; Yan, Yuetian; Daly, Thomas J; Li, Ning

    2018-05-30

    Traditional SDS-PAGE method and its modern equivalent CE-SDS method are both widely applied to assess the purity of therapeutic monoclonal antibody (mAb) drug products. However, structural identification of low molecular weight (LMW) impurities using those methods has been challenging and largely based on empirical knowledges. In this paper, we present that hydrophilic interaction chromatography (HILIC) coupled with mass spectrometry analysis is a novel and orthogonal method to characterize such LMW impurities present within a purified mAb drug product sample. We show here that after removal of N-linked glycans, the HILIC method separates mAb-related LMW impurities with a size-based elution order. The subsequent mass measurement from a high-resolution accurate mass spectrometer provides direct and unambiguous identification of a variety of low-abundance LMW impurities within a single LC-MS analysis. Free light chain, half antibody, H2L species (antibody possessing a single light chain) and protein backbone-truncated species can all be confidently identified and elucidated in great detail, including the truncation sites and associated post-translational modifications. It is worth noting that this study provides the first example where the H2L species can be directly detected in a mAb drug product sample by intact mass analysis without prior enrichment. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

  10. Incorporating Biological Mass Spectrometry into Undergraduate Teaching Labs, Part 2: Peptide Identification via Molecular Mass Determination

    Science.gov (United States)

    Arnquist, Isaac J.; Beussman, Douglas J.

    2009-01-01

    Mass spectrometry has become a routine analytical tool in the undergraduate curriculum in the form of GC-MS. While relatively few undergraduate programs have incorporated biological mass spectrometry into their programs, the importance of these techniques, as demonstrated by their recognition with the 2002 Nobel Prize, will hopefully lead to…

  11. Arsenic speciation by liquid chromatography coupled with ionspray tandem mass spectrometry

    DEFF Research Database (Denmark)

    Corr, J. J.; Larsen, Erik Huusfeldt

    1996-01-01

    Ionspray mass spectrometry, a well established organic analysis technique, has been coupled to high-performance liquid chromatography for speciation of organic arsenic compounds, The ionspray source and differentially pumped interface of the mass spectrometer were operated in dual modes...... fragmentation patterns showing molecular dissociation through an expected common product ion were obtained for the four arsenosugars, Molecular mode detection was utilized for qualitative verification of speciation analysis by high-performance liquid chromatography coupled to inductively coupled plasma mass...

  12. Modeling of molecular weight and molecular weight distribution in slurry polymerization of propylene by Ziegler-Natta catalysts

    International Nuclear Information System (INIS)

    Khorasani, R.; Pourmahdian, S.

    2007-01-01

    The Precise prediction of polypropylene synthesized by heterogeneous Ziegler-Natta catalysts needs good knowledge of parameters affecting on polymerization. molecular weight and molecular weight distribution are among important characteristics of a polymer determining physical-mechanical properties. broadening of molecular weight distribution is an important and well known characteristic of polypropylene synthesized by heterogeneous Ziegler-Natta catalysts, So it is important to understand the origin of broad molecular weight. Two main factors in broadening molecular weight, namely mass transfer resistances and multiplicity of active sites, are discussed in this paper and a model including these factors is presented. Then we calculate molecular weight and molecular weight distribution by the model and compare our results with

  13. Stellar feedback as the origin of an extended molecular outflow in a starburst galaxy.

    Science.gov (United States)

    Geach, J E; Hickox, R C; Diamond-Stanic, A M; Krips, M; Rudnick, G H; Tremonti, C A; Sell, P H; Coil, A L; Moustakas, J

    2014-12-04

    Recent observations have revealed that starburst galaxies can drive molecular gas outflows through stellar radiation pressure. Molecular gas is the phase of the interstellar medium from which stars form, so these outflows curtail stellar mass growth in galaxies. Previously known outflows, however, involve small fractions of the total molecular gas content and have typical scales of less than a kiloparsec. In at least some cases, input from active galactic nuclei is dynamically important, so pure stellar feedback (the momentum return into the interstellar medium) has been considered incapable of rapidly terminating star formation on galactic scales. Molecular gas has been detected outside the galactic plane of the archetypal starburst galaxy M82 (refs 4 and 5), but so far there has been no evidence that starbursts can propel substantial quantities of cold molecular gas to the same galactocentric radius (about 10 kiloparsecs) as the warmer gas that has been traced by metal ion absorbers in the circumgalactic medium. Here we report observations of molecular gas in a compact (effective radius 100 parsecs) massive starburst galaxy at redshift 0.7, which is known to drive a fast outflow of ionized gas. We find that 35 per cent of the total molecular gas extends approximately 10 kiloparsecs, and one-third of this extended gas has a velocity of up to 1,000 kilometres per second. The kinetic energy associated with this high-velocity component is consistent with the momentum flux available from stellar radiation pressure. This demonstrates that nuclear bursts of star formation are capable of ejecting large amounts of cold gas from the central regions of galaxies, thereby strongly affecting their evolution by truncating star formation and redistributing matter.

  14. Field desorption mass spectroscopy monitoring of changes in hydrocarbon type composition during petroleum biodegradation

    International Nuclear Information System (INIS)

    Huesemann, M.H.

    1995-01-01

    A comprehensive petroleum hydrocarbon characterization procedure involving group type separation, boiling point distribution, and hydrocarbon typing by field desorption mass spectroscopy (FDMS) has been developed to quantify changes in hydrocarbon type composition during bioremediation of petroleum-contaminated soils. FDMS is able to quantify the concentration of hundreds of specific hydrocarbon types based on their respective hydrogen deficiency (z-number) and molecular weight (carbon number). Analytical results from two bioremediation experiments involving soil contaminated with crude oil and motor oil indicate that alkanes and two-ring saturates (naphthenes) were readily biodegradable. In addition, low-molecular-weight hydrocarbons generally were biodegraded to a larger extent than those of high molecular weight. More importantly, it was found that the extent of biodegradation of specific hydrocarbon types was comparable between treatments and appeared to be unaffected by the petroleum contaminant source, soil type, or experimental conditions. It was therefore concluded that in these studies the extent of total petroleum hydrocarbon (TPH) biodegradation is primarily affected by the molecular composition of the petroleum hydrocarbons present in the contaminated soil

  15. A STATISTICAL STUDY OF THE MASS AND DENSITY STRUCTURE OF INFRARED DARK CLOUDS

    International Nuclear Information System (INIS)

    Peretto, N.; Fuller, G. A.

    2010-01-01

    How and when the mass distribution of stars in the Galaxy is set is one of the main issues of modern astronomy. Here, we present a statistical study of mass and density distributions of infrared dark clouds (IRDCs) and fragments within them. These regions are pristine molecular gas structures and progenitors of stars and so provide insights into the initial conditions of star formation. This study makes use of an IRDC catalog, the largest sample of IRDC column density maps to date, containing a total of ∼11,000 IRDCs with column densities exceeding N H 2 = 1x10 22 cm -2 and over 50,000 single-peaked IRDC fragments. The large number of objects constitutes an important strength of this study, allowing a detailed analysis of the completeness of the sample and so statistically robust conclusions. Using a statistical approach to assigning distances to clouds, the mass and density distributions of the clouds and the fragments within them are constructed. The mass distributions show a steepening of the slope when switching from IRDCs to fragments, in agreement with previous results of similar structures. IRDCs and fragments are divided into unbound/bound objects by assuming Larson's relation and calculating their virial parameter. IRDCs are mostly gravitationally bound, while a significant fraction of the fragments are not. The density distribution of gravitationally unbound fragments shows a steep characteristic slope such as ΔN/Δlog(n) ∝ n -4.0±0.5 , rather independent of the range of fragment mass. However, the incompleteness limit at a number density of ∼10 3 cm -3 does not allow us to exclude a potential lognormal density distribution. In contrast, gravitationally bound fragments show a characteristic density peak at n ≅ 10 4 cm -3 but the shape of the density distributions changes with the range of fragment masses. An explanation for this could be the differential dynamical evolution of the fragment density with respect to their mass as more massive

  16. The FADE mass-stat: A technique for inserting or deleting particles in molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Borg, Matthew K., E-mail: matthew.borg@strath.ac.uk [Department of Mechanical and Aerospace Engineering, University of Strathclyde, Glasgow G1 1XJ (United Kingdom); Lockerby, Duncan A., E-mail: duncan.lockerby@warwick.ac.uk [School of Engineering, University of Warwick, Coventry CV4 7AL (United Kingdom); Reese, Jason M., E-mail: jason.reese@ed.ac.uk [School of Engineering, University of Edinburgh, Edinburgh EH9 3JL (United Kingdom)

    2014-02-21

    The emergence of new applications of molecular dynamics (MD) simulation calls for the development of mass-statting procedures that insert or delete particles on-the-fly. In this paper we present a new mass-stat which we term FADE, because it gradually “fades-in” (inserts) or “fades-out” (deletes) molecules over a short relaxation period within a MD simulation. FADE applies a time-weighted relaxation to the intermolecular pair forces between the inserting/deleting molecule and any neighbouring molecules. The weighting function we propose in this paper is a piece-wise polynomial that can be described entirely by two parameters: the relaxation time scale and the order of the polynomial. FADE inherently conserves overall system momentum independent of the form of the weighting function. We demonstrate various simulations of insertions of atomic argon, polyatomic TIP4P water, polymer strands, and C{sub 60} Buckminsterfullerene molecules. We propose FADE parameters and a maximum density variation per insertion-instance that restricts spurious potential energy changes entering the system within desired tolerances. We also demonstrate in this paper that FADE compares very well to an existing insertion algorithm called USHER, in terms of accuracy, insertion rate (in dense fluids), and computational efficiency. The USHER algorithm is applicable to monatomic and water molecules only, but we demonstrate that FADE can be generally applied to various forms and sizes of molecules, such as polymeric molecules of long aspect ratio, and spherical carbon fullerenes with hollow interiors.

  17. The FADE mass-stat: A technique for inserting or deleting particles in molecular dynamics simulations

    International Nuclear Information System (INIS)

    Borg, Matthew K.; Lockerby, Duncan A.; Reese, Jason M.

    2014-01-01

    The emergence of new applications of molecular dynamics (MD) simulation calls for the development of mass-statting procedures that insert or delete particles on-the-fly. In this paper we present a new mass-stat which we term FADE, because it gradually “fades-in” (inserts) or “fades-out” (deletes) molecules over a short relaxation period within a MD simulation. FADE applies a time-weighted relaxation to the intermolecular pair forces between the inserting/deleting molecule and any neighbouring molecules. The weighting function we propose in this paper is a piece-wise polynomial that can be described entirely by two parameters: the relaxation time scale and the order of the polynomial. FADE inherently conserves overall system momentum independent of the form of the weighting function. We demonstrate various simulations of insertions of atomic argon, polyatomic TIP4P water, polymer strands, and C 60 Buckminsterfullerene molecules. We propose FADE parameters and a maximum density variation per insertion-instance that restricts spurious potential energy changes entering the system within desired tolerances. We also demonstrate in this paper that FADE compares very well to an existing insertion algorithm called USHER, in terms of accuracy, insertion rate (in dense fluids), and computational efficiency. The USHER algorithm is applicable to monatomic and water molecules only, but we demonstrate that FADE can be generally applied to various forms and sizes of molecules, such as polymeric molecules of long aspect ratio, and spherical carbon fullerenes with hollow interiors

  18. Biogenic, urban, and wildfire influences on the molecular composition of dissolved organic compounds in cloud water

    Science.gov (United States)

    Cook, Ryan D.; Lin, Ying-Hsuan; Peng, Zhuoyu; Boone, Eric; Chu, Rosalie K.; Dukett, James E.; Gunsch, Matthew J.; Zhang, Wuliang; Tolic, Nikola; Laskin, Alexander; Pratt, Kerri A.

    2017-12-01

    Organic aerosol formation and transformation occurs within aqueous aerosol and cloud droplets, yet little is known about the composition of high molecular weight organic compounds in cloud water. Cloud water samples collected at Whiteface Mountain, New York, during August-September 2014 were analyzed by ultra-high-resolution mass spectrometry to investigate the molecular composition of dissolved organic carbon, with a focus on sulfur- and nitrogen-containing compounds. Organic molecular composition was evaluated in the context of cloud water inorganic ion concentrations, pH, and total organic carbon concentrations to gain insights into the sources and aqueous-phase processes of the observed high molecular weight organic compounds. Cloud water acidity was positively correlated with the average oxygen : carbon ratio of the organic constituents, suggesting the possibility for aqueous acid-catalyzed (prior to cloud droplet activation or during/after cloud droplet evaporation) and/or radical (within cloud droplets) oxidation processes. Many tracer compounds recently identified in laboratory studies of bulk aqueous-phase reactions were identified in the cloud water. Organosulfate compounds, with both biogenic and anthropogenic volatile organic compound precursors, were detected for cloud water samples influenced by air masses that had traveled over forested and populated areas. Oxidation products of long-chain (C10-12) alkane precursors were detected during urban influence. Influence of Canadian wildfires resulted in increased numbers of identified sulfur-containing compounds and oligomeric species, including those formed through aqueous-phase reactions involving methylglyoxal. Light-absorbing aqueous-phase products of syringol and guaiacol oxidation were observed in the wildfire-influenced samples, and dinitroaromatic compounds were observed in all cloud water samples (wildfire, biogenic, and urban-influenced). Overall, the cloud water molecular composition depended on

  19. Bioavailability of sediment-associated and low-molecular-mass species of radionuclides/trace metals to the mussel Mytilus edulis

    Energy Technology Data Exchange (ETDEWEB)

    Borretzen, Peer [Department of Plant and Environmental Sciences, P.O. Box 50003, Norwegian University of Life Sciences, N-1432 As (Norway)], E-mail: peer.borretzen@gmail.com; Salbu, Brit [Department of Plant and Environmental Sciences, P.O. Box 50003, Norwegian University of Life Sciences, N-1432 As (Norway)

    2009-04-15

    Sediments can act as a sink for contaminants in effluents from industrial and nuclear installations or when released from dumped waste. However, contaminated sediments may also act as a potential source of radionuclides and trace metals to the water phase due to remobilisation of metals as dissolved species and resuspension of particles. The marine mussel Mytilus edulis is a filter-feeding organism that via the gills is subjected to contaminants in dissolved form and from contaminants associated to suspended particles via the digestive system. In this paper the bioavailability of sediment-associated and seawater diluted Cs, Co, Cd and Zn radioactive tracers to the filtering bivalve M. edulis has been examined. The mussels were exposed to tracers diluted in ultrafiltered (<10 kDa) seawater (Low Molecular Mass form) or to tracers associated with sediment particles from the Stepovogo Fjord at Novaya Zemlya in short-term uptake experiments, followed by 1-month depuration experiments in flow-through tanks. A toxicokinetic model was fitted to the uptake and depuration data, and the obtained parameters were used to simulate the significance of the two uptake pathways at different suspended sediment loads and sediment-seawater distribution coefficients. The results of the model simulations, assuming steady state conditions, suggest that resuspended particles from contaminated sediments can be a highly significant pathway for mussels in the order {sup 109}Cd {approx_equal} {sup 65}Zn < {sup 134}Cs < {sup 60}Co. The significance increases with higher suspended sediment load and with higher K{sub d}. Furthermore, the experimental depuration data suggest that Cs is retained longer and Co, Cd and Zn shorter by the mussels when associated with ingested sediments, than if the metals are taken up from the low molecular mass (LMM) phase.

  20. Molecular imaging of banknote and questioned document using solvent-free gold nanoparticle-assisted laser desorption/ionization imaging mass spectrometry.

    Science.gov (United States)

    Tang, Ho-Wai; Wong, Melody Yee-Man; Chan, Sharon Lai-Fung; Che, Chi-Ming; Ng, Kwan-Ming

    2011-01-01

    Direct chemical analysis and molecular imaging of questioned documents in a non/minimal-destructive manner is important in forensic science. Here, we demonstrate that solvent-free gold-nanoparticle-assisted laser desorption/ionization mass spectrometry is a sensitive and minimal destructive method for direct detection and imaging of ink and visible and/or fluorescent dyes printed on banknotes or written on questioned documents. Argon ion sputtering of a gold foil allows homogeneous coating of a thin layer of gold nanoparticles on banknotes and checks in a dry state without delocalizing spatial distributions of the analytes. Upon N(2) laser irradiation of the gold nanoparticle-coated banknotes or checks, abundant ions are desorbed and detected. Recording the spatial distributions of the ions can reveal the molecular images of visible and fluorescent ink printed on banknotes and determine the printing order of different ink which may be useful in differentiating real banknotes from fakes. The method can also be applied to identify forged parts in questioned documents, such as number/writing alteration on a check, by tracing different writing patterns that come from different pens.

  1. Quantification of cardiolipin by liquid chromatography-electrospray ionization mass spectrometry.

    Science.gov (United States)

    Garrett, Teresa A; Kordestani, Reza; Raetz, Christian R H

    2007-01-01

    Cardiolipin (CL), a tetra-acylated glycerophospholipid composed of two phosphatidyl moieties linked by a bridging glycerol, plays an important role in mitochondrial function in eukaryotic cells. Alterations to the content and acylation state of CL cause mitochondrial dysfunction and may be associated with pathologies such as ischemia, hypothyrodism, aging, and heart failure. The structure of CL is very complex because of microheterogeneity among its four acyl chains. Here we have developed a method for the quantification of CL molecular species by liquid chromatography-electrospray ionization mass spectrometry. We quantify the [M-2H](2-) ion of a CL of a given molecular formula and identify the CLs by their total number of carbons and unsaturations in the acyl chains. This method, developed using mouse macrophage RAW 264.7 tumor cells, is broadly applicable to other cell lines, tissues, bacteria and yeast. Furthermore, this method could be used for the quantification of lyso-CLs and bis-lyso-CLs.

  2. The characterisation of molecular boric acid by mass spectrometry and matrix isolation-infrared spectroscopy

    International Nuclear Information System (INIS)

    Ogden, J.S.; Young, N.A.; Bowsher, B.R.

    1987-10-01

    Boric acid (H 3 BO 3 ) is used as a soluble neutron absorber in the coolant of pressurised water reactors and will be an important species in defining the fission product chemistry of severe reactor accidents. Mass spectrometry and matrix isolation-infrared spectroscopy have been used to characterise boric acid in the vapour phase and hence assess the implications of any chemical interactions. Crystalline orthoboric acid vaporises to yield molecular H 3 BO 3 when heated in vacuum to approximately 40 0 C. The infrared spectrum of the vapour species isolated in low-temperature nitrogen matrices shows characteristic absorptions at 3668.5 (E'), 1426.2 (E'), 1009.9 (E'), 675.0 (A''), 513.8 (A'') and 448.9 (E') cm -1 , consistent with C 3h symmetry. These spectral assignments are supported by extensive isotope labelling, and by a partial normal co-ordinate analysis. These data will be used to quantify specific thermodynamic functions and hence assist in determining the magnitude of reactions such as boric acid with caesium iodide. (author)

  3. 1300 micron continuum observations of the Sagittarius B2 molecular cloud core

    International Nuclear Information System (INIS)

    Goldsmith, P.F.; Snell, R.L.; Lis, D.C.

    1987-01-01

    Observations with 23-arcsec angular resolution are obtained of the continuum emission at 1300 microns wavelength from the central region of the Sgr B2 molecular cloud, which contains the north and middle high-mass star-forming regions and associated radio continuum and maser sources. The spatial resolution of the present data shows that the 1300-micron continuum emission peak is located at Sgr B2(N), in contrast to the midinfrared emission, which is centered on Sgr B2(M). Comparison with 53 micron data having comparable angular resolution suggests that there is optically thick foreground dust which prevents detection of Sgr B2(N) at wavelengths not greater than 100 microns. Within the about 1.5 x 3.5 pc region mapped, the total mass is 500,000 solar masses and the mean H2 density is 300,000/cu cm, somewhat larger than found in previous investigations. 27 references

  4. Natural organic matter and the event horizon of mass spectrometry.

    Science.gov (United States)

    Hertkorn, N; Frommberger, M; Witt, M; Koch, B P; Schmitt-Kopplin, Ph; Perdue, E M

    2008-12-01

    Soils, sediments, freshwaters, and marine waters contain natural organic matter (NOM), an exceedingly complex mixture of organic compounds that collectively exhibit a nearly continuous range of properties (size-reactivity continuum). NOM is composed mainly of carbon, hydrogen, and oxygen, with minor contributions from heteroatoms such as nitrogen, sulfur, and phosphorus. Suwannee River fulvic acid (SuwFA) is a fraction of NOM that is relatively depleted in heteroatoms. Ultrahigh resolution Fourier transform ion cyclotron (FTICR) mass spectra of SuwFA reveal several thousand molecular formulas, corresponding in turn to several hundred thousand distinct chemical environments of carbon even without accountancy of isomers. The mass difference deltam among adjoining C,H,O-molecules between and within clusters of nominal mass is inversely related to molecular dissimilarity: any decrease of deltam imposes an ever growing mandatory difference in molecular composition. Molecular formulas that are expected for likely biochemical precursor molecules are notably absent from these spectra, indicating that SuwFA is the product of diagenetic reactions that have altered the major components of biomass beyond the point of recognition. The degree of complexity of SuwFA can be brought into sharp focus through comparison with the theoretical limits of chemical complexity, as constrained and quantized by the fundamentals of chemical binding. The theoretical C,H,O-compositional space denotes the isomer-filtered complement of the entire, very vast space of molecular structures composed solely of carbon, hydrogen, and oxygen. The molecular formulas within SuwFA occupy a sizable proportion of the theoretical C,H,O-compositional space. A 100 percent coverage of the theoretically feasible C,H,O-compositional space by SuwFA molecules is attained throughout a sizable range of mass and H/C and O/C elemental ratios. The substantial differences between (and complementarity of) the SuwFA molecular

  5. An improved reference measurement procedure for triglycerides and total glycerides in human serum by isotope dilution gas chromatography-mass spectrometry.

    Science.gov (United States)

    Chen, Yizhao; Liu, Qinde; Yong, Sharon; Teo, Hui Ling; Lee, Tong Kooi

    2014-01-20

    Triglycerides are widely tested in clinical laboratories using enzymatic methods for lipid profiling. As enzymatic methods can be affected by interferences from biological samples, this together with the non-specific nature of triglycerides measurement makes it necessary to verify the accuracy of the test results with a reference measurement procedure. Several such measurement procedures had been published. These procedures generally involved lengthy and laborious sample preparation steps. In this paper, an improved reference measurement procedure for triglycerides and total glycerides was reported which simplifies the sample preparation steps and greatly shortens the time taken. The procedure was based on isotope dilution gas chromatography-mass spectrometry (IDGC-MS)with tripalmitin as the calibration standard. Serum samples were first spiked with isotope-labeled tripalmitin. For the measurement of triglycerides, the serum samples were subjected to lipid extraction followed by separation of triglycerides from diglycerides and monoglycerides. Triglycerides were then hydrolyzed to glycerol, derivatized and injected into the GC–MS for quantification. For the measurement of total glycerides, the serum samples were hydrolyzed directly and derivatized before injection into the GC-MS for quantification. All measurement results showed good precision with CV triglycerides and total glycerides were well within the certified ranges of the CRM, with deviation triglycerides and total glycerides.

  6. Simultaneous measurement of total Estradiol and Testosterone in human serum by isotope dilution liquid chromatography tandem mass spectrometry

    Science.gov (United States)

    Zhou, Hui; Wang, Yuesong; Gatcombe, Matthew; Farris, Jacob; Botelho, Julianne C.; Caudill, Samuel P.; Vesper, Hubert W.

    2017-01-01

    Reliable measurement of total testosterone and estradiol is critical for their use as biomarkers of hormone related disorders in patient care and translation research. We developed and validated a mass spectrometry method to simultaneously quantify these analytes in human serum without chemical derivatization. Serum is equilibrated with isotopic internal standards and treated with acidic buffer to release hormones from their binding proteins. Lipids are isolated and polar impurities are removed by two serial liquid-liquid extraction steps. Total testosterone and estradiol are measured using liquid chromatography tandem mass spectrometry (LC-MS/MS) in combination of positive and negative electrospray ionization modes. The method shows broad analytical measurement range for both testosterone 0.03–48.5 nM (0.75–1400 ng/dL) and estradiol 11.0–5138 pM (2.99–1400 pg/mL) and excellent agreement with certified reference materials (mean bias less than 2.1% to SRM 971, BCR 576, 577, and 578) and a high order reference method (mean bias 1.25% for testosterone and −0.84% for estradiol). The high accuracy of the method was monitored and certified by CDC Hormone Standardization (HoSt) Program for two years with mean bias −0.7% (95%CI: −1.6% to 0.2%) for testosterone and 0.1% (95%CI: −2.2% to 2.3%) for estradiol. The method precision over a 2-year period for Quality Control pools at low, medium and high concentrations was 2.7–2.9% for testosterone and 3.3–5.3% for estradiol. With the consistently excellent accuracy and precision, this method is readily applicable for high-throughput clinical and epidemiological studies. PMID:28801832

  7. Fundamental studies of molecular multiphoton ionization

    International Nuclear Information System (INIS)

    Miller, J.C.; Compton, R.N.

    1984-04-01

    For several years the authors have performed fundamental studies of molecular multiphoton ionization (MPI). We will present a potpourri of techniques and results chosen to illustrate the interesting complexities of molecular MPI. Techniques used include time-of-flight mass spectroscopy, photoelectron spectroscopy, supersonic expansion cooling of molecular beams, harmonic generation, two-color laser MPI, and polarization spectroscopy. Whenever possible the relevance of these results to resonance ionization spectroscopy schemes will be delineated. 23 references, 10 figures

  8. Determination of Total Arsenic and Speciation in Apple Juice by Liquid Chromatography-Inductively Coupled Plasma Mass Spectrometry: An Experiment for the Analytical Chemistry Laboratory

    Science.gov (United States)

    He, Ping; Colon, Luis A.; Aga, Diana S.

    2016-01-01

    A two-part laboratory experiment was designed for upper-level analytical chemistry students to provide hands-on experience in the use of high performance liquid chromatography (HPLC) for separation and inductively coupled plasma mass spectrometry (ICP-MS) for detection. In the first part of the experiment, the students analyze total arsenic in…

  9. [Search for potential gastric cancer biomarkers using low molecular weight blood plasma proteome profiling by mass spectrometry].

    Science.gov (United States)

    Shevchenko, V E; Arnotskaia, N E; Ogorodnikova, E V; Davydov, M M; Ibraev, M A; Turkin, I N; Davydov, M I

    2014-01-01

    Gastric cancer, one of the most widespread malignant tumors, still lacks reliable serum/plasma biomarkers of its early detection. In this study we have developed, unified, and tested a new methodology for search of gastric cancer biomarkers based on profiling of low molecular weight proteome (LMWP) (1-17 kDa). This approach included three main components: sample pre-fractionation, matrix-assisted laser desorption ionization time of flight mass spectrometry (MALDI-TOF-MS), data analysis by a bioinformatics software package. Applicability and perspectives of the developed approach for detection of potential gastric cancer markers during LMWP analysis have been demonstrated using 69 plasma samples from patients with gastric cancer (stages I-IV) and 238 control samples. The study revealed peptides/polypeptides, which may be potentially used for detection of this pathology.

  10. Five-minute grid of total marine bird biomass densities surveyed off central California - selected warm water periods, 1980-2001 (CDAS data set AL1_MASS.shp)

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — AL0_MASS is a polygon shapefile representing 5 minute x 5 minute latitude x longitude cells that house the overall total biomass densities (kg/sq.km.) of 76 species...

  11. Computational mass spectrometry for small molecules

    Science.gov (United States)

    2013-01-01

    The identification of small molecules from mass spectrometry (MS) data remains a major challenge in the interpretation of MS data. This review covers the computational aspects of identifying small molecules, from the identification of a compound searching a reference spectral library, to the structural elucidation of unknowns. In detail, we describe the basic principles and pitfalls of searching mass spectral reference libraries. Determining the molecular formula of the compound can serve as a basis for subsequent structural elucidation; consequently, we cover different methods for molecular formula identification, focussing on isotope pattern analysis. We then discuss automated methods to deal with mass spectra of compounds that are not present in spectral libraries, and provide an insight into de novo analysis of fragmentation spectra using fragmentation trees. In addition, this review shortly covers the reconstruction of metabolic networks using MS data. Finally, we list available software for different steps of the analysis pipeline. PMID:23453222

  12. The kinetic energy operator for distance-dependent effective nuclear masses: Derivation for a triatomic molecule.

    Science.gov (United States)

    Khoma, Mykhaylo; Jaquet, Ralph

    2017-09-21

    The kinetic energy operator for triatomic molecules with coordinate or distance-dependent nuclear masses has been derived. By combination of the chain rule method and the analysis of infinitesimal variations of molecular coordinates, a simple and general technique for the construction of the kinetic energy operator has been proposed. The asymptotic properties of the Hamiltonian have been investigated with respect to the ratio of the electron and proton mass. We have demonstrated that an ad hoc introduction of distance (and direction) dependent nuclear masses in Cartesian coordinates preserves the total rotational invariance of the problem. With the help of Wigner rotation functions, an effective Hamiltonian for nuclear motion can be derived. In the derivation, we have focused on the effective trinuclear Hamiltonian. All necessary matrix elements are given in closed analytical form. Preliminary results for the influence of non-adiabaticity on vibrational band origins are presented for H 3 + .

  13. A Motivational Model of Physical Education and Links to Enjoyment, Knowledge, Performance, Total Physical Activity and Body Mass Index

    Directory of Open Access Journals (Sweden)

    Arto Gråstén, Anthony Watt

    2017-09-01

    Full Text Available The present paper examined the full sequence of the Hierarchical Model of Motivation in physical education (PE including motivational climate, basic psychological needs, intrinsic motivation, and related links to contextual enjoyment, knowledge, performance, and total moderate to vigorous physical activity (MVPA. Gender differences and correlations with body mass index (BMI were also analyzed. Cross-sectional data was represented by self-reports and objective assessments of 770 middle school students (52% of girls in North-East Finland. The results showed that task-involving climate in girls’ PE classes was related to enjoyment and knowledge through physical competence and intrinsic motivation, whereas task-involving climate was associated with enjoyment and knowledge via competence and autonomy, and total MVPA via autonomy, intrinsic motivation, and knowledge within boys. This may indicate that girls and boys perceive PE classes in a different way. Graded PE assessments appeared to be essential in motivating both girls and boys to participate in greater total MVPA, whereas BMI was negatively linked with competence and social relatedness only among girls. Although, the current and previous empirical findings supported task-involving teaching methods in PE, in some cases, ego-involving climate should be considered. Therefore, both task- and ego-involving teaching practices can be useful ways of developing preferred behaviors in PE classes.

  14. ESIprot: a universal tool for charge state determination and molecular weight calculation of proteins from electrospray ionization mass spectrometry data.

    Science.gov (United States)

    Winkler, Robert

    2010-02-01

    Electrospray ionization (ESI) ion trap mass spectrometers with relatively low resolution are frequently used for the analysis of natural products and peptides. Although ESI spectra of multiply charged protein molecules also can be measured on this type of devices, only average spectra are produced for the majority of naturally occurring proteins. Evaluating such ESI protein spectra would provide valuable information about the native state of investigated proteins. However, no suitable and freely available software could be found which allows the charge state determination and molecular weight calculation of single proteins from average ESI-MS data. Therefore, an algorithm based on standard deviation optimization (scatter minimization) was implemented for the analysis of protein ESI-MS data. The resulting software ESIprot was tested with ESI-MS data of six intact reference proteins between 12.4 and 66.7 kDa. In all cases, the correct charge states could be determined. The obtained absolute mass errors were in a range between -0.2 and 1.2 Da, the relative errors below 30 ppm. The possible mass accuracy allows for valid conclusions about the actual condition of proteins. Moreover, the ESIprot algorithm demonstrates an extraordinary robustness and allows spectral interpretation from as little as two peaks, given sufficient quality of the provided m/z data, without the necessity for peak intensity data. ESIprot is independent from the raw data format and the computer platform, making it a versatile tool for mass spectrometrists. The program code was released under the open-source GPLv3 license to support future developments of mass spectrometry software. Copyright 2010 John Wiley & Sons, Ltd.

  15. Process and apparatus for determining molecular spectra

    International Nuclear Information System (INIS)

    Boesl, U.; Neusser, H.J.; Schlag, E.W.

    1984-01-01

    A process for determining molecular spectra in unseparated mixtures, in particular unseparated isotopic mixtures, which comprises allowing said mixture to successively flow through a photoreactor which is irradiated by an adjustable-wavelength laser and then through a mass spectrometer wherein the concentration of particles of specified mass is determined by variation of the wavelength of the laser or variation of the mass setting of the mass spectrometer in such a manner that a two-dimensional spectrum results having the parameters of wavelength and mass

  16. Molecular imaging of in vivo calcium ion expression in area postrema of total sleep deprived rats: Implications for cardiovascular regulation by TOF-SIMS analysis

    Science.gov (United States)

    Mai, Fu-Der; Chen, Li-You; Ling, Yong-Chien; Chen, Bo-Jung; Wu, Un-In; Chang, Hung-Ming

    2010-05-01

    Excessive calcium influx in chemosensitive neurons of area postrema (AP) is detrimental for sympathetic activation and participates in the disruption of cardiovascular activities. Since total sleep deprivation (TSD) is a stressful condition known to harm the cardiovascular function, the present study is aimed to determine whether the in vivo calcium expression in AP would significantly alter following TSD by the use of time-of-flight secondary ion mass spectrometry (TOF-SIMS) and calretinin (a specific calcium sensor protein in AP neurons) immunohistochemistry. The results indicated that in normal rats, the calcium intensity was estimated to be 0.5 × 10 5 at m/ z 40.08. However, following TSD, the intensity for calcium ions was greatly increased to 1.2 × 10 5. Molecular imaging revealed that after TSD, various strongly expressed calcium signals were distributed throughout AP with clear identified profiles instead of randomly scattered within this region in normal rats. Immunohistochemical staining corresponded well with ionic image in which a majority of calcium-enriched gathering co-localized with calretinin positive neurons. The functional significance of TSD-induced calcium augmentation was demonstrated by increased heart rate and mean arterial pressure, clinical markers for cardiovascular dysfunction. Considering AP-mediated sympathetic activation is important for cardiovascular regulation, exaggerated calcium influx in AP would render this neurocircuitry more vulnerable to over-excitation, which might serve as the underlying mechanism for the development of TSD-relevant cardiovascular deficiency.

  17. TNFα blockade for inflammatory rheumatic diseases is associated with a significant gain in android fat mass and has varying effects on adipokines: a 2-year prospective study.

    Science.gov (United States)

    Toussirot, Éric; Mourot, Laurent; Dehecq, Barbara; Wendling, Daniel; Grandclément, Émilie; Dumoulin, Gilles

    2014-04-01

    To evaluate the long-term consequences of TNFα inhibitors on body composition and fat distribution, as well as changes in serum adipokines in patients with rheumatoid arthritis (RA) or ankylosing spondylitis (AS). Eight patients with RA and twelve with AS requiring a TNFα inhibitor were prospectively followed for 2 years. Body composition was evaluated by dual X-ray absorptiometry and included measurements of total fat mass, lean mass, fat in the gynoid and android regions, and visceral fat. Serum leptin, total and high molecular weight (HMW) adiponectin, resistin, and ghrelin were also assessed. There was a significant gain in body mass index (p = 0.05) and a tendency for weight (p = 0.07), android fat (p = 0.07), and visceral fat (p = 0.059) increase in patients with RA, while in AS, total fat mass significantly increased (p = 0.02) with a parallel weight gain (p = 0.07). When examining the whole population of patients, we observed after 2 years a significant increase in body weight (+1.9%; p = 0.003), body mass index (+2.5%; p = 0.004), total fat mass (+11.1%; p = 0.007), and fat in the android region (+18.3%; p = 0.02). There was a substantial, albeit nonsignificant gain in visceral fat (+24.3%; p = 0.088). Lean mass and gynoid fat were not modified. No major changes were observed for serum leptin, total adiponectin, and ghrelin, while HMW adiponectin and the HMW/total adiponectin ratio tended to decrease (-15.2%, p = 0.057 and -9.3%, p = 0.067, respectively). Resistin decreased significantly (-22.4%, p = 0.01). Long-term TNFα inhibition in RA and AS is associated with a significant gain in fat mass, with a shift to the android (visceral) region. This fat redistribution raises questions about its influence on the cardiovascular profile of patients receiving these treatments.

  18. Automated Online Solid-Phase Derivatization for Sensitive Quantification of Endogenous S-Nitrosoglutathione and Rapid Capture of Other Low-Molecular-Mass S-Nitrosothiols.

    Science.gov (United States)

    Wang, Xin; Garcia, Carlos T; Gong, Guanyu; Wishnok, John S; Tannenbaum, Steven R

    2018-02-06

    S-Nitrosothiols (RSNOs) constitute a circulating endogenous reservoir of nitric oxide and have important biological activities. In this study, an online coupling of solid-phase derivatization (SPD) with liquid chromatography-mass spectrometry (LC-MS) was developed and applied in the analysis of low-molecular-mass RSNOs. A derivatizing-reagent-modified polymer monolithic column was prepared and adapted for online SPD-LC-MS. Analytes from the LC autosampler flowed through the monolithic column for derivatization and then directly into the LC-MS for analysis. This integration of the online derivatization, LC separation, and MS detection facilitated system automation, allowing rapid, laborsaving, and sensitive detection of RSNOs. S-Nitrosoglutathione (GSNO) was quantified using this automated online method with good linearity (R 2 = 0.9994); the limit of detection was 0.015 nM. The online SPD-LC-MS method has been used to determine GSNO levels in mouse samples, 138 ± 13.2 nM of endogenous GSNO was detected in mouse plasma. Besides, the GSNO concentrations in liver (64.8 ± 11.3 pmol/mg protein), kidney (47.2 ± 6.1 pmol/mg protein), heart (8.9 ± 1.8 pmol/mg protein), muscle (1.9 ± 0.3 pmol/mg protein), hippocampus (5.3 ± 0.9 pmol/mg protein), striatum (6.7 ± 0.6 pmol/mg protein), cerebellum (31.4 ± 6.5 pmol/mg protein), and cortex (47.9 ± 4.6 pmol/mg protein) were also successfully quantified. When the derivatization was performed within 8 min, followed by LC-MS detection, samples could be rapidly analyzed compared with the offline manual method. Other low-molecular-mass RSNOs, such as S-nitrosocysteine and S-nitrosocysteinylglycine, were captured by rapid precursor-ion scanning, showing that the proposed method is a potentially powerful tool for capture, identification, and quantification of RSNOs in biological samples.

  19. Molecular Characterization of Organosulfates in Urban Aerosols during the Spring Festival by FT-ICR Mass Spectrometry

    Science.gov (United States)

    Xie, Q.; Fu, P.

    2017-12-01

    Aerosol particles collected at daytime and nighttime in Beijing during the spring festival, including the episodes of various gradient level pollution and short-term pollution raised by fireworks, were analyzed using 15T Fourier transform ion cyclotron resonance mass spectrometry (FT-ICRMS). Organosulfates (OSs), tracers for secondary organic aerosol formation, were identified through accurate mass measurements. Both the total number and the arbitrary abundance of OSs were consistent with the total OC concentrations of the aerosol samples. Nitrooxy-organosulfates were more abundant in the nighttime than those in the daytime due to high NOX concentrations at night. Although all subgroups OSs increased with the deterioration of air quality, especially for the relative abundance of aromatic OSs with high double bond equivalents, the percentage contributions of aliphatic OSs with low degree of unsaturation decreased. It was worth to note that aliphatic OSs with a wide range in carbon-chain length of C6-40 were identified in this study. The candidates for their potential precursors were alkanes and fatty acids. Moreover, a large number of aromatic OSs, about two thirds of OSs, were detected. The rapid formation of these compounds in New Year's Eve with plentiful aromatics from firework burning suggests that they may be derived from PAHs. The high carbon and oxygen contents of OSs may indicate the presence of dimmers, even polymers. Our results support the important contribution of anthropogenic precursors to OSs in ambient aerosols on the basis of aromatic and aliphatic OSs, which may have a significant impact on the hygroscopic properties of ambient aerosol particles.

  20. Mass spectrometry imaging: Towards mapping the elemental and molecular composition of the rhizosphere

    Energy Technology Data Exchange (ETDEWEB)

    Veličković, Dušan; Anderton, Christopher R.

    2017-06-01

    This short review will discuss and provide perspective into the utilization of mass spectrometry imaging (MSI) in studying the rhizosphere. It also serves to compliment the multi-omic focused review by White et al. in this journal issue, as MSI is capable of elucidating chemical distributions within samples of interest in an in situ fashions, and thus can provide spatial context to MS omics data in complementary experimental endeavors. The majority of reported MSI-based studies of plant-microbe interactions have focused on the phyllosphere and ‘associated rhizosphere’ (e.g., material that is not removed during harvesting), as sample preparation for these in situ analyses tends to be a limiting factor. These studies have provided valuable insight into the spatial arrangement of proteins, peptides, lipids, and other metabolites within these systems. We intend for this short review to be a primer about the history of MSI and its role in plant-microbe analysis. Along the way we reference many comprehensive reviews for the interested reader. Lastly, we offer a perspective on the future of MSI and its use in understanding the molecular transformations beyond what we coined as the ‘associated rhizosphere’ to the rest of rhizosphere zone and into the bulk soil.

  1. Characterizing the lipid and metabolite changes associated with placental function and pregnancy complications using ion mobility spectrometry-mass spectrometry and mass spectrometry imaging

    Energy Technology Data Exchange (ETDEWEB)

    Burnum-Johnson, Kristin E.; Baker, Erin S.; Metz, Thomas O.

    2017-12-01

    Successful pregnancy is dependent upon discrete biological events, which include embryo implantation, decidualization, and placentation. Problems associated with each of these events can cause infertility or conditions such as preeclampsia. A greater understanding of the molecular changes associated with these complex processes is necessary to aid in identifying treatments for each condition. Previous nuclear magnetic resonance spectroscopy and mass spectrometry studies have been used to identify metabolites and lipids associated with pregnancy-related complications. However, due to limitations associated with conventional implementations of both techniques, novel technology developments are needed to more fully understand the initiation and development of pregnancy related problems at the molecular level. In this perspective, we describe current analytical techniques for metabolomic and lipidomic characterization of pregnancy complications and discuss the potential for new technologies such as ion mobility spectrometry-mass spectrometry and mass spectrometry imaging to contribute to a better understanding of the molecular changes that affect the placenta and pregnancy outcomes.

  2. The star-forming content of the W3 giant molecular cloud

    Science.gov (United States)

    Moore, T. J. T.; Bretherton, D. E.; Fujiyoshi, T.; Ridge, N. A.; Allsopp, J.; Hoare, M. G.; Lumsden, S. L.; Richer, J. S.

    2007-08-01

    We have surveyed a ˜0.9 square degree area of the W3 giant molecular cloud (GMC) and star-forming region in the 850-μm continuum, using the Submillimetre Common-User Bolometer Array on the James Clerk Maxwell Telescope. A complete sample of 316 dense clumps were detected with a mass range from around 13 to 2500 M⊙. Part of the W3 GMC is subject to an interaction with the H ii region and fast stellar winds generated by the nearby W4 OB association. We find that the fraction of total gas mass in dense, 850-μm traced structures is significantly altered by this interaction, being around 5-13 per cent in the undisturbed cloud but ˜25-37 per cent in the feedback-affected region. The mass distribution in the detected clump sample depends somewhat on assumptions of dust temperature and is not a simple, single power law but contains significant structure at intermediate masses. This structure is likely to be due to crowding of sources near or below the spatial resolution of the observations. There is little evidence of any difference between the index of the high-mass end of the clump mass function in the compressed region and in the unaffected cloud. The consequences of these results are discussed in terms of current models of triggered star formation.

  3. Total Radiosynthesis: Thinking outside “the box”

    OpenAIRE

    Liang, Steven H.; Vasdev, Neil

    2015-01-01

    The logic of total synthesis transformed a stagnant state of medicinal and synthetic organic chemistry when there was a paucity of methods and reagents to synthesize drug molecules and/or natural products. Molecular imaging by positron emission tomography (PET) is now experiencing a renaissance in the way radiopharmaceuticals for molecular imaging are synthesized, however, a paradigm shift is desperately needed in the discovery pipeline to accelerate in vivo imaging studies. A significant cha...

  4. Diagnosing impaired glucose tolerance using direct infusion mass spectrometry of blood plasma.

    Directory of Open Access Journals (Sweden)

    Petr G Lokhov

    Full Text Available The goal of this study was to evaluate the capacity for mass spectrometry of blood plasma to diagnose impaired glucose tolerance (IGT. For this study, blood plasma samples from control subjects (n = 30 and patients with IGT (n = 20 were treated with methanol and low molecular weight fraction were then analyzed by direct infusion mass spectrometry. A total of 51 metabolite ions strongly associated with IGT were detected. The area under a receiver operating characteristic (ROC curve (AUC for diagnosing IGT that was based on an analysis of all these metabolites was 0.93 (accuracy 90%, specificity 90%, and sensitivity 90%. The associated reproducibility was 85%. The metabolites identified were also consistent with risk factors previously associated with the development of diabetes. Thus, direct infusion mass spectrometry of blood plasma metabolites represents a rapid, single-step, and reproducible method for the analysis of metabolites. Moreover, this method has the potential to serve as a prototype for clinical analyses that could replace the currently used glucose tolerance test with a more patient-friendly assay.

  5. Body mass and weight thresholds for increased prosthetic joint infection rates after primary total joint arthroplasty.

    Science.gov (United States)

    Lübbeke, Anne; Zingg, Matthieu; Vu, Diemlan; Miozzari, Hermes H; Christofilopoulos, Panayiotis; Uçkay, Ilker; Harbarth, Stephan; Hoffmeyer, Pierre

    2016-01-01

    Obesity increases the risk of deep infection after total joint arthroplasty (TJA). Our objective was to determine whether there may be body mass index (BMI) and weight thresholds indicating a higher prosthetic joint infection rate. We included all 9,061 primary hip and knee arthroplasties (mean age 70 years, 61% women) performed between March 1996 and December 2013 where the patient had received intravenous cefuroxime (1.5 g) perioperatively. The main exposures of interest were BMI (5 categories: prosthetic joint infection. The mean follow-up time was 6.5 years (0.5-18 years). 111 prosthetic joint infections were observed: 68 postoperative, 16 hematogenous, and 27 of undetermined cause. Incidence rates were similar in the first 3 BMI categories (infection from the early postoperative period onward (adjusted HR = 2.1, 95% CI: 1.3-3.6). BMI ≥ 35 or weight ≥ 100 kg may serve as a cutoff for higher perioperative dosage of antibiotics.

  6. Ion mobility spectrometer / mass spectrometer (IMS-MS).

    Energy Technology Data Exchange (ETDEWEB)

    Hunka Deborah Elaine; Austin, Daniel E.

    2005-07-01

    The use of Ion Mobility Spectrometry (IMS) in the Detection of Contraband Sandia researchers use ion mobility spectrometers for trace chemical detection and analysis in a variety of projects and applications. Products developed in recent years based on IMS-technology include explosives detection personnel portals, the Material Area Access (MAA) checkpoint of the future, an explosives detection vehicle portal, hand-held detection systems such as the Hound and Hound II (all 6400), micro-IMS sensors (1700), ordnance detection (2500), and Fourier Transform IMS technology (8700). The emphasis to date has been on explosives detection, but the detection of chemical agents has also been pursued (8100 and 6400). Combining Ion Mobility Spectrometry (IMS) with Mass Spectrometry (MS) is described. The IMS-MS combination overcomes several limitations present in simple IMS systems. Ion mobility alone is insufficient to identify an unknown chemical agent. Collision cross section, upon which mobility is based, is not sufficiently unique or predictable a priori to be able to make a confident peak assignment unless the compounds present are already identified. Molecular mass, on the other hand, is much more readily interpreted and related to compounds. For a given compound, the molecular mass can be determined using a pocket calculator (or in one's head) while a reasonable value of the cross-section might require hours of computation time. Thus a mass spectrum provides chemical specificity and identity not accessible in the mobility spectrum alone. In addition, several advanced mass spectrometric methods, such as tandem MS, have been extensively developed for the purpose of molecular identification. With an appropriate mass spectrometer connected to an ion mobility spectrometer, these advanced identification methods become available, providing greater characterization capability.

  7. Identification of the chemical constituents of Chinese medicine Yi-Xin-Shu capsule by molecular feature orientated precursor ion selection and tandem mass spectrometry structure elucidation.

    Science.gov (United States)

    Wang, Hong-ping; Chen, Chang; Liu, Yan; Yang, Hong-Jun; Wu, Hong-Wei; Xiao, Hong-Bin

    2015-11-01

    The incomplete identification of the chemical components of traditional Chinese medicinal formula has been one of the bottlenecks in the modernization of traditional Chinese medicine. Tandem mass spectrometry has been widely used for the identification of chemical substances. Current automatic tandem mass spectrometry acquisition, where precursor ions were selected according to their signal intensity, encounters a drawback in chemical substances identification when samples contain many overlapping signals. Compounds in minor or trace amounts could not be identified because most tandem mass spectrometry information was lost. Herein, a molecular feature orientated precursor ion selection and tandem mass spectrometry structure elucidation method for complex Chinese medicine chemical constituent analysis was developed. The precursor ions were selected according to their two-dimensional characteristics of retention times and mass-to-charge ratio ranges from herbal compounds, so that all precursor ions from herbal compounds were included and more minor chemical constituents in Chinese medicine were identified. Compared to the conventional automatic tandem mass spectrometry setups, the approach is novel and can overcome the drawback for chemical substances identification. As an example, 276 compounds from the Chinese Medicine of Yi-Xin-Shu capsule were identified. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Application of Laser Mass Spectrometry to Art and Archaeology

    Science.gov (United States)

    Gulian, Lase Lisa E.; Callahan, Michael P.; Muliadi, Sarah; Owens, Shawn; McGovern, Patrick E.; Schmidt, Catherine M.; Trentelman, Karen A.; deVries, Mattanjah S.

    2011-01-01

    REMPI laser mass spectrometry is a combination of resonance enhanced multiphoton ionization spectroscopy and time of flight mass spectrometry, This technique enables the collection of mass specific optical spectra as well as of optically selected mass spectra. Analytes are jet-cooled by entrainment in a molecular beam, and this low temperature gas phase analysis has the benefit of excellent vibronic resolution. Utilizing this method, mass spectrometric analysis of historically relevant samples can be simplified and improved; Optical selection of targets eliminates the need for chromatography while knowledge of a target's gas phase spectroscopy allows for facile differentiation of molecules that are in the aqueous phase considered spectroscopically indistinguishable. These two factors allow smaller sample sizes than commercial MS instruments, which in turn will require less damage to objects of antiquity. We have explored methods to optimize REMPI laser mass spectrometry as an analytical tool to archaeology using theobromine and caffeine as molecular markers in Mesoamerican pottery, and are expanding this approach to the field of art to examine laccaic acid in shellacs.

  9. Total energy intake according to the level of skeletal muscle mass in Korean adults aged 30 years and older: an analysis of the Korean National Health and Nutrition Examination Surveys (KNHANES) 2008-2011.

    Science.gov (United States)

    Jang, Bo Young; Bu, So Young

    2018-06-01

    Since gain or loss of skeletal muscle mass is a gradual event and occurs due to a combination of lifestyle factors, assessment of dietary factors related to skeletal muscle is complicated. The aim of this study was to investigate the changes in total energy intake according to the level of skeletal muscle mass. A total of 8,165 subjects ≥ 30 years of age from the Korean National Health and Nutrition Examination Surveys (KNHANES) 2008-2011 were included in the analysis, and multivariate-adjusted regression analyses were performed to analyze the association of the quartiles of sarcopenia index (SI) with energy intake of the study population after adjusting for age and metabolic parameters. The increase in SI quartile was in proportion to the gradual decrease in systemic lipids and the anthropometric measurement of fat accumulation ( P energy and energy-producing nutrients than those in lower quartiles ( P energy intake gradually increased according to the increase in SI quartile, and the association between total energy intake and SI was more pronounced in men. However, the risk (odd ratio) of having a low SI was not affected by any single macronutrient intake. In this study, total energy intake was positively associated with SI and relative skeletal mass in both men and women. However, no significant association or a weak association was observed between any single macronutrient intake and skeletal muscle mass. The data indicated that acquiring more energy intake within the normal range of energy consumption may help to maintain skeletal muscle mass.

  10. Detection of Low Molecular Weight Adulterants in Beverages by Direct Analysis in Real Time Mass Spectrometry.

    Science.gov (United States)

    Sisco, Edward; Dake, Jeffrey

    2016-04-14

    Direct Analysis in Real Time Mass Spectrometry (DART-MS) has been used to detect the presence of non-narcotic adulterants in beverages. The non-narcotic adulterants that were examined in this work incorporated a number low molecular weight alcohols, acetone, ammonium hydroxide, and sodium hypochlorite. Analysis of the adulterants was completed by pipetting 1 µL deposits onto glass microcapillaries along with an appropriate dopant species followed by introduction into the DART gas stream. It was found that detection of these compounds in the complex matrices of common beverages (soda, energy drinks, etc.) was simplified through the use of a dopant species to allow for adduct formation with the desired compound(s) of interest. Other parameters that were investigated included DART gas stream temperature, in source collision induced dissociation, ion polarity, and DART needle voltage. Sensitivities of the technique were found to range from 0.001 % volume fraction to 0.1 % volume fraction, comparable to traditional analyses completed using headspace gas chromatography mass spectrometry (HS-GC/MS). Once a method was established using aqueous solutions, , fifteen beverages were spiked with each of the nine adulterants, to simulate real world detection, and in nearly all cases the adulterant could be detected either in pure form, or complexed with the added dopant species. This technique provides a rapid way to directly analyze beverages believed to be contaminated with non-narcotic adulterants at sensitivities similar to or exceeding those of traditional confirmatory analyses.

  11. Carbohydrate-rich high-molecular-mass antigens are strongly recognized during experimental Histoplasma capsulatum infection

    Directory of Open Access Journals (Sweden)

    Fabrine Sales Massafera Tristão

    2012-04-01

    Full Text Available INTRODUCTION: During histoplasmosis, Histoplasma capsulatum soluble antigens (CFAg can be naturally released by yeast cells. Because CFAg can be specifically targeted during infection, in the present study we investigated CFAg release in experimental murine histoplasmosis, and evaluated the host humoral immune response against high-molecular-mass antigens (hMMAg. >150 kDa, the more immunogenic CFAg fraction. METHODS: Mice were infected with 2.2x10(4 H. capsulatum IMT/HC128 yeast cells. The soluble CFAg, IgG anti-CFAg, IgG anti-hMMAg, and IgG-hMMAg circulating immune complexes (CIC levels were determined by enzymelinked immunosorbent assay, at days 0, 7, 14, and 28 post-infection. RESULTS: We observed a progressive increase in circulating levels of CFAg, IgG anti-CFAg, IgG anti-hMMAg, and IgG-hMMAg CIC after H. capsulatum infection. The hMMAg showed a high percentage of carbohydrates and at least two main immunogenic components. CONCLUSIONS: We verified for the first time that hMMAg from H. capsulatum IMT/HC128 strain induce humoral immune response and lead to CIC formation during experimental histoplasmosis.

  12. Source-specific sewage pollution detection in urban river waters using pharmaceuticals and personal care products as molecular indicators.

    Science.gov (United States)

    Kiguchi, Osamu; Sato, Go; Kobayashi, Takashi

    2016-11-01

    Source-specific elucidation of domestic sewage pollution caused by various effluent sources in an urban river water, as conducted for this study, demands knowledge of the relation between concentrations of pharmaceuticals and personal care products (PPCPs) as molecular indicators (caffeine, carbamazepine, triclosan) and water quality concentrations of total nitrogen (T-N) and total phosphorous (T-P). River water and wastewater samples from the Asahikawa River Basin in northern Japan were analyzed using derivatization-gas chromatography/mass spectrometry. Caffeine, used as an indicator of domestic sewage in the Asahikawa River Basin, was more ubiquitous than either carbamazepine or triclosan (92-100 %). Its concentration was higher than any target compound used to assess the basin: caffeine, caffeine concentrations detected in wastewater effluents and the strongly positive mutual linear correlation between caffeine and T-N or T-P (R 2  > 0.759) reflect the contribution of septic tank system effluents to the lower Asahikawa River Basin. Results of relative molecular indicators in combination with different molecular indicators (caffeine/carbamazepine and triclosan/carbamazepine) and cluster analysis better reflect the contribution of sewage than results obtained using concentrations of respective molecular indicators and cluster analysis. Relative molecular indicators used with water quality parameters (e.g., caffeine/T-N ratio) in this study provide results more clearly, relatively, and quantitatively than results obtained using molecular indicators alone. Moreover, the caffeine/T-N ratio reflects variations of caffeine flux from effluent sources. These results suggest strongly relative molecular indicators are also useful indicators, reflecting differences in spatial contributions of domestic sources for PPCPs in urban areas.

  13. Mass amplifying probe for sensitive fluorescence anisotropy detection of small molecules in complex biological samples.

    Science.gov (United States)

    Cui, Liang; Zou, Yuan; Lin, Ninghang; Zhu, Zhi; Jenkins, Gareth; Yang, Chaoyong James

    2012-07-03

    Fluorescence anisotropy (FA) is a reliable and excellent choice for fluorescence sensing. One of the key factors influencing the FA value for any molecule is the molar mass of the molecule being measured. As a result, the FA method with functional nucleic acid aptamers has been limited to macromolecules such as proteins and is generally not applicable for the analysis of small molecules because their molecular masses are relatively too small to produce observable FA value changes. We report here a molecular mass amplifying strategy to construct anisotropy aptamer probes for small molecules. The probe is designed in such a way that only when a target molecule binds to the probe does it activate its binding ability to an anisotropy amplifier (a high molecular mass molecule such as protein), thus significantly increasing the molecular mass and FA value of the probe/target complex. Specifically, a mass amplifying probe (MAP) consists of a targeting aptamer domain against a target molecule and molecular mass amplifying aptamer domain for the amplifier protein. The probe is initially rendered inactive by a small blocking strand partially complementary to both target aptamer and amplifier protein aptamer so that the mass amplifying aptamer domain would not bind to the amplifier protein unless the probe has been activated by the target. In this way, we prepared two probes that constitute a target (ATP and cocaine respectively) aptamer, a thrombin (as the mass amplifier) aptamer, and a fluorophore. Both probes worked well against their corresponding small molecule targets, and the detection limits for ATP and cocaine were 0.5 μM and 0.8 μM, respectively. More importantly, because FA is less affected by environmental interferences, ATP in cell media and cocaine in urine were directly detected without any tedious sample pretreatment. Our results established that our molecular mass amplifying strategy can be used to design aptamer probes for rapid, sensitive, and selective

  14. Equation of state of dense plasmas: Orbital-free molecular dynamics as the limit of quantum molecular dynamics for high-Z elements

    Energy Technology Data Exchange (ETDEWEB)

    Danel, J.-F.; Blottiau, P.; Kazandjian, L.; Piron, R.; Torrent, M. [CEA, DAM, DIF, 91297 Arpajon (France)

    2014-10-15

    The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on a semiclassical approximation and possibly on a gradient correction, is a simulation method available at high temperature. For a high-Z element such as lutetium, we examine how orbital-free molecular dynamics applied to the equation of state of a dense plasma can be regarded as the limit of quantum molecular dynamics at high temperature. For the normal mass density and twice the normal mass density, we show that the pressures calculated with the quantum approach converge monotonically towards those calculated with the orbital-free approach; we observe a faster convergence when the orbital-free approach includes the gradient correction. We propose a method to obtain an equation of state reproducing quantum molecular dynamics results up to high temperatures where this approach cannot be directly implemented. With the results already obtained for low-Z plasmas, the present study opens the way for reproducing the quantum molecular dynamics pressure for all elements up to high temperatures.

  15. The Association of Molecular Gas and Natal Super Star Clusters in Henize 2–10

    Science.gov (United States)

    Johnson, Kelsey E.; Brogan, Crystal L.; Indebetouw, Remy; Testi, Leonardo; Wilner, David J.; Reines, Amy E.; Chen, C.-H. Rosie; Vanzi, Leonardo

    2018-02-01

    We present ALMA observations of the dwarf starburst galaxy He 2–10 in combination with previous SMA CO observations to probe the molecular environments of natal super star clusters (SSCs). These observations include the HCO+(1-0), HCN(1-0), HNC(1-0), and CCH(1-0) molecular lines, as well as 88 GHz continuum with a spatial resolution of 1\\buildrel{\\prime\\prime}\\over{.} 7× 1\\buildrel{\\prime\\prime}\\over{.} 6. After correcting for the contribution from free–free emission to the 88 GHz continuum flux density (∼60% of the 88 GHz emission), we derive a total gas mass for He 2–10 of {M}{gas}=4{--}6× {10}8 M ⊙, roughly 5%–20% of the dynamical mass. Based on a principle component analysis, HCO+ is found to be the best “general” tracer of molecular emission. The line widths and luminosities of the CO emission suggests that the molecular clouds could either be as small as ∼8 pc, or alternately have enhanced line widths. The CO emission and 88 GHz continuum are anti-correlated, suggesting that either the dust and molecular gas are not cospatial, which could reflect that the 88 GHz continuum is dominated by free–free emission. The CO and CCH emission are also relatively anti-correlated, which is consistent with the CCH being photo-enhanced, and/or the CO being dissociated in the regions near the natal SSCs. The molecular line ratios of regions containing the natal star clusters are different from the line ratios observed for regions elsewhere in the galaxy. In particular, the regions with thermal radio emission all have {CO}(2{--}1)/{{HCO}}+(1-0)correlated with the evolutionary stage of the clusters.

  16. Influence of body mass index (BMI on functional improvements at 3 years following total knee replacement: a retrospective cohort study.

    Directory of Open Access Journals (Sweden)

    Paul Baker

    Full Text Available BACKGROUND: The number of patients presenting for total knee replacement who are classified as obese is increasing. The functional benefits of performing TKR in these patients are unclear. AIM: To assess the influence pre-operative body mass index has upon knee specific function, general health status and patient satisfaction at 3 years following total knee replacement. DESIGN: Retrospective comparative cohort study using prospectively collected data from an institutional arthroplasty register. METHODS: 1367 patients were assessed using the Western Ontario and McMaster University Osteoarthritis Index (WOMAC and Medical Outcomes Trust Short Form-36 (SF-36 scores supplemented by a validated measure of satisfaction pre-operatively and subsequently at 1,2 and 3 year post-operatively. Comparisons were made by dividing the cohort into 4 groups based on body mass index (BMI 18.5-25.0 kg/m(2 (n = 253;>25.0-30.0 kg/m(2 (n = 559;>30.0-35.0 kg/m(2 (n = 373;>35.0 kg/m(2 (n = 182. RESULTS: Despite lower pre-operative, 1 and 3 year WOMAC and SF-36 scores patients with the highest BMIs >35.0 kg/m(2 experienced similar improvements to patients with a 'normal' BMI (18.5-25.0 kg/m(2 at 1 year (Difference in WOMAC improvement = 0.0 (95%CI -5.2 to 5.2, p = 1.00 and this improvement was sustained at up to 3 years (Difference in 1 year to 3 year improvement = 2.2 (95%CI: -2.1 to 6.5, p = 1.00. This effect was also observed for the SF-36 mental and physical component scores. Despite equivalent functional improvements levels of satisfaction in the >35.0 kg/m(2 group were lower than for any other BMI group (>35.0 kg/m(2 = 84.6% satisfied versus 18.5-5.0 kg/m(2 = 93.3% satisfied,p = 0.01 as was the proportion of patients who stated they would have the operation again (>35.0 kg/m(2 = 69.6% versus 18.5-25.0 kg/m(2 = 82.2%,p = 0.01. CONCLUSION: Obese and morbidly obese patients gain as much functional benefit from

  17. Investigation of the spectroscopy and relaxation dynamics of benzaldehyde using molecular orbital calculations and laser ionization time-of-flight mass spectroscopy

    Science.gov (United States)

    da Silva, Maria Cristina Rodrigues

    1998-11-01

    Molecular orbital methods and laser ionization mass spectrometry measurements are used to investigate the spectroscopy and relaxation dynamics of benzaldehyde following excitation to its S2(/pi/pi/sp/*) state. Energies, equilibrium geometries and vibrational frequencies of ground and low-lying excited states of benzaldehyde neutral and cation determined by ab initio calculations provide a theoretical description of the electronic spectroscopy of benzaldehyde and of the changes occurring on excitation and ionization. The S2(/pi/pi/sp/*)[/gets]S0 excitation spectrum of jet-cooled benzaldehyde acquired using two-color laser ionization mass spectrometry techniques is interpreted with the aid of these calculations. The spectrum is dominated by the origin band and by transitions involving some of the ring modes consistent with the results of the molecular orbital calculations that indicate that the major geometric changes on excitation to S2 are located in the aromatic ring. Ten fundamental vibrations of the S2(/pi/pi/sp/*) state are assigned. The dissociation dynamics of benzaldehyde into benzene and carbon monoxide following excitation to its S2(/pi/pi/sp/*) state are investigated under jet- cooled conditions by two-color laser ionization mass spectrometry using a pump-probe technique. This experimental arrangement allows monitoring the benzaldehyde reactant and the benzene product ion signals as a function of the time delay between the excitation and ionization steps. A kinetic model is proposed to explain the observed biexponential decay of the benzaldehyde signal and the single exponential growth of the benzene product signal in terms of a sequential decay of two excited states of benzaldehyde, one of which leads to formation of benzene molecules in its lowest triplet state. Reactant disappearance and product appearance rates are determined for a number of vibronic transitions of the S2 state. They are found to increase with excitation energy without any indication

  18. High-latitude molecular clouds and infrared cirrus

    International Nuclear Information System (INIS)

    Vries, H.W. de.

    1988-01-01

    The high-latitude infrared cirrus detected by IRAS is identified with atomic and molecular clouds. These clouds are small (usually less than 1 sq. deg.) and show weak CO emission. On the basis of a distance of 100 pc they are characterized by a mass of a few solar masses and a radius of about 1 pc. Thermal radiation by dust as a results of heating by the diffuse interstellar radiation field is the most-plausible origin of the cirrus emission at far-infrared wavelengths. On the basis of plausible assumptions regarding the uniformity of both the gas-to-dust ratio and the heating and cooling of the dust, the flux density at 100 μm from regions with low visual extinction should be a good tracer of the gas column density. Indeed, the data show an approximately linear proportionality between N(HI), obtained from 21-cm observations, and I 100 (HI), the flux density from dust associated with HI. If the ratio of column density to flux density in high-latitude molecular clouds is equal to the corresponding relation in atomic ones, a value for the ratio of H 2 column density to CO velocity-integrated radiation temperature may be obtained. Although low-mass clouds may be large in number, the fraction of the Galactic molecular mass in the form of these clouds is probably no more than 1%

  19. Mapping of low molecular weight heparins using reversed phase ion pair liquid chromatography-mass spectrometry.

    Science.gov (United States)

    Li, Daoyuan; Chi, Lequan; Jin, Lan; Xu, Xiaohui; Du, Xuzhao; Ji, Shengli; Chi, Lianli

    2014-01-01

    Low molecular weight heparins (LMWHs) are structurally complex, highly sulfated and negatively charged, linear carbohydrate polymers prepared by chemical or enzymatic depolymerization of heparin. They are widely used as anticoagulant drugs possessing better bioavailability, longer half-life, and lower side effects than heparin. Comprehensive structure characterization of LMWHs is important for drug quality assurance, generic drug application, and new drug research and development. However, fully characterization of all oligosaccharide chains in LMWHs is not feasible for current available analytical technologies due to their structure complexity and heterogeneity. Fingerprinting profiling is an efficient way for LMWHs' characterization and comparison. In this work, we present a simple, sensitive, and powerful analytical approach for structural characterization of LMWHs. Two different LMWHs, enoxaparin and nadroparin, were analyzed using reversed phase ion pair electrospray ionization mass spectrometry (RPIP-ESI-MS). More than 200 components were identified, including major structures, minor structures, and process related impurities. This approach is robust for high resolution and complementary fingerprinting analysis of LMWHs. Copyright © 2013 Elsevier Ltd. All rights reserved.

  20. Aggregation work at polydisperse micellization: ideal solution and "dressed micelle" models comparing to molecular dynamics simulations.

    Science.gov (United States)

    Burov, S V; Shchekin, A K

    2010-12-28

    General thermodynamic relations for the work of polydisperse micelle formation in the model of ideal solution of molecular aggregates in nonionic surfactant solution and the model of "dressed micelles" in ionic solution have been considered. In particular, the dependence of the aggregation work on the total concentration of nonionic surfactant has been analyzed. The analogous dependence for the work of formation of ionic aggregates has been examined with regard to existence of two variables of a state of an ionic aggregate, the aggregation numbers of surface active ions and counterions. To verify the thermodynamic models, the molecular dynamics simulations of micellization in nonionic and ionic surfactant solutions at two total surfactant concentrations have been performed. It was shown that for nonionic surfactants, even at relatively high total surfactant concentrations, the shape and behavior of the work of polydisperse micelle formation found within the model of the ideal solution at different total surfactant concentrations agrees fairly well with the numerical experiment. For ionic surfactant solutions, the numerical results indicate a strong screening of ionic aggregates by the bound counterions. This fact as well as independence of the coefficient in the law of mass action for ionic aggregates on total surfactant concentration and predictable behavior of the "waterfall" lines of surfaces of the aggregation work upholds the model of "dressed" ionic aggregates.

  1. Automatic Compound Annotation from Mass Spectrometry Data Using MAGMa.

    NARCIS (Netherlands)

    Ridder, L.O.; Hooft, van der J.J.J.; Verhoeven, S.

    2014-01-01

    The MAGMa software for automatic annotation of mass spectrometry based fragmentation data was applied to 16 MS/MS datasets of the CASMI 2013 contest. Eight solutions were submitted in category 1 (molecular formula assignments) and twelve in category 2 (molecular structure assignment). The MS/MS

  2. Total aerobic destruction of azo contaminants with nanoscale zero-valent copper at neutral pH: promotion effect of in-situ generated carbon center radicals.

    Science.gov (United States)

    Dong, Guohui; Ai, Zhihui; Zhang, Lizhi

    2014-12-01

    In this study, nanoscale zero-valent copper (nZVC) was synthesized with a facile solvothermal method and used for the aerobic removal of azo contaminants at neutral pH for the first time. We found that both Cu(I) and OH generated during the nZVC induced molecular oxygen activation process accounted for the rapid total destruction of azo contaminants in the nZVC/Air system, where nZVC could activate molecular oxygen to produce H2O2, and also release Cu(I) to break the -NN- bond of azo contaminants via the sandmeyer reaction for the generation of carbon center radicals. The in-situ generated carbon center radicals would then react with OH produced by the Cu(I) catalyzed decomposition of H2O2, resulting in the generation of low molecular weight organic acids and their subsequent mineralization. The indispensible role of Cu(I) catalyzed sandmeyer reaction and the promotion effect of in-situ generated carbon center radicals on the rapid total destruction of azo contaminants in the nZVC/Air system were confirmed by gas chromatography-mass spectrometry analysis. This study can deepen our understanding on the degradation of organic pollutant with molecular oxygen activated by zero valent metal, and also provide a new method to remove azo contaminants at neutral pH. Copyright © 2014 Elsevier Ltd. All rights reserved.

  3. Media optimization for elevated molecular weight and mass production of pigment-free pullulan.

    Science.gov (United States)

    Yu, Xiaoliu; Wang, Yulei; Wei, Gongyuan; Dong, Yingying

    2012-07-01

    In this study, an Aureobasidium pullulans SZU 1001 mutant, deficient in pigment production, was screened by complex UV and γ-ray mutagenesis. Medium composition optimization for increased pullulan molecular weight and production was conducted using this mutant. Six nutrients: yeast extract, (NH4)2SO4, K2HPO4, NaCl, MgSO4·7H2O and CaCl2 were detected within pullulan production in flasks. It is shown that NaCl and K2HPO4 have significant influences on molecular weight of pullulan, while yeast extract and (NH4)2SO4 significantly affect pullulan yield. To achieve a higher molecular weight and more efficient pullulan production, a response surface methodology approach was introduced to predict an optimal nutrient combination. A molecular weight of 5.74 × 10(6) and pullulan yield on glucose of 51.30% were obtained under batch pullulan fermentation with the optimized media, which increased molecular weight and pullulan production by 97.25% and 11.04%, respectively compared with the control media. Copyright © 2012 Elsevier Ltd. All rights reserved.

  4. Detection of intact megadalton protein assemblies of vanillyl-alcohol oxidase by mass spectrometry

    NARCIS (Netherlands)

    Berkel, van W.J.H.; Heuvel, van den R.H.H.; Versluis, C.; Heck, A.

    2000-01-01

    Well-resolved ion signals of intact large protein assemblies, with molecular masses extending above one million Dalton, have been detected and mass analyzed using electrospray ionization mass spectrometry, with an uncertainty in mass of <0.2&Eth;The mass spectral data seem to reflect known

  5. Molecular Pathogenesis of Spondyloarthritis

    DEFF Research Database (Denmark)

    Carlsen, Thomas Gelsing

    This dissertation includes a presentation of knowledge on the molecular pathogenesis of spondyloarthritis achieved through a PhD programme at Aalborg University from 1.12.2011 - 1.12.2014. Work was carried out in the Laboratory of Medical Mass Spectrometry, headed by: Professor Svend Birkelund...

  6. Identification and imaging of modern paints using Secondary Ion Mass Spectrometry with MeV ions

    DEFF Research Database (Denmark)

    Bogdanović Radović, Iva; Siketić, Zdravko; Jembrih-Simbürger, Dubravka

    2017-01-01

    Secondary Ion Mass Spectrometry using MeV ion excitation was applied to analyse modern paint materials containing synthetic organic pigments and binders. It was demonstrated that synthetic organic pigments and binder components with molecular masses in the m/z range from 1 to 1200 could be identi......Secondary Ion Mass Spectrometry using MeV ion excitation was applied to analyse modern paint materials containing synthetic organic pigments and binders. It was demonstrated that synthetic organic pigments and binder components with molecular masses in the m/z range from 1 to 1200 could...... be identified in different paint samples with a high efficiency and in a single measurement. Different ways of mounting of mostly insulating paint samples were tested prior to the analysis in order to achieve the highest possible yield of pigment main molecular ions. As Time-of-Flight mass spectrometer for Me......V Secondary Ion Mass Spectrometry is attached to the heavy ion microprobe, molecular imaging on cross-sections of small paint fragments was performed using focused ions. Due to the fact that molecules are extracted from the uppermost layer of the sample and to avoid surface contamination, the paint samples...

  7. Molecular imaging of myocardial infarction with Gadofluorine P – A combined magnetic resonance and mass spectrometry imaging approach

    Directory of Open Access Journals (Sweden)

    Fabian Lohöfer

    2018-04-01

    Full Text Available Background: Molecular MRI is becoming increasingly important for preclinical research. Validation of targeted gadolinium probes in tissue however has been cumbersome up to now. Novel methodology to assess gadolinium distribution in tissue after in vivo application is therefore needed. Purpose: To establish combined Magnetic Resonance Imaging (MRI and Mass Spectrometry Imaging (MSI for improved detection and quantification of Gadofluorine P deposition in scar formation and myocardial remodeling. Materials and methods: Animal studies were performed according to institutionally approved protocols. Myocardial infarction was induced by permanent ligation of the left ascending artery (LAD in C57BL/6J mice. MRI was performed at 7T at 1 week and 6 weeks after myocardial infarction. Gadofluorine P was used for dynamic T1 mapping of extracellular matrix synthesis during myocardial healing and compared to Gd-DTPA. After in vivo imaging contrast agent concentration as well as distribution in tissue were validated and quantified by spatially resolved Matrix-Assisted Laser Desorption Ionization (MALDI MSI and Laser Ablation – Inductively Coupled Plasma – Mass Spectrometry (LA-ICP-MS imaging. Results: Both Gadofluorine P enhancement as well as local tissue content in the myocardial scar were highest at 15 minutes post injection. R1 values increased from 1 to 6 weeks after MI (1.62 s−1 vs 2.68 s−1, p = 0.059 paralleled by an increase in Gadofluorine P concentration in the infarct from 0.019 mM at 1 week to 0.028 mM at 6 weeks (p = 0.048, whereas Gd-DTPA enhancement showed no differences (3.95 s−1 vs 3.47 s−1, p = 0.701. MALDI-MSI results were corroborated by elemental LA-ICP-MS of Gadolinium in healthy and infarcted myocardium. Histology confirmed increased extracellular matrix synthesis at 6 weeks compared to 1 week. Conclusion: Adding quantitative MSI to MR imaging enables a quantitative validation of Gadofluorine P distribution in the heart

  8. Could Zb(10610) be a B*B-bar molecular state?

    International Nuclear Information System (INIS)

    Zhang Jianrong; Zhong Ming; Huang Mingqiu

    2011-01-01

    Assuming the newly observed structure Z b (10610) as a bottomonium-like molecular state B*B-bar, we calculate its mass in the framework of QCD sum rules. The numerical result is 10.54±0.22 GeV for B*B-bar, which coincide with the mass of Z b (10610). This consolidates the statement made by Belle Collaboration that the Z b (10610) resonance could be a B*B-bar molecular state.

  9. Five-minute grid of total marine bird biomass densities surveyed off central California - selected cool water temperature periods, 1980-2001 (CDAS data set AL3_MASS.shp)

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — AL3_MASS is a polygon shapefile representing 5 minute x 5 minute latitude x longitude cells that house the overall total biomass densities (kg/sq km) of up to 76...

  10. Mass spectrometry in epigenetic research

    DEFF Research Database (Denmark)

    Beck, Hans Christian

    2010-01-01

    cancers has gained tremendous interest in recent years, and many of these inhibitors are currently undergoing clinical trials. Despite intense research, however, the exact molecular mechanisms of action of these molecules remain, to a wide extent, unclear. The recent application of mass spectrometry...

  11. Technical and operational assessment of molecular nanotechnology for space operations

    Science.gov (United States)

    McKendree, Thomas Lawrence

    2001-07-01

    This study assesses the performance of conventional technology and three levels of molecular nanotechnology (MNT) for space operations. The measures of effectiveness are technical performance parameters for five space transportation architectures, and the total logistics cost for an evaluation scenario with mining, market and factory locations on the Moon, Mars and asteroids. On these measures of effectiveness, improvements of 2--4 orders of magnitude are seen in chemical rockets, solar electric ion engines, solar sail accelerations (but not transit times), and in structural masses for planetary skyhooks and towers. Improvements in tether performance and logistics costs are nearer to 1 order of magnitude. Appendices suggest additional improvements may be possible in space mining, closed-environment life support, flexible operations, and with other space transportation architectures. In order to assess logistics cost, this research extends the facility location problem of location theory to orbital space. This extension supports optimal siting of a single facility serving circular, coplanar orbits, locations in elliptic planetary and moon orbits, and heuristic siting of multiple facilities. It focuses on conventional rocket transportation, and on high performance rockets supplying at least 1 m/s2 acceleration and 500,000 m/s exhaust velocity. Mathematica implementations are provided in appendices. Simple MNT allows diamond and buckytube construction. The main benefits are in chemical rocket performance, solar panel specific power, solar electric ion engine performance, and skyhook and tower structural masses. Complex MNT allows very small machinery, permitting large increases in solar panel specific power, which enables solar electric ion engines that are high performance rockets, and thus reduces total logistics costs an order of magnitude. Most Advance MNT allows molecular manufacturing, which enables self-repair, provides at least marginal improvements in nearly

  12. Comprehensive characterization of molecular interactions based on nanomechanics.

    Directory of Open Access Journals (Sweden)

    Murali Krishna Ghatkesar

    Full Text Available Molecular interaction is a key concept in our understanding of the biological mechanisms of life. Two physical properties change when one molecular partner binds to another. Firstly, the masses combine and secondly, the structure of at least one binding partner is altered, mechanically transducing the binding into subsequent biological reactions. Here we present a nanomechanical micro-array technique for bio-medical research, which not only monitors the binding of effector molecules to their target but also the subsequent effect on a biological system in vitro. This label-free and real-time method directly and simultaneously tracks mass and nanomechanical changes at the sensor interface using micro-cantilever technology. To prove the concept we measured lipid vesicle (approximately 748*10(6 Da adsorption on the sensor interface followed by subsequent binding of the bee venom peptide melittin (2840 Da to the vesicles. The results show the high dynamic range of the instrument and that measuring the mass and structural changes simultaneously allow a comprehensive discussion of molecular interactions.

  13. Simulation of shock-induced energy flux in molecular solids. Revision 1

    International Nuclear Information System (INIS)

    Karo, A.M.; Walker, F.E.; DeBoni, T.M.; Hardy, J.R.

    1984-01-01

    Computer molecular dynamics has been used to study the time evolution of the energy of diatomic molecules embedded in a monatomic host lattice when the system is shock loaded. Center-of-mass, rotational, and internal energies were each monitored. For H 2 and CH groups in an iron host, the results demonstrate rapid and violent internal excitation of a totally athermal nature. The origins of this are discussed as are the reasons for the absence of a similar effect for a CH group in a carbon lattice. From these results for diatomic systems it is argued that large molecules, similarly treated, may easily be excited to the point of rupture. If they are so situated (e.g., at or near a surface) that during, or shortly after, excitation they escape from the lattice, they will rupture rather than de-excite and thus generate molecular fragments (e.g., free radicals) which could, in the case of an explosive system, serve to initiate detonation

  14. Fat mass measured by DXA varies with scan velocity

    DEFF Research Database (Denmark)

    Black, Eva; Petersen, Liselotte; Kreutzer, Martin

    2002-01-01

    To study the influence of scan velocities of DXA on the measured size of fat mass, lean body mass, bone mineral content and density, and total body weight.......To study the influence of scan velocities of DXA on the measured size of fat mass, lean body mass, bone mineral content and density, and total body weight....

  15. Mass Spectrometry Imaging for the Classification of Tumor Tissue

    NARCIS (Netherlands)

    Mascini, N.E.

    2016-01-01

    Mass spectrometry imaging (MSI) can detect and identify many different molecules without the need for labeling. In addition, it can provide their spatial distributions as ‘molecular maps’. These features make MSI well suited for studying the molecular makeup of tumor tissue. Currently, there is an

  16. Molecular species composition of plant cardiolipin determined by liquid chromatography mass spectrometry

    Science.gov (United States)

    Zhou, Yonghong; Peisker, Helga

    2016-01-01

    Cardiolipin (CL), an anionic phospholipid of the inner mitochondrial membrane, provides essential functions for stabilizing respiratory complexes and is involved in mitochondrial morphogenesis and programmed cell death in animals. The role of CL and its metabolism in plants are less well understood. The measurement of CL in plants, including its molecular species composition, is hampered by the fact that CL is of extremely low abundance, and that plants contain large amounts of interfering compounds including galactolipids, neutral lipids, and pigments. We used solid phase extraction by anion exchange chromatography to purify CL from crude plant lipid extracts. LC/MS was used to determine the content and molecular species composition of CL. Thus, up to 23 different molecular species of CL were detected in different plant species, including Arabidopsis, mung bean, spinach, barley, and tobacco. Similar to animals, plant CL is dominated by highly unsaturated species, mostly containing linoleic and linolenic acid. During phosphate deprivation or exposure to an extended dark period, the amount of CL decreased in Arabidopsis, accompanied with an increased degree in unsaturation. The mechanism of CL remodeling during stress, and the function of highly unsaturated CL molecular species, remains to be defined. PMID:27179363

  17. Molecular Cloning and Pharmacological Properties of an Acidic PLA2 from Bothrops pauloensis Snake Venom

    Science.gov (United States)

    Ferreira, Francis Barbosa; Gomes, Mário Sérgio Rocha; Naves de Souza, Dayane Lorena; Gimenes, Sarah Natalie Cirilo; Castanheira, Letícia Eulalio; Borges, Márcia Helena; Rodrigues, Renata Santos; Yoneyama, Kelly Aparecida Geraldo; Homsi Brandeburgo, Maria Inês; Rodrigues, Veridiana M.

    2013-01-01

    In this work, we describe the molecular cloning and pharmacological properties of an acidic phospholipase A2 (PLA2) isolated from Bothrops pauloensis snake venom. This enzyme, denominated BpPLA2-TXI, was purified by four chromatographic steps and represents 2.4% of the total snake venom protein content. BpPLA2-TXI is a monomeric protein with a molecular mass of 13.6 kDa, as demonstrated by Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF) analysis and its theoretical isoelectric point was 4.98. BpPLA2-TXI was catalytically active and showed some pharmacological effects such as inhibition of platelet aggregation induced by collagen or ADP and also induced edema and myotoxicity. BpPLA2-TXI displayed low cytotoxicity on TG-180 (CCRF S 180 II) and Ovarian Carcinoma (OVCAR-3), whereas no cytotoxicity was found in regard to MEF (Mouse Embryonic Fibroblast) and Sarcoma 180 (TIB-66). The N-terminal sequence of forty-eight amino acid residues was determined by Edman degradation. In addition, the complete primary structure of 122 amino acids was deduced by cDNA from the total RNA of the venom gland using specific primers, and it was significantly similar to other acidic D49 PLA2s. The phylogenetic analyses showed that BpPLA2-TXI forms a group with other acidic D49 PLA2s from the gender Bothrops, which are characterized by a catalytic activity associated with anti-platelet effects. PMID:24304676

  18. Mass-Selective Laser Photoionization.

    Science.gov (United States)

    Smalley, R. E.

    1982-01-01

    Discusses the nature and applications of mass-selective laser photoionization. The ionization can be done with a single intense laser pulse lasting a few billionths of a second with no molecular fragmentation. Applications focus on: (1) benzene clusters, excimers, and exciplexes; (2) metal clusters; and (3) triplet formation and decay. (Author/JN)

  19. Unlocking CO Depletion in Protoplanetary Disks. I. The Warm Molecular Layer

    Science.gov (United States)

    Schwarz, Kamber R.; Bergin, Edwin A.; Cleeves, L. Ilsedore; Zhang, Ke; Öberg, Karin I.; Blake, Geoffrey A.; Anderson, Dana

    2018-03-01

    CO is commonly used as a tracer of the total gas mass in both the interstellar medium and in protoplanetary disks. Recently, there has been much debate about the utility of CO as a mass tracer in disks. Observations of CO in protoplanetary disks reveal a range of CO abundances, with measurements of low CO to dust mass ratios in numerous systems. One possibility is that carbon is removed from CO via chemistry. However, the full range of physical conditions conducive to this chemical reprocessing is not well understood. We perform a systematic survey of the time dependent chemistry in protoplanetary disks for 198 models with a range of physical conditions. We vary dust grain size distribution, temperature, comic-ray and X-ray ionization rates, disk mass, and initial water abundance, detailing what physical conditions are necessary to activate the various CO depletion mechanisms in the warm molecular layer. We focus our analysis on the warm molecular layer in two regions: the outer disk (100 au) well outside the CO snowline and the inner disk (19 au) just inside the midplane CO snowline. After 1 Myr, we find that the majority of models have a CO abundance relative to H2 less than 10‑4 in the outer disk, while an abundance less than 10‑5 requires the presence of cosmic-rays. Inside the CO snowline, significant depletion of CO only occurs in models with a high cosmic-ray rate. If cosmic-rays are not present in young disks, it is difficult to chemically remove carbon from CO. Additionally, removing water prior to CO depletion impedes the chemical processing of CO. Chemical processing alone cannot explain current observations of low CO abundances. Other mechanisms must also be involved.

  20. Surface Mass Balance Contributions to Acceleration of Antarctic Ice Mass Loss during 2003- 2013

    Science.gov (United States)

    Seo, K. W.; Wilson, C. R.; Scambos, T. A.; Kim, B. M.; Waliser, D. E.; Tian, B.; Kim, B.; Eom, J.

    2015-12-01

    Recent observations from satellite gravimetry (the GRACE mission) suggest an acceleration of ice mass loss from the Antarctic Ice Sheet (AIS). The contribution of surface mass balance changes (due to variable precipitation) is compared with GRACE-derived mass loss acceleration by assessing the estimated contribution of snow mass from meteorological reanalysis data. We find that over much of the continent, the acceleration can be explained by precipitation anomalies. However, on the Antarctic Peninsula and other parts of West Antarctica mass changes are not explained by precipitation and are likely associated with ice discharge rate increases. The total apparent GRACE acceleration over all of the AIS between 2003 and 2013 is -13.6±7.2 GTon/yr2. Of this total, we find that the surface mass balance component is -8.2±2.0 GTon/yr2. However, the GRACE estimate appears to contain errors arising from the atmospheric pressure fields used to remove air mass effects. The estimated acceleration error from this effect is about 9.8±5.8 GTon/yr2. Correcting for this yields an ice discharge acceleration of -15.1±6.5 GTon/yr2.

  1. Diverging effects of isotopic fractionation upon molecular diffusion of noble gases in water: mechanistic insights through ab initio molecular dynamics simulations.

    Science.gov (United States)

    Pinto de Magalhães, Halua; Brennwald, Matthias S; Kipfer, Rolf

    2017-03-22

    Atmospheric noble gases are routinely used as natural tracers to analyze gas transfer processes in aquatic systems. Their isotopic ratios can be employed to discriminate between different physical transport mechanisms by comparison to the unfractionated atmospheric isotope composition. In many applications of aquatic systems molecular diffusion was thought to cause a mass dependent fractionation of noble gases and their isotopes according to the square root ratio of their masses. However, recent experiments focusing on isotopic fractionation within a single element challenged this broadly accepted assumption. The determined fractionation factors of Ne, Ar, Kr and Xe isotopes revealed that only Ar follows the prediction of the so-called square root relation, whereas within the Ne, Kr and Xe elements no mass-dependence was found. The reason for this unexpected divergence of Ar is not yet understood. The aim of our computational exercise is to establish the molecular-resolved mechanisms behind molecular diffusion of noble gases in water. We make the hypothesis that weak intermolecular interactions are relevant for the dynamical properties of noble gases dissolved in water. Therefore, we used ab initio molecular dynamics to explicitly account for the electronic degrees of freedom. Depending on the size and polarizability of the hydrophobic particles such as noble gases, their motion in dense and polar liquids like water is subject to different diffusive regimes: the inter-cavity hopping mechanism of small particles (He, Ne) breaks down if a critical particle size achieved. For the case of large particles (Kr, Xe), the motion through the water solvent is governed by mass-independent viscous friction leading to hydrodynamical diffusion. Finally, Ar falls in between the two diffusive regimes, where particle dispersion is propagated at the molecular collision time scale of the surrounding water molecules.

  2. Molecular subtypes and imaging phenotypes of breast cancer

    Directory of Open Access Journals (Sweden)

    Nariya Cho

    2016-10-01

    Full Text Available During the last 15 years, traditional breast cancer classifications based on histopathology have been reorganized into the luminal A, luminal B, human epidermal growth factor receptor 2 (HER2, and basal-like subtypes based on gene expression profiling. Each molecular subtype has shown varying risk for progression, response to treatment, and survival outcomes. Research linking the imaging phenotype with the molecular subtype has revealed that non-calcified, relatively circumscribed masses with posterior acoustic enhancement are common in the basal-like subtype, spiculated masses with a poorly circumscribed margin and posterior acoustic shadowing in the luminal subtype, and pleomorphic calcifications in the HER2-enriched subtype. Understanding the clinical implications of the molecular subtypes and imaging phenotypes could help radiologists guide precision medicine, tailoring medical treatment to patients and their tumor characteristics.

  3. Molecular subtypes and imaging phenotypes of breast cancer

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Nariya [Dept. of Radiology, Seoul National University Hospital, Seoul (Korea, Republic of)

    2016-08-15

    During the last 15 years, traditional breast cancer classifications based on histopathology have been reorganized into the luminal A, luminal B, human epidermal growth factor receptor 2 (HER2), and basal-like subtypes based on gene expression profiling. Each molecular subtype has shown varying risk for progression, response to treatment, and survival outcomes. Research linking the imaging phenotype with the molecular subtype has revealed that non-calcified, relatively circumscribed masses with posterior acoustic enhancement are common in the basal-like subtype, spiculated masses with a poorly circumscribed margin and posterior acoustic shadowing in the luminal subtype, and pleomorphic calcifications in the HER2-enriched subtype. Understanding the clinical implications of the molecular subtypes and imaging phenotypes could help radiologists guide precision medicine, tailoring medical treatment to patients and their tumor characteristics.