Multiple reaction monitoring-ion pair finder: a systematic approach to transform nontargeted mode to pseudotargeted mode for metabolomics study based on liquid chromatography-mass spectrometry.

PubMed

Luo, Ping; Dai, Weidong; Yin, Peiyuan; Zeng, Zhongda; Kong, Hongwei; Zhou, Lina; Wang, Xiaolin; Chen, Shili; Lu, Xin; Xu, Guowang

2015-01-01

Pseudotargeted metabolic profiling is a novel strategy combining the advantages of both targeted and untargeted methods. The strategy obtains metabolites and their product ions from quadrupole time-of-flight (Q-TOF) MS by information-dependent acquisition (IDA) and then picks targeted ion pairs and measures them on a triple-quadrupole MS by multiple reaction monitoring (MRM). The picking of ion pairs from thousands of candidates is the most time-consuming step of the pseudotargeted strategy. Herein, a systematic and automated approach and software (MRM-Ion Pair Finder) were developed to acquire characteristic MRM ion pairs by precursor ions alignment, MS(2) spectrum extraction and reduction, characteristic product ion selection, and ion fusion. To test the reliability of the approach, a mixture of 15 metabolite standards was first analyzed; the representative ion pairs were correctly picked out. Then, pooled serum samples were further studied, and the results were confirmed by the manual selection. Finally, a comparison with a commercial peak alignment software was performed, and a good characteristic ion coverage of metabolites was obtained. As a proof of concept, the proposed approach was applied to a metabolomics study of liver cancer; 854 metabolite ion pairs were defined in the positive ion mode from serum. Our approach provides a high throughput method which is reliable to acquire MRM ion pairs for pseudotargeted metabolomics with improved metabolite coverage and facilitate more reliable biomarkers discoveries.

Evaluating focused ion beam patterning for position-controlled nanowire growth using computer vision

NASA Astrophysics Data System (ADS)

Mosberg, A. B.; Myklebost, S.; Ren, D.; Weman, H.; Fimland, B. O.; van Helvoort, A. T. J.

2017-09-01

To efficiently evaluate the novel approach of focused ion beam (FIB) direct patterning of substrates for nanowire growth, a reference matrix of hole arrays has been used to study the effect of ion fluence and hole diameter on nanowire growth. Self-catalyzed GaAsSb nanowires were grown using molecular beam epitaxy and studied by scanning electron microscopy (SEM). To ensure an objective analysis, SEM images were analyzed with computer vision to automatically identify nanowires and characterize each array. It is shown that FIB milling parameters can be used to control the nanowire growth. Lower ion fluence and smaller diameter holes result in a higher yield (up to 83%) of single vertical nanowires, while higher fluence and hole diameter exhibit a regime of multiple nanowires. The catalyst size distribution and placement uniformity of vertical nanowires is best for low-value parameter combinations, indicating how to improve the FIB parameters for positioned-controlled nanowire growth.

Ion flow at comet Halley

NASA Technical Reports Server (NTRS)

Johnstone, A.; Coates, A.; Kellock, S.; Wilken, B.; Jockers, K.

1986-01-01

The three-dimensional positive ion analyzer aboard the Giotto spacecraft has been used to study the interaction between protons and alpha-particles in the solar wind and positive ions from comet Halley. Although the first impression of the overall structure is that the plasma flow evolves smoothly as the nucleus is approached, three sharp transitions of relatively small amplitude can be identified on both the inbound and outbound legs of the trajectory. The outermost one, at about one million km from the nucleus, appears to be a multiple crossing of a weak bow shock. The innermost one, at 80,000 km, is the boundary where the flowing plasma becomes depleted. On a microscopic scale, the turbulence created by the interaction between the two ion populations extends to a distance of several million km from the nucleus. At Giotto's closest approach to the nucleus, the plasma produced around the spacecraft by dust and gas impacts was much more energetic than had been expected.

Metal complexes of quinolone antibiotics and their applications: an update.

PubMed

Uivarosi, Valentina

2013-09-11

Quinolones are synthetic broad-spectrum antibiotics with good oral absorption and excellent bioavailability. Due to the chemical functions found on their nucleus (a carboxylic acid function at the 3-position, and in most cases a basic piperazinyl ring (or another N-heterocycle) at the 7-position, and a carbonyl oxygen atom at the 4-position) quinolones bind metal ions forming complexes in which they can act as bidentate, as unidentate and as bridging ligand, respectively. In the polymeric complexes in solid state, multiple modes of coordination are simultaneously possible. In strongly acidic conditions, quinolone molecules possessing a basic side nucleus are protonated and appear as cations in the ionic complexes. Interaction with metal ions has some important consequences for the solubility, pharmacokinetics and bioavailability of quinolones, and is also involved in the mechanism of action of these bactericidal agents. Many metal complexes with equal or enhanced antimicrobial activity compared to the parent quinolones were obtained. New strategies in the design of metal complexes of quinolones have led to compounds with anticancer activity. Analytical applications of complexation with metal ions were oriented toward two main directions: determination of quinolones based on complexation with metal ions or, reversely, determination of metal ions based on complexation with quinolones.

Structural characterization by both positive and negative electrospray ion trap mass spectrometry of oligogalacturonates purified by high-performance anion-exchange chromatography.

PubMed

Quéméner, Bernard; Désiré, Cédric; Debrauwer, Laurent; Rathahao, Estelle

2003-01-17

The off-line coupling of high-performance anion-exchange chromatography to electrospray ion trap mass spectrometry (ESI-IT-MS) is described. Two sets of isocratic conditions were optimised for the semi-preparative purification of oligogalacturonates of degree of polymerisation from 4 to 6 by monitoring eluates with either pulsed amperometric detection or evaporative light scattering detection in the presence of an online Dionex Carbohydrate Membrane Desalter (CMD). In these conditions, purified oligogalacturonate solutions were suitable, without further desalting steps, for infusion ESI-IT-MS experiments. This paper provides some interesting features of positive and negative ESI-IT-multiple MS (MSn) of these acidic oligosaccharides. The spectra acquired in both ion modes show characteristic fragments resulting from glycosidic bond and cross-ring cleavages. Under negative ionization conditions, the fragmentation of the singly-charged [M-H]- ions, as well as the Ci-, and Zi-, fragment ions through sequential MSn experiments, was always dominated by product ions from C- and Z-type glycosidic cleavages. All spectra also displayed 0.2 A-type cross-ring cleavage ions which carry linkage information. Collision-induced dissociation (CID) spectra of sodium-cationized species obtained under positive ionization conditions were more complex. Successive MSn experiments also led to the 0.2 A-type cross-ring cleavage ions observed together with B- and Y-type ions. The presence of the 0.2 A ion series was related to Mr 60 (C2H4O2) losses. Combined with the absence of the Mr 30 (CH2O) and the Mr 90 (C3H6O3) ions, these ions were indicative of 1-4 type glycosidic linkage.

Establishment of a Charge Reversal Derivatization Strategy to Improve the Ionization Efficiency of Limaprost and Investigation of the Fragmentation Patterns of Limaprost Derivatives Via Exclusive Neutral Loss and Survival Yield Method

NASA Astrophysics Data System (ADS)

Sun, Dong; Meng, Xiangjun; Ren, Tianming; Fawcett, John Paul; Wang, Hualu; Gu, Jingkai

2018-04-01

Sensitivity is generally an issue in bioassays of prostaglandins and their synthetic analogs due to their extremely low concentration in vivo. To improve the ionization efficiency of limaprost, an oral prostaglandin E1 (PGE1) synthetic analog, we investigated a charge reversal derivatization strategy in electrospray ionization mass spectrometry (ESI-MS). We established that the cholamine derivative exhibits much greater signal intensity in the positive-ion mode compared with limaprost in the negative ion mode. Collision-induced dissociation (CID) involved exclusive neutral mass loss and positive charge migration to form stable cationic product ions with the positive charge on the limaprost residue rather than on the modifying group. This has the effect of maintaining the efficiency and specificity of multiple reaction monitoring (MRM) and avoiding cross talk. CID fragmentation patterns of other limaprost derivatives allowed us to relate the dissociation tendency of different neutral leaving groups to an internal energy distribution scale based on the survival yield method. Knowledge of the energy involved in the production of stabilized positive ions will potentially assist the selection of suitable derivatization reagents for the analysis of a wide variety of lipid acids. [Figure not available: see fulltext.

Experimental studies of systematic multiple-energy operation at HIMAC synchrotron

NASA Astrophysics Data System (ADS)

Mizushima, K.; Katagiri, K.; Iwata, Y.; Furukawa, T.; Fujimoto, T.; Sato, S.; Hara, Y.; Shirai, T.; Noda, K.

2014-07-01

Multiple-energy synchrotron operation providing carbon-ion beams with various energies has been used for scanned particle therapy at NIRS. An energy range from 430 to 56 MeV/u and about 200 steps within this range are required to vary the Bragg peak position for effective treatment. The treatment also demands the slow extraction of beam with highly reliable properties, such as spill, position and size, for all energies. We propose an approach to generating multiple-energy operation meeting these requirements within a short time. In this approach, the device settings at most energy steps are determined without manual adjustments by using systematic parameter tuning depending on the beam energy. Experimental verification was carried out at the HIMAC synchrotron, and its results proved that this approach can greatly reduce the adjustment period.

Determining Double Bond Position in Lipids Using Online Ozonolysis Coupled to Liquid Chromatography and Ion Mobility-Mass Spectrometry.

PubMed

Harris, Rachel A; May, Jody C; Stinson, Craig A; Xia, Yu; McLean, John A

2018-02-06

The increasing focus on lipid metabolism has revealed a need for analytical techniques capable of structurally characterizing lipids with a high degree of specificity. Lipids can exist as any one of a large number of double bond positional isomers, which are indistinguishable by single-stage mass spectrometry alone. Ozonolysis reactions coupled to mass spectrometry have previously been demonstrated as a means for localizing double bonds in unsaturated lipids. Here we describe an online, solution-phase reactor using ozone produced via a low-pressure mercury lamp, which generates aldehyde products diagnostic of cleavage at a particular double bond position. This flow-cell device is utilized in conjunction with structurally selective ion mobility-mass spectrometry. The lamp-mediated reaction was found to be effective for multiple lipid species in both positive and negative ionization modes, and the conversion efficiency from precursor to product ions was tunable across a wide range (20-95%) by varying the flow rate through the ozonolysis device. Ion mobility separation of the ozonolysis products generated additional structural information and revealed the presence of saturated species in a complex mixture. The method presented here is simple, robust, and readily coupled to existing instrument platforms with minimal modifications necessary. For these reasons, application to standard lipidomic workflows is possible and aids in more comprehensive structural characterization of a myriad of lipid species.

Rapid detection and identification of N-acetyl-L-cysteine thioethers using constant neutral loss and theoretical multiple reaction monitoring combined with enhanced product-ion scans on a linear ion trap mass spectrometer.

PubMed

Scholz, Karoline; Dekant, Wolfgang; Völkel, Wolfgang; Pähler, Axel

2005-12-01

A sensitive and specific liquid chromatography-mass spectrometry (LC-MS) method based on the combination of constant neutral loss scans (CNL) with product ion scans was developed on a linear ion trap. The method is applicable for the detection and identification of analytes with identical chemical substructures (such as conjugates of xenobiotics formed in biological systems) which give common CNLs. A specific CNL was observed for thioethers of N-acetyl-L-cysteine (mercapturic acids, MA) by LC-MS/MS. MS and HPLC parameters were optimized with 16 MAs available as reference compounds. All of these provided a CNL of 129 Da in the negative-ion mode. To assess sensitivity, a multiple reaction monitoring (MRM) mode with 251 theoretical transitions using the CNL of 129 Da combined with a product ion scan (IDA thMRM) was compared with CNL combined with a product ion scan (IDA CNL). An information-dependent acquisition (IDA) uses a survey scan such as MRM (multiple reaction monitoring) to generate "informations" and starting a second acquisition experiment such as a product ion scan using these "informations." Th-MRM means calculated transitions and not transitions generated from an available standard in the tuning mode. The product ion spectra provide additional information on the chemical structure of the unknown analytes. All MA standards were spiked in low concentrations to rat urines and were detected with both methods with LODs ranging from 60 pmol/mL to 1.63 nmol/mL with IDA thMRM. The expected product ion spectra were observed in urine. Application of this screening method to biological samples indicated the presence of a number of MAs in urine of unexposed rats, and resulted in the identification of 1,4-dihydroxynonene mercapturic acid as one of these MAs by negative and positive product ion spectra. These results show that the developed methods have a high potential to serve as both a prescreen to detect unknown MAs and to identify these analytes in complex matrix.

Ion cyclotron resonance cell

DOEpatents

Weller, Robert R.

1995-01-01

An ion cyclotron resonance cell having two adjacent sections separated by a center trapping plate. The first section is defined by the center trapping plate, a first end trapping plate, and excitation and detector electrodes. The second section includes a second end trapping plate spaced apart from the center plate, a mirror, and an analyzer. The analyzer includes a wavelength-selective light detector, such as a detector incorporating an acousto-optical device (AOD) and a photodetector. One or more ion guides, grounded plates with holes for the ion beam, are positioned within the vacuum chamber of the mass spectrometer between the ion source and the cell. After ions are trapped and analyzed by ion cyclotron resonance techniques in the first section, the ions of interest are selected according to their mass and passed into the second section for optical spectroscopic studies. The trapped ions are excited by light from a laser and caused thereby to fluoresce. The fluorescent light emitted by the excited ions is reflected by the mirror and directed onto the detector. The AOD is scanned, and the photodetector output is recorded and analyzed. The ions remain in the second section for an extended period, enabling multiple studies to be carried out on the same ensemble of ions.

Radiation damage in dielectric and semiconductor single crystals (direct observation)

NASA Astrophysics Data System (ADS)

Adawi, M. A.; Didyk, A. Yu.; Varichenko, V. S.; Zaitsev, A. M.

1998-11-01

The surfaces of boron-doped synthetic and natural diamonds have been investigated by using the scanning tunnelling microscope (STM) and the scanning electronic microscope (SEM) before and after irradiating the samples with 40Ar (25 MeV), 84Kr (210 MeV) and 125Xe (124 MeV) ions. The structures observed after irradiation showed craters with diameters ranging from 3 nm up to 20 nm, which could be interpreted as single ion tracks and multiple hits of ions at the nearest positions of the surface. In the case of argon ion irradiation, the surface was found to be completely amorphous, but after xenon irradiation one could see parts of surface without amorphism. This can be explained by the influence of high inelastic energy losses. The energy and temperature criteria of crater formation as a result of heavy ion irradiation are introduced.

Initial Binding of Ions to the Interhelical Loops of Divalent Ion Transporter CorA: Replica Exchange Molecular Dynamics Simulation Study

PubMed Central

Zhang, Tong; Mu, Yuguang

2012-01-01

Crystal structures of Thermotoga maritima magnesium transporter CorA, reported in 2006, revealed its homo-pentameric constructions. However, the structure of the highly conserved extracellular interhelical loops remains unsolved, due to its high flexibility. We have explored the configurations of the loops through extensive replica exchange molecular dynamics simulations in explicit solvent model with the presence of either Co(III) Hexamine ions or Mg2+ ions. We found that there are multiple binding sites available on the interhelical loops in which the negatively charged residues, E316 and E320, are located notably close to the positively charged ions during the simulations. Our simulations resolved the distinct binding patterns of the two kinds of ions: Co(III) Hexamine ions were found to bind stronger with the loop than Mg2+ ions with binding free energy −7.3 kJ/mol lower, which is nicely consistent with the previous data. Our study provides an atomic basis description of the initial binding process of Mg2+ ions on the extracellular interhelical loops of CorA and the detailed inhibition mechanism of Co(III) Hexamine ions on CorA ions transportation. PMID:22952795

Miniature Free-Space Electrostatic Ion Thrusters

NASA Technical Reports Server (NTRS)

Hartley, Frank T.; Stephens, James B.

2006-01-01

A miniature electrostatic ion thruster is proposed for maneuvering small spacecraft. In a thruster based on this concept, one or more propellant gases would be introduced into an ionizer based on the same principles as those of the device described in an earlier article, "Miniature Bipolar Electrostatic Ion Thruster". On the front side, positive ions leaving an ionizer element would be accelerated to high momentum by an electric field between the ionizer and an accelerator grid around the periphery of the concave laminate structure. On the front side, electrons leaving an ionizer element would be ejected into free space by a smaller accelerating field. The equality of the ion and electron currents would eliminate the need for an additional electron- or ion-emitting device to keep the spacecraft charge-neutral. In a thruster design consisting of multiple membrane ionizers in a thin laminate structure with a peripheral accelerator grid, the direction of thrust could then be controlled (without need for moving parts in the thruster) by regulating the supply of gas to specific ionizer.

Vacuum chamber for ion manipulation device

DOEpatents

Chen, Tsung-Chi; Tang, Keqi; Ibrahim, Yehia M; Smith, Richard D; Anderson, Gordon A; Baker, Erin M

2014-12-09

An ion manipulation method and device is disclosed. The device includes a pair of substantially parallel surfaces. An array of inner electrodes is contained within, and extends substantially along the length of, each parallel surface. The device includes a first outer array of electrodes and a second outer array of electrodes. Each outer array of electrodes is positioned on either side of the inner electrodes, and is contained within and extends substantially along the length of each parallel surface. A DC voltage is applied to the first and second outer array of electrodes. A RF voltage, with a superimposed electric field, is applied to the inner electrodes by applying the DC voltages to each electrode. Ions either move between the parallel surfaces within an ion confinement area or along paths in the direction of the electric field, or can be trapped in the ion confinement area. A predetermined number of pairs of surfaces are disposed in one or more chambers, forming a multiple-layer ion mobility cyclotron device.

Determination of imidacloprid, metalaxyl, myclobutanil, propham, and thiabendazole in fruits and vegetables by liquid chromatography-atmospheric pressure chemical ionization-mass spectrometry.

PubMed

Pous, X; Ruíz, M J; Picó, Y; Font, G

2001-09-01

Imidacloprid, metalaxyl, myclobutanil, propham, and thiabendazole have been simultaneously determined in strawberries, oranges, potatoes, pears, and melons by matrix solid-phase dispersion (MSPD) followed by liquid chromatography-atmospheric pressure chemical ionization-mass spectrometry (LC-APCI-MS) in positive-ion mode. The samples were homogenized with C8 bonded silica as MSPD sorbent, placed in a glass column, and eluted with dichloromethane. Chromatographic separation of the compounds was achieved on a reversed-phase LC column using a methanol-ammonium formate (50 mmol L(-1)) gradient as a mobile phase. Samples were screened by monitoring the protonated molecular ion at m/z 256 for imidacloprid, 280 for metalaxyl, 289 for myclobutanil, and 202 for thiabendazole, and the main fragment at m/z 138 for propham. Positive samples were confirmed by multiple-ion monitoring. The repeatability (<20%) and recovery (>57%) of the method were good, and limits of detection (<0.05 mg kg(-1)) were adequate.

Detecting negative ions on board small satellites

NASA Astrophysics Data System (ADS)

Lepri, S. T.; Raines, J. M.; Gilbert, J. A.; Cutler, J.; Panning, M.; Zurbuchen, T. H.

2017-04-01

Recent measurements near comets, planets, and their satellites have shown that heavy ions, energetic neutral atoms, molecular ions, and charged dust contain a wealth of information about the origin, evolution, and interaction of celestial bodies with their space environment. Using highly sensitive plasma instruments, positively charged heavy ions have been used to trace exospheric and surface composition of comets, planets, and satellites as well as the composition of interplanetary and interstellar dust. While positive ions dominate throughout the heliosphere, negative ions are also produced from surface interactions. In fact, laboratory experiments have shown that oxygen released from rocky surfaces is mostly negatively charged. Negative ions and negatively charged nanograins have been detected with plasma electron analyzers in several different environments (e.g., by Cassini and Rosetta), though more extensive studies have been challenging without instrumentation dedicated to negative ions. We discuss an adaptation of the Fast Imaging Plasma Spectrometer (FIPS) flown on MErcury Surface, Space ENvironment, GEochemistry and Ranging (MESSENGER) for the measurement of negatively charged particles. MESSENGER/FIPS successfully measured the plasma environment of Mercury from 2011 until 2015, when the mission ended, and has been used to map multiple ion species (H+ through Na+ and beyond) throughout Mercury's space environment. Modifications to the existing instrument design fits within a 3U CubeSat volume and would provide a low mass, low power instrument, ideal for future CubeSat or distributed sensor missions seeking, for the first time, to characterize the contribution of negative particles in the heliospheric plasmas near the planets, moons, comets, and other sources.

Ion cyclotron resonance cell

DOEpatents

Weller, R.R.

1995-02-14

An ion cyclotron resonance cell is disclosed having two adjacent sections separated by a center trapping plate. The first section is defined by the center trapping plate, a first end trapping plate, and excitation and detector electrodes. The second section includes a second end trapping plate spaced apart from the center plate, a mirror, and an analyzer. The analyzer includes a wavelength-selective light detector, such as a detector incorporating an acousto-optical device (AOD) and a photodetector. One or more ion guides, grounded plates with holes for the ion beam, are positioned within the vacuum chamber of the mass spectrometer between the ion source and the cell. After ions are trapped and analyzed by ion cyclotron resonance techniques in the first section, the ions of interest are selected according to their mass and passed into the second section for optical spectroscopic studies. The trapped ions are excited by light from a laser and caused thereby to fluoresce. The fluorescent light emitted by the excited ions is reflected by the mirror and directed onto the detector. The AOD is scanned, and the photodetector output is recorded and analyzed. The ions remain in the second section for an extended period, enabling multiple studies to be carried out on the same ensemble of ions. 5 figs.

Screening and identification of steroidal saponins from Anemarrhena asphodeloides employing UPLC tandem triple quadrupole linear ion trap mass spectrometry.

PubMed

Xia, Yong-Gang; Guo, Xin-Dong; Liang, Jun; Yang, Bing-You; Kuang, Hai-Xue

2017-09-01

This study presents a practical and valid strategy for the screening and structural characterization of Anemarrhena asphodeloides Bge steroidal saponins (SSs) using ultra-high performance liquid chromatography coupled with triple quadrupole linear ion trap mass spectrometry. The whole analytical protocols integrate four-step procedures in the positive mode: (1) rational deduction of mass fragmentation pathways of A. asphodeloides SSs; (2) untargeted screening of potential A. asphodeloides SSs by multiple-ion monitoring-information-dependent-acquiring-enhanced product ion (MIM-IDA-EPI) scan through reverse phase liquid chromatography; (3) comprehensive construction of an ammoniated precursor ion database by combining untargeted MIM-IDA-EPI scans and data literature; and (4) structural interpretation of targeted A. asphodeloides SSs using MIM-IDA-EPI and multiple reaction monitoring (MRM)-IDA-EPI with an energy-resolved technique. The protocols were used to analyze SSs in A. asphodeloides; of the 87 detected SSs that were unambiguously characterized or tentatively identified, 19 compounds were the first to be reported from A. asphodeloides and 13 ones were characterized as potential new compounds. Accuracy of the analytical procedure was demonstrated by structural identification of three SSs by NMR spectroscopy. The proposed schemes hold an excellent promise in the structural prediction and interpretation of complex SSs from plant medicines by mass spectrometry. Copyright © 2017 Elsevier Inc. All rights reserved.

Positive and negative ion beam merging system for neutral beam production

DOEpatents

Leung, Ka-Ngo; Reijonen, Jani

2005-12-13

The positive and negative ion beam merging system extracts positive and negative ions of the same species and of the same energy from two separate ion sources. The positive and negative ions from both sources pass through a bending magnetic field region between the pole faces of an electromagnet. Since the positive and negative ions come from mirror image positions on opposite sides of a beam axis, and the positive and negative ions are identical, the trajectories will be symmetrical and the positive and negative ion beams will merge into a single neutral beam as they leave the pole face of the electromagnet. The ion sources are preferably multicusp plasma ion sources. The ion sources may include a multi-aperture extraction system for increasing ion current from the sources.

N-deethylation and N-oxidation of etamiphylline: identification of etamiphylline-N-oxide in greyhound urine by high performance liquid chromatography-mass spectrometry.

PubMed

Dumasia, M C; Teale, P

2005-01-04

Millophyline-V, (etamiphylline camsylate) was administered intramuscularly to two racing greyhounds at a dose of 10 mg kg(-1). Unhydrolysed pre- and post-administration urine samples were extracted using mixed mode solid phase extraction (SPE) cartridges, the basic isolates derivatised as trimethylsilyl ethers and analysed by positive ion electron ionisation gas chromatography-mass spectrometry (GC/EI+/MS). The parent drug and one metabolite, N-desethyletamiphylline, were detected in urine for up to 72 h. For semi-quantification, urine samples were extracted on-line using a Prospekt sample handler. The analytes retained on the C2 SPE cartridge were eluted by the mobile phase directly on to the analytical high performance liquid chromatography column and analysed by positive ion atmospheric pressure chemical ionisation (LC/APCI+) MS in the multiple selective-ion recording mode. A major peak containing both ions (m/z) 280 and (m/z) 252 was observed. Full scan LC/APCI+/MS of the unknown indicated that the ion at (m/z) 280 was formed by the loss of an oxygen atom [MH+ -->(MH+-O)]. Samples were analysed by positive ion electrospray ionisation LC/MS on two different instruments and the unknown compound was identified as an N-oxide of the tert. nitrogen atom of the 2-(diethylamino)ethyl substituent on N7 of the theophylline nucleus. This compound has not been reported previously either as an in vivo or in vitro metabolite of etamiphylline in any species. Thermal decomposition of the N-oxide could lead to an increase the detection period of the parent drug during routine GC/MS screening of post-competition greyhound urine samples.

Runaway breakdown and hydrometeors in lightning initiation.

PubMed

Gurevich, A V; Karashtin, A N

2013-05-03

The particular electric pulse discharges are observed in thunderclouds during the initiation stage of negative cloud-to-ground lightning. The discharges are quite different from conventional streamers or leaders. A detailed analysis reveals that the shape of the pulses is determined by the runaway breakdown of air in the thundercloud electric field initiated by extensive atmospheric showers (RB-EAS). The high amplitude of the pulse electric current is due to the multiple microdischarges at hydrometeors stimulated and synchronized by the low-energy electrons generated in the RB-EAS process. The series of specific pulse discharges leads to charge reset from hydrometeors to the free ions and creates numerous stretched ion clusters, both positive and negative. As a result, a wide region in the thundercloud with a sufficiently high fractal ion conductivity is formed. The charge transport by ions plays a decisive role in the lightning leader preconditioning.

Improved Multiple-Species Cyclotron Ion Source

NASA Technical Reports Server (NTRS)

Soli, George A.; Nichols, Donald K.

1990-01-01

Use of pure isotope 86Kr instead of natural krypton in multiple-species ion source enables source to produce krypton ions separated from argon ions by tuning cylcotron with which source used. Addition of capability to produce and separate krypton ions at kinetic energies of 150 to 400 MeV necessary for simulation of worst-case ions occurring in outer space.

Plasmon tsunamis on metallic nanoclusters.

PubMed

Lucas, A A; Sunjic, M

2012-03-14

A model is constructed to describe inelastic scattering events accompanying electron capture by a highly charged ion flying by a metallic nanosphere. The electronic energy liberated by an electron leaving the Fermi level of the metal and dropping into a deep Rydberg state of the ion is used to increase the ion kinetic energy and, simultaneously, to excite multiple surface plasmons around the positively charged hole left behind on the metal sphere. This tsunami-like phenomenon manifests itself as periodic oscillations in the kinetic energy gain spectrum of the ion. The theory developed here extends our previous treatment (Lucas et al 2011 New J. Phys. 13 013034) of the Ar(q+)/C(60) charge exchange system. We provide an analysis of how the individual multipolar surface plasmons of the metallic sphere contribute to the formation of the oscillatory gain spectrum. Gain spectra showing characteristic, tsunami-like oscillations are simulated for Ar(15+) ions capturing one electron in distant collisions with Al and Na nanoclusters.

Dual mode ion mobility spectrometer and method for ion mobility spectrometry

DOEpatents

Scott, Jill R [Idaho Falls, ID; Dahl, David A [Idaho Falls, ID; Miller, Carla J [Idaho Falls, ID; Tremblay, Paul L [Idaho Falls, ID; McJunkin, Timothy R [Idaho Falls, ID

2007-08-21

Ion mobility spectrometer apparatus may include an ion interface that is operable to hold positive and negative ions and to simultaneously release positive and negative ions through respective positive and negative ion ports. A first drift chamber is operatively associated with the positive ion port of the ion interface and encloses an electric field therein. A first ion detector operatively associated with the first drift chamber detects positive ions from the first drift chamber. A second drift chamber is operatively associated with the negative ion port of the ion interface and encloses an electric field therein. A second ion detector operatively associated with the second drift chamber detects negative ions from said second drift chamber.

Fragmentation of organic ions bearing fixed multiple charges observed in MALDI MS.

PubMed

Lou, Xianwen; Li, Bao; de Waal, Bas F M; Schill, Jurgen; Baker, Matthew B; Bovee, Ralf A A; van Dongen, Joost L J; Milroy, Lech-Gustav; Meijer, E W

2018-01-01

Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI TOF MS) was used to analyze a series of synthetic organic ions bearing fixed multiple charges. Despite the multiple intrinsic charges, only singly charged ions were recorded in each case. In addition to the pseudo-molecular ions formed by counterion adduction, deprotonation and electron capture, a number of fragment ions were also observed. Charge splitting by fragmentation was found to be a viable route for charge reduction leading to the formation of the observed singly charged fragment ions. Unlike multivalent metal ions, organic ions can rearrange and/or fragment during charge reduction. This fragmentation process will evidently complicate the interpretation of the MALDI MS spectrum. Because MALDI MS is usually considered as a soft ionization technique, the fragment ion peaks can easily be erroneously interpreted as impurities. Therefore, the awareness and understanding of the underlying MALDI-induced fragmentation pathways is essential for a proper interpretation of the corresponding mass spectra. Due to the fragment ions generated during charge reduction, special care should be taken in the MALDI MS analysis of multiply charged ions. In this work, the possible mechanisms by which the organic ions bearing fixed multiple charges fragment are investigated. With an improved understanding of the fragmentation mechanisms, MALDI TOF MS should still be a useful technique for the characterization of organic ions with fixed multiple charges. Copyright © 2017 John Wiley & Sons, Ltd.

Non-Equilibrium Dynamics Contribute to Ion Selectivity in the KcsA Channel

PubMed Central

Haas, Stephan; Farley, Robert A.

2014-01-01

The ability of biological ion channels to conduct selected ions across cell membranes is critical for the survival of both animal and bacterial cells. Numerous investigations of ion selectivity have been conducted over more than 50 years, yet the mechanisms whereby the channels select certain ions and reject others are not well understood. Here we report a new application of Jarzynski’s Equality to investigate the mechanism of ion selectivity using non-equilibrium molecular dynamics simulations of Na+ and K+ ions moving through the KcsA channel. The simulations show that the selectivity filter of KcsA adapts and responds to the presence of the ions with structural rearrangements that are different for Na+ and K+. These structural rearrangements facilitate entry of K+ ions into the selectivity filter and permeation through the channel, and rejection of Na+ ions. A mechanistic model of ion selectivity by this channel based on the results of the simulations relates the structural rearrangement of the selectivity filter to the differential dehydration of ions and multiple-ion occupancy and describes a mechanism to efficiently select and conduct K+. Estimates of the K+/Na+ selectivity ratio and steady state ion conductance for KcsA from the simulations are in good quantitative agreement with experimental measurements. This model also accurately describes experimental observations of channel block by cytoplasmic Na+ ions, the “punch through” relief of channel block by cytoplasmic positive voltages, and is consistent with the knock-on mechanism of ion permeation. PMID:24465882

Simultaneous determination of asperosaponin VI and its active metabolite hederagenin in rat plasma by liquid chromatography-tandem mass spectrometry with positive/negative ion-switching electrospray ionization and its application in pharmacokinetic study.

PubMed

Zhu, He; Ding, Li; Shakya, Shailendra; Qi, Xiemin; Hu, Linlin; Yang, Xiaolin; Yang, Zhonglin

2011-11-15

A new liquid chromatography-tandem mass spectrometry (LC-MS/MS) method operated in the positive/negative electrospray ionization (ESI) switching mode has been developed and validated for the simultaneous determination of asperosaponin VI and its active metabolite hederagenin in rat plasma. After addition of internal standards diazepam (for asperosaponin VI) and glycyrrhetic acid (for hederagenin), the plasma sample was deproteinized with acetonitrile, and separated on a reversed phase C18 column with a mobile phase of methanol (solvent A)-0.05% glacial acetic acid containing 10 mM ammonium acetate and 30 μM sodium acetate (solvent B) using gradient elution. The detection of target compounds was done in multiple reaction monitoring (MRM) mode using a tandem mass spectrometry equipped with positive/negative ion-switching ESI source. At the first segment, the MRM detection was operated in the positive ESI mode using the transitions of m/z 951.5 ([M+Na](+))→347.1 for asperosaponin VI and m/z 285.1 ([M+H](+))→193.1 for diazepam for 4 min, then switched to the negative ESI mode using the transitions of m/z 471.3 ([M-H](-))→471.3 for hederagenin and m/z 469.4 ([M-H](-))→425.4 for glycyrrhetic acid, respectively. The sodiated molecular ion [M+Na](+) at m/z 951.5 was selected as the precursor ion for asperosaponin VI, since it provided better sensitivity compared to the deprotonated and protonated molecular ions. Sodium acetate was added to the mobile phase to make sure that abundant amount of the sodiated molecular ion of asperosaponin VI could be produced, and more stable and intensive mass response of the product ion could be obtained. For the detection of hederagenin, since all of the mass responses of the fragment ions were very weak, the deprotonated molecular ion [M-H](-)m/z 471.3 was employed as both the precursor ion and the product ion. But the collision energy was still used for the MRM, in order to eliminate the influences induced by the interference substances from the rat plasma. The validated method was successfully applied to study the pharmacokinetics of asperosaponin VI and its active metabolite hederagenin in rat plasma after oral administration of asperosaponin VI at a dose of 90 mg/kg. Copyright © 2011 Elsevier B.V. All rights reserved.

The importance of ion size and electrode curvature on electrical double layers in ionic liquids.

PubMed

Feng, Guang; Qiao, Rui; Huang, Jingsong; Dai, Sheng; Sumpter, Bobby G; Meunier, Vincent

2011-01-21

Room-temperature ionic liquids (ILs) are an emerging class of electrolytes for supercapacitors. We investigate the effects of ion size and electrode curvature on the electrical double layers (EDLs) in two ILs 1-butyl-3-methylimidazolium chloride [BMIM][Cl] and 1-butyl-3-methylimidazolium hexafluorophosphate [BMIM][PF(6)], using a combination of molecular dynamics (MD) and quantum density functional theory (DFT) simulations. The sizes of the counter-ion and co-ion affect the ion distribution and orientational structure of EDLs. The EDL capacitances near both planar and cylindrical electrodes were found to follow the order: [BMIM][Cl] (near the positive electrode) > [BMIM][PF(6)] (near the positive electrode) ≈ [BMIM][Cl] (near the negative electrode) ≈ [BMIM][PF(6)] (near the negative electrode). The EDL capacitance was also found to increase as the electrode curvature increases. These capacitance data can be fit to the Helmholtz model and the recently proposed exohedral electrical double-cylinder capacitor (xEDCC) model when the EDL thickness is properly parameterized, even though key features of the EDLs in ILs are not accounted for in these models. To remedy the shortcomings of existing models, we propose a "Multiple Ion Layers with Overscreening" (MILO) model for the EDLs in ILs that takes into account two critical features of such EDLs, i.e., alternating layering of counter-ions and co-ions and charge overscreening. The capacitance computed from the MILO model agrees well with the MD prediction. Although some input parameters of the MILO model must be obtained from MD simulations, the MILO model may provide a new framework for understanding many important aspects of EDLs in ILs (e.g., the variation of EDL capacitance with the electrode potential) that are difficult to interpret using classical EDL models and experiments.

Simultaneous and Sequential MS/MS Scan Combinations and Permutations in a Linear Quadrupole Ion Trap.

PubMed

Snyder, Dalton T; Szalwinski, Lucas J; Cooks, R Graham

2017-10-17

Methods of performing precursor ion scans as well as neutral loss scans in a single linear quadrupole ion trap have recently been described. In this paper we report methodology for performing permutations of MS/MS scan modes, that is, ordered combinations of precursor, product, and neutral loss scans following a single ion injection event. Only particular permutations are allowed; the sequences demonstrated here are (1) multiple precursor ion scans, (2) precursor ion scans followed by a single neutral loss scan, (3) precursor ion scans followed by product ion scans, and (4) segmented neutral loss scans. (5) The common product ion scan can be performed earlier in these sequences, under certain conditions. Simultaneous scans can also be performed. These include multiple precursor ion scans, precursor ion scans with an accompanying neutral loss scan, and multiple neutral loss scans. We argue that the new capability to perform complex simultaneous and sequential MS n operations on single ion populations represents a significant step in increasing the selectivity of mass spectrometry.

Method and apparatus for sputtering with a plasma lens

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anders, Andre

A plasma lens for enhancing the quality and rate of sputter deposition onto a substrate is described herein. The plasma lens serves to focus positively charged ions onto the substrate while deflecting negatively charged ions, while at the same time due to the line of sight positioning of the lens, allowing for free passage of neutrals from the target to the substrate. The lens itself is formed of a wound coil of multiple turns, inside of which are deposed spaced lens electrodes which are electrically paired to impress an E field overtop the B field generated by the coil, themore » potential applied to the electrodes increasing from end to end towards the center of the lens, where the applied voltage is set to a high potential at the center electrodes as to produce a potential minimum on the axis of the lens.« less

Wafer scale oblique angle plasma etching

DOEpatents

Burckel, David Bruce; Jarecki, Jr., Robert L.; Finnegan, Patrick Sean

2017-05-23

Wafer scale oblique angle etching of a semiconductor substrate is performed in a conventional plasma etch chamber by using a fixture that supports a multiple number of separate Faraday cages. Each cage is formed to include an angled grid surface and is positioned such that it will be positioned over a separate one of the die locations on the wafer surface when the fixture is placed over the wafer. The presence of the Faraday cages influences the local electric field surrounding each wafer die, re-shaping the local field to be disposed in alignment with the angled grid surface. The re-shaped plasma causes the reactive ions to follow a linear trajectory through the plasma sheath and angled grid surface, ultimately impinging the wafer surface at an angle. The selected geometry of the Faraday cage angled grid surface thus determines the angle at with the reactive ions will impinge the wafer.

A simple LC-MS/MS method for determination of deferasirox in human plasma: Troubleshooting of interference from ferric ion in method development and its application.

PubMed

Li, Tengfei; Cui, Zhimin; Wang, Yan; Yang, Wen; Li, Duo; Song, QinXin; Sun, Luning; Ding, Li

2018-03-20

As an orally active iron chelator, deferasirox forms its ion complexes in the prepared plasma samples and LC-MS mobile phase where ferric ion exists, and then comparing with the nominal concentration level, a lower detected concentration level of deferasirox would be obtained after LC-MS analysis, if no proper treatment was adopted. Meanwhile, the phenomenon would be observed that multiple repeat injections of the same deferasirox plasma sample in the same tube would show the lower and lower detected concentration levels of deferasirox, which caused by more and more ferric ions from the injection needle dissolved in the sample solution as multiple repeated injections. The addition of a proper concentration of EDTA in the mobile phase and the sample will competitively inhibit deferasirox from complexing with ferric ion, and prevent the decrease of deferasirox concentration. In this paper, an LC-MS/MS method was developed and validated for the determination of deferasirox in human plasma. To achieve the protein precipitation, the analytes were extracted from aliquots of 200 μL human plasma with acetonitrile. Chromatographic separation was performed on an ODS-C18 column with the mobile phase consisted of methanol and 0.1% formic acid containing 0.04 mM ethylenediamine tetraacetate dihydrate (EDTA) (80:20, v/v) at a flow rate of 0.5 mL/min. Deferasirox and the internal standard (IS, mifepristone) were detected using electrospray ionization in positive ion multiple reaction monitoring mode by monitoring the precursor-to-product ion transitions m/z 374.2 → 108.1 for deferasirox and m/z 430.1 → 372.2 for the IS. The method exhibited good linearity over the concentration range of 0.04-40 μg/mL for deferasirox. The method was successfully applied to a pharmacokinetic study in 10 Chinese healthy volunteers after oral administration of deferasirox. Copyright © 2018 Elsevier B.V. All rights reserved.

An ion exchange strategy to BiOI/CH3COO(BiO) heterojunction with enhanced visible-light photocatalytic activity

NASA Astrophysics Data System (ADS)

Han, Qiaofeng; Yang, Zhen; Wang, Li; Shen, Zichen; Wang, Xin; Zhu, Junwu; Jiang, Xiaohong

2017-05-01

It is very significant to develop CH3COO(BiO) (denoted as BiOAc) based photocatalysts for the removal of pollutants due to its non-toxicity and availability. We previously reported that BiOAc exhibited excellent photocatalytic activity for rhodamine B (RhB) degradation under UV light irradiation. Herein, by an ion exchange approach, BiOI/BiOAc heterojunction could be easily obtained. The as-prepared heterojunction possessed enhanced photodegradation activity for multiple dyes including RhB and methyl orange (MO) under visible light illumination in comparison with individual materials. Good visible-light photocatalytic activity of the heterojunction could be attributed to the increased visible light response, effective charge transfer from the modified band position and close interfacial contact due to partial ion exchange method.

Detection method for dissociation of multiple-charged ions

DOEpatents

Smith, Richard D.; Udseth, Harold R.; Rockwood, Alan L.

1991-01-01

Dissociations of multiple-charged ions are detected and analyzed by charge-separation tandem mass spectrometry. Analyte molecules are ionized to form multiple-charged parent ions. A particular charge parent ion state is selected in a first-stage mass spectrometer and its mass-to-charge ratio (M/Z) is detected to determine its mass and charge. The selected parent ions are then dissociated, each into a plurality of fragments including a set of daughter ions each having a mass of at least one molecular weight and a charge of at least one. Sets of daughter ions resulting from the dissociation of one parent ion (sibling ions) vary in number but typically include two to four ions, one or more multiply-charged. A second stage mass spectrometer detects mass-to-charge ratio (m/z) of the daughter ions and a temporal or temporo-spatial relationship among them. This relationship is used to correlate the daughter ions to determine which (m/z) ratios belong to a set of sibling ions. Values of mass and charge of each of the sibling ions are determined simultaneously from their respective (m/z) ratios such that the sibling ion charges are integers and sum to the parent ion charge.

Lateral charge transport from heavy-ion tracks in integrated circuit chips

NASA Technical Reports Server (NTRS)

Zoutendyk, J. A.; Schwartz, H. R.; Nevill, L. R.

1988-01-01

A 256K DRAM has been used to study the lateral transport of charge (electron-hole pairs) induced by direct ionization from heavy-ion tracks in an IC. The qualitative charge transport has been simulated using a two-dimensional numerical code in cylindrical coordinates. The experimental bit-map data clearly show the manifestation of lateral charge transport in the creation of adjacent multiple-bit errors from a single heavy-ion track. The heavy-ion data further demonstrate the occurrence of multiple-bit errors from single ion tracks with sufficient stopping power. The qualitative numerical simulation results suggest that electric-field-funnel-aided (drift) collection accounts for single error generated by an ion passing through a charge-collecting junction, while multiple errors from a single ion track are due to lateral diffusion of ion-generated charge.

Multiple products monitoring as a robust approach for peptide quantification.

PubMed

Baek, Je-Hyun; Kim, Hokeun; Shin, Byunghee; Yu, Myeong-Hee

2009-07-01

Quantification of target peptides and proteins is crucial for biomarker discovery. Approaches such as selected reaction monitoring (SRM) and multiple reaction monitoring (MRM) rely on liquid chromatography and mass spectrometric analysis of defined peptide product ions. These methods are not very widespread because the determination of quantifiable product ion using either SRM or MRM is a very time-consuming process. We developed a novel approach for quantifying target peptides without such an arduous process of ion selection. This method is based on monitoring multiple product ions (multiple products monitoring: MpM) from full-range MS2 spectra of a target precursor. The MpM method uses a scoring system that considers both the absolute intensities of product ions and the similarities between the query MS2 spectrum and the reference MS2 spectrum of the target peptide. Compared with conventional approaches, MpM greatly improves sensitivity and selectivity of peptide quantification using an ion-trap mass spectrometer.

Fourier transform ion cyclotron resonance mass spectrometry

NASA Astrophysics Data System (ADS)

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.

Excited State Atom-Ion Charge-Exchange

NASA Astrophysics Data System (ADS)

Li, Ming; Makrides, Constantinos; Petrov, Alexander; Kotochigova, Svetlana

2017-04-01

We theoretically investigate the exothermic charge-exchange reaction between an excited atom and a ground-state positive ion. In particular, we focus on MOT-excited Ca*(4s4p 1P) atoms colliding with ground-state Yb+ ions, which are under active study by the experimental group of E. Hudson at UCLA. Collisions between an excited atom and an ion are guided by two major contributions to the long-range interaction potentials, the induction C4 /R4 and charge-quadrupole C3 /R3 potentials, and their coupling by the electron-exchange interaction. Our model of these forces leads to close-coupling equations for multiple reaction channels. We find several avoided crossings between the potentials that couple to the nearby asymptotic limits of Yb*+Ca+, some of which can possibly provide large charge exchange rate coefficients above 10-10 cm3 / s. We acknowledge support from the US Army Research Office, MURI Grants W911NF-14-1-0378 and the US National Science Foundation, Grant PHY-1619788.

Stacking Multiple Ion Captures in The High Performance Antiproton Trap (HiPAT)

NASA Technical Reports Server (NTRS)

Martin, James J.; Lewis, Raymond A.; Sims, William H.; Chakrabarti, Suman; Pearson, Boise; Fant, Wallace E.

2004-01-01

The High performance Antiproton Trap (HiPAT) research project was initiated by the Marshall Space Flight Center's propulsion Research Center to examining the fundamental behavior of low energy antiprotons. Stored antiproton would ultimately be used for experimental demonstration of basic propulsive concepts. Matter-antimatter annihilation produces approximately 10(exp 8) MJ/g nearly 10 orders of magnitude more energy per unit mass than chemical based combustion, hence NASA's interest. To achieve containment, HiPAT utilizes a type of electromagnetic bottle know as a Penning trap positioned within an ultrahigh vacuum test section. Recently, the HiPAT hardware configuration has been enhanced to facilitate the capture of multiple normal matter ion burst. This endeavor is often referred to as "stacking" and used to increasing the number of captured particles. A prior normal matter experimental effort, successfully demonstrated the effectiveness of single burst capture. The stacking process is accomplished by manipulating the electric field generated by the confinement electrodes i.e. adjusting the well potential depth. These potential well values are initially configured to maximize the quantity of captured ions per burst; shallow wells with a depth of 100 volt or less (referenced to the incoming ion beam energy) are typically selected. Once captured, a cooling interval is required to reduce the energy of trapped particles below the lower extent of the "trap door" (or leading electrode) ion emitting potential. This is necessary such that a new burst of hot ions can be introduced while preventing those already inside from escaping. The cooling time is driven by a combination of mechanisms such as synchrotron radiation, background gas scattering, and resistive damping in a time scale on the order of minutes. A potential for reducing this hold period is to actively manipulate the electric field shape, using the power supply control system, to produce a deeper potential well. The trapped ions ride down the morphing well to a lower potential energy, leaving margin to once again cycle the "trap door" capturing a new burst while limiting the number of escaping ions. By adjusting the magnitude and timing of the potential well shaping, subsequent shots from the ion beam can be captured on a time scale shorter then that dictated by the standard inject, capture and cool technique. Currently, experimental tests are under way examining the functionally of this system for stacking multiple ions bursts within the HiPAT system.

A Strategy Combining Higher Energy C-Trap Dissociation with Neutral Loss- and Product Ion-Based MSn Acquisition for Global Profiling and Structure Annotation of Fatty Acids Conjugates

NASA Astrophysics Data System (ADS)

Bi, Qi-rui; Hou, Jin-jun; Yang, Min; Shen, Yao; Qi, Peng; Feng, Rui-hong; Dai, Zhuo; Yan, Bing-peng; Wang, Jian-wei; Shi, Xiao-jian; Wu, Wan-ying; Guo, De-an

2017-03-01

Fatty acids conjugates (FACs) are ubiquitous but found in trace amounts in the natural world. They are composed of multiple unknown substructures and side chains. Thus, FACs are difficult to be analyzed by traditional mass spectrometric methods. In this study, an integrated strategy was developed to global profiling and targeted structure annotation of FACs in complex matrix by LTQ Orbitrap. Dicarboxylic acid conjugated bufotoxins (DACBs) in Venenum bufonis (VB) were used as model compounds. The new strategy (abbreviated as HPNA) combined higher-energy C-trap dissociation (HCD) with product ion- (PI), neutral loss- (NL) based MSn (n ≥ 3) acquisition in both positive-ion mode and negative-ion mode. Several advantages are presented. First, various side chains were found under HCD in negative-ion mode, which included both known and unknown side chains. Second, DACBs with multiple side chains were simultaneously detected in one run. Compared with traditional quadrupole-based mass method, it greatly increased analysis throughput. Third, the fragment ions of side chain and steroids substructure could be obtained by PI- and NL-based MSn acquisition, respectively, which greatly increased the accuracy of the structure annotation of DACBs. In all, 78 DACBs have been discovered, of which 68 were new compounds; 25 types of substructure formulas and seven dicarboxylic acid side chains were found, especially five new side chains, including two saturated dicarboxylic acids [(azelaic acid (C9) and sebacic acid (C10)] and three unsaturated dicarboxylic acids (u-C8, u-C9, and u-C10). All these results greatly enriched the structures of DACBs in VB.

Systematics of heavy-ion charge-exchange straggling

NASA Astrophysics Data System (ADS)

Sigmund, P.; Schinner, A.

2016-10-01

The dependence of heavy-ion charge-exchange straggling on the beam energy has been studied theoretically for several ion-target combinations. Our previous work addressed ions up to krypton, while the present study focuses on heavier ions, especially uranium. Particular attention has been paid to a multiple-peak structure which has been predicted theoretically in our previous work. For high-Z1 and high-Z2 systems, exemplified by U in Au, we identify three maxima in the energy dependence of charge-exchange straggling, while the overall magnitude is comparable with that of collisional straggling. Conversely, for U in C, charge-exchange straggling dominates, but only two peaks lie in the energy range where we presently are able to produce credible predictions. For U-Al we find good agreement with experiment in the energy range around the high-energy maximum. The position of the high-energy peak - which is related to processes in the projectile K shell - is found to scale as Z12, in contrast to the semi-empirical Z13/2 dependence proposed by Yang et al. Measurements for heavy ions in heavy targets are suggested in order to reconcile a major discrepancy between the present calculations and the frequently-used formula by Yang et al.

The effect of positive air ions on reproduction and growth in laboratory rats

NASA Astrophysics Data System (ADS)

Hinsull, S. M.; Head, E. L.

1986-03-01

The aim of the present investigation was to determine the growth rates, reproductive success and early mortality of laboratory rats maintained at 10,000 positive ions/ml over two generations. These findings were compared with those from animals maintained at ambient ion levels. The present work indicates that positive ions do not have any adverse effects on the reproductive capabilities or the growth of laboratory rats. In contrast it is shown that exposure to elevated levels of positive ions promotes overall growth, particularly in male rats. This action of positive ions increases with each successive generation exposed to the ions. It is suggested that the growth promoting effect of positive ions may be mediated via some modulation of the endocrine system.

Factors that affect molecular weight distribution of Suwannee river fulvic acid as determined by electrospray ionization/mass spectrometry

USGS Publications Warehouse

Rostad, Colleen E.; Leenheer, Jerry A.

2004-01-01

Effects of methylation, molar response, multiple charging, solvents, and positive and negative ionization on molecular weight distributions of aquatic fulvic acid were investigated by electrospray ionization/mass spectrometry. After preliminary analysis by positive and negative modes, samples and mixtures of standards were derivatized by methylation to minimize ionization sites and reanalyzed.Positive ionization was less effective and produced more complex spectra than negative ionization. Ionization in methanol/water produced greater response than in acetonitrile/water. Molar response varied widely for the selected free acid standards when analyzed individually and in a mixture, but after methylation this range decreased. After methylation, the number average molecular weight of the Suwannee River fulvic acid remained the same while the weight average molecular weight decreased. These differences are probably indicative of disaggregation of large aggregated ions during methylation. Since the weight average molecular weight decreased, it is likely that aggregate formation in the fulvic acid was present prior to derivatization, rather than multiple charging in the mass spectra.

Competitive migration behaviors of multiple ions and their impacts on ion-exchange resin packed microbial desalination cell.

PubMed

Zuo, Kuichang; Yuan, Lulu; Wei, Jincheng; Liang, Peng; Huang, Xia

2013-10-01

Mixed ion-exchange resins packed microbial desalination cell (R-MDC) could stabilize the internal resistance, however, the impacts of multiple ions on R-MDC performance was unclear. This study investigated the desalination performance, multiple ions migration behaviors and their impacts on R-MDCs fed with salt solution containing multiple anions and cations. Results showed that R-MDC removed multiple anions better than multiple cations with desalination efficiency of 99% (effluent conductivity <0.05 ms/cm) at hydraulic retention time of 50 h. Competitive migration order was SO4(2-)>NO3(-)>Cl(-) for anions and Ca(2+)≈Mg(2+)>NH4(+)>Na(+) for cations, jointly affected by both their molar conductivity and exchange selectivity on resins. After long-term operation, the existence of higher concentration Ca(2+) and Mg(2+) caused the electric conductivity of mixed resins decrease and scaling on the surface of cation-exchange membrane adjoined with cathode chamber, suggesting that R-MDC would be more suitable for desalination of water with lower hardness. Copyright © 2013 Elsevier Ltd. All rights reserved.

Observation of reflected waves on the SABRE positive polarity inductive adder MITL

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cuneo, M.E.; Poukey, J.W.; Mendel, C.W.

We are studying the coupling of extraction applied-B ion diodes to Magnetically Insulated Transmission Line (MITLs) on the SABRE (Sandia Accelerator and Beam Research Experiment, 6 MV, 300 kA) positive polarity inductive voltage adder. Our goal is to determine conditions under which efficient coupling occurs. The best total power efficiency for an ideal ion diode load (i.e., without parasitic losses) is obtained by maximizing the product of cathode current and gap voltage. MITLs require that the load impedance be undermatched to the self-limited line operating impedance for efficient transfer of power to ion diodes, independent of transit time isolation, andmore » even in the case of multiple cathode system with significant vacuum electron flow. We observe that this undermatched condition results in a reflected wave which decreases the line voltage and gap electron sheath current, and increases the anode and cathode current in a time-dependent way. The MITL diode coupling is determined by the flow impedance at the adder exit. We also show that the flow impedance increases along the extension MITL on SABRE. Experimental measurements of current and peak voltage are compared to analytical models and TWOQUICK 2.5-D PIC code simulations.« less

Structural and functional characterization of a calcium-activated cation channel from Tsukamurella paurometabola

NASA Astrophysics Data System (ADS)

Dhakshnamoorthy, Balasundaresan; Rohaim, Ahmed; Rui, Huan; Blachowicz, Lydia; Roux, Benoît

2016-09-01

The selectivity filter is an essential functional element of K+ channels that is highly conserved both in terms of its primary sequence and its three-dimensional structure. Here, we investigate the properties of an ion channel from the Gram-positive bacterium Tsukamurella paurometabola with a selectivity filter formed by an uncommon proline-rich sequence. Electrophysiological recordings show that it is a non-selective cation channel and that its activity depends on Ca2+ concentration. In the crystal structure, the selectivity filter adopts a novel conformation with Ca2+ ions bound within the filter near the pore helix where they are coordinated by backbone oxygen atoms, a recurrent motif found in multiple proteins. The binding of Ca2+ ion in the selectivity filter controls the widening of the pore as shown in crystal structures and in molecular dynamics simulations. The structural, functional and computational data provide a characterization of this calcium-gated cationic channel.

Role of positively charged residues of the second transmembrane domain in the ion transport activity and conformation of human uncoupling protein-2.

PubMed

Hoang, Tuan; Matovic, Tijana; Parker, James; Smith, Matthew D; Jelokhani-Niaraki, Masoud

2015-04-14

Residing at the inner mitochondrial membrane, uncoupling protein-2 (UCP2) mediates proton transport from the intermembrane space (IMS) to the mitochondrial matrix and consequently reduces the rate of ATP synthesis in the mitochondria. The ubiquitous expression of UCP2 in humans can be attributed to the protein's multiple physiological roles in tissues, including its involvement in protective mechanisms against oxidative stress, as well as glucose and lipid metabolisms. Currently, the structural properties and ion transport mechanism of UCP2 and other UCP homologues remain poorly understood. UCP2-mediated proton transport is activated by fatty acids and inhibited by di- and triphosphate purine nucleotides. UCP2 also transports chloride and some other small anions. Identification of key amino acid residues of UCP2 in its ion transport pathway can shed light on the protein's ion transport function. On the basis of our previous studies, the second transmembrane helix segment (TM2) of UCP2 exhibited chloride channel activity. In addition, it was suggested that the positively charged residues on TM2 domains of UCPs 1 and 2 were important for their chloride transport activity. On this basis, to further understand the role of these positively charged residues on the ion transport activity of UCP2, we recombinantly expressed four TM2 mutants: R76Q, R88Q, R96Q, and K104Q. The wild type UCP2 and its mutants were purified and reconstituted into liposomes, and their conformation and ion (proton and chloride) transport activity were studied. TM2 Arg residues at the matrix interface of UCP2 proved to be crucial for the protein's anion transport function, and their absence resulted in highly diminished Cl(-) transport rates. On the other hand, the two other positively charged residues of TM2, located at the UCP2-IMS interface, could participate in the salt-bridge formation in the protein and promote the interhelical tight packing in the UCP2. Absence of these residues did not influence Cl(-) transport rates, but disturbed the dense packing in UCP2 and resulted in higher UCP2-mediated proton transport rates in the presence of long chain fatty acids. Overall, the outcome of this study provides a deeper and more detailed molecular image of UCP2's ion transport mechanism.

Ion-trap tandem mass spectrometric analysis of Amadori-glycated phosphatidylethanolamine in human plasma with or without diabetes.

PubMed

Nakagawa, Kiyotaka; Oak, Jeong-Ho; Higuchi, Ohki; Tsuzuki, Tsuyoshi; Oikawa, Shinichi; Otani, Haruhisa; Mune, Masatoshi; Cai, Hua; Miyazawa, Teruo

2005-11-01

Peroxidized phospholipid-mediated cytotoxicity is involved in the pathophysiology of diseases [i.e., an abnormal increase of phosphatidylcholine hydroperoxide (PCOOH) in plasma of type 2 diabetic patients]. The PCOOH accumulation may relate to Amadori-glycated phosphatidylethanolamine (Amadori-PE; deoxy-D-fructosyl phosphatidylethanolamine), because Amadori-PE causes oxidative stress. However, the occurrence of lipid glycation products, including Amadori-PE, in vivo is still unclear. Consequently, we developed an analysis method of Amadori-PE using a quadrupole/linear ion-trap mass spectrometer, the Applied Biosystems QTRAP. In positive ion mode, collision-induced dissociation of Amadori-PE produced a well-characterized diglyceride ion ([M+H-303]+) permitting neutral loss scanning and multiple reaction monitoring (MRM). When lipid extract from diabetic plasma was infused directly into the QTRAP, Amadori-PE molecular species could be screened out by neutral loss scanning. Interfacing liquid chromatography with QTRAP mass spectrometry enabled the separation and determination of predominant plasma Amadori-PE species with sensitivity of approximately 0.1 pmol/injection in MRM. The plasma Amadori-PE level was 0.08 mol% of total PE in healthy subjects and 0.15-0.29 mol% in diabetic patients. Furthermore, plasma Amadori-PE levels were positively correlated with PCOOH (a maker for oxidative stress). These results show the involvement between lipid glycation and lipid peroxidation in diabetes pathogenesis.

Drift paths of ions composing multiple-nose spectral structures near the inner edge of the plasma sheet

NASA Astrophysics Data System (ADS)

Ferradas, C. P.; Zhang, J.-C.; Spence, H. E.; Kistler, L. M.; Larsen, B. A.; Reeves, G.; Skoug, R.; Funsten, H.

2016-11-01

We present a case study of the H+, He+, and O+ multiple-nose structures observed by the Helium, Oxygen, Proton, and Electron instrument on board Van Allen Probe A over one complete orbit on 28 September 2013. Nose structures are observed near the inner edge of the plasma sheet and constitute the signatures of ion drift in the highly dynamic environment of the inner magnetosphere. We find that the multiple noses are intrinsically associated with variations in the solar wind. Backward ion drift path tracings show new details of the drift trajectories of these ions; i.e., multiple noses are formed by ions with a short drift time from the assumed source location to the inner region and whose trajectories (1) encircle the Earth different number of times or (2) encircle the Earth equal number of times but with different drift time, before reaching the observation site.

Fire Hose Instability in the Multiple Magnetic Reconnection

NASA Astrophysics Data System (ADS)

Alexandrova, A.; Retino, A.; Divin, A. V.; Le Contel, O.; Matteini, L.; Breuillard, H.; Deca, J.; Catapano, F.; Cozzani, G.; Nakamura, R.; Panov, E. V.; Voros, Z.

2017-12-01

We present observations of multiple reconnection in the Earth's magnetotail. In particular, we observe an ion temperature anisotropy characterized by large temperature along the magnetic field, between the two active X-lines. The anisotropy is associated with right-hand polarized waves at frequencies lower than the ion cyclotron frequency and propagating obliquely to the background magnetic field. We show that the observed anisotropy and the wave properties are consistent with linear kinetic theory of fire hose instability. The observations are in agreement with the particle-in-cell simulations of multiple reconnection. The results suggest that the fire hose instability can develop during multiple reconnection as a consequence of the ion parallel anisotropy that is produced by counter-streaming ions trapped between the X-lines.

Increasing positive ion number densities below the peak of ion-electron pair production in Titan's ionosphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vigren, E.; Galand, M.; Shebanits, O.

2014-05-01

We combine derived ion-electron pair formation rates with Cassini Radio Plasma Wave Science Langmuir Probe measurements of electron and positive ion number densities in Titan's sunlit ionosphere. We show that positive ion number densities in Titan's sunlit ionosphere can increase toward significantly lower altitudes than the peak of ion-electron pair formation despite that the effective ion-electron recombination coefficient increases. This is explained by the increased mixing ratios of negative ions, which are formed by electron attachment to neutrals. While such a process acts as a sink for free electrons, the positive ions become longer-lived as the rate coefficients for ion-anionmore » neutralization reactions are smaller than those for ion-electron dissociative recombination reactions.« less

Poisson-Boltzmann-Nernst-Planck model

NASA Astrophysics Data System (ADS)

Zheng, Qiong; Wei, Guo-Wei

2011-05-01

The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current-voltage (I-V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I-V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time.

Poisson-Boltzmann-Nernst-Planck model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng Qiong; Wei Guowei; Department of Electrical and Computer Engineering, Michigan State University, East Lansing, Michigan 48824

2011-05-21

The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species inmore » the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current-voltage (I-V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I-V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time.« less

Poisson–Boltzmann–Nernst–Planck model

PubMed Central

Zheng, Qiong; Wei, Guo-Wei

2011-01-01

The Poisson–Nernst–Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst–Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst–Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst–Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson–Boltzmann and Nernst–Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current–voltage (I–V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I–V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time. PMID:21599038

Poisson-Boltzmann-Nernst-Planck model.

PubMed

Zheng, Qiong; Wei, Guo-Wei

2011-05-21

The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external voltages. Extensive numerical experiments show that there is an excellent consistency between the results predicted from the present PBNP model and those obtained from the PNP model in terms of the electrostatic potentials, ion concentration profiles, and current-voltage (I-V) curves. The present PBNP model is further validated by a comparison with experimental measurements of I-V curves under various ion bulk concentrations. Numerical experiments indicate that the proposed PBNP model is more efficient than the original PNP model in terms of simulation time. © 2011 American Institute of Physics.

Ion Beam Characterization of a NEXT Multi-Thruster Array Plume

NASA Technical Reports Server (NTRS)

Pencil, Eric J.; Foster, John E.; Patterson, Michael J.; Diaz, Esther M.; Van Noord, Jonathan L.; McEwen, Heather K.

2006-01-01

Three operational, engineering model, 7-kW ion thrusters and one instrumented, dormant thruster were installed in a cluster array in a large vacuum facility at NASA Glenn Research Center. A series of engineering demonstration tests were performed to evaluate the system performance impacts of operating various multiple-thruster configurations in an array. A suite of diagnostics was installed to investigate multiple-thruster operation impact on thruster performance and life, thermal interactions, and alternative system modes and architectures. The ion beam characterization included measuring ion current density profiles and ion energy distribution with Faraday probes and retarding potential analyzers, respectively. This report focuses on the ion beam characterization during single thruster operation, multiple thruster operation, various neutralizer configurations, and thruster gimbal articulation. Comparison of beam profiles collected during single and multiple thruster operation demonstrated the utility of superimposing single engine beam profiles to predict multi-thruster beam profiles. High energy ions were detected in the region 45 off the thruster axis, independent of thruster power, number of operating thrusters, and facility background pressure, which indicated that the most probable ion energy was not effected by multiple-thruster operation. There were no significant changes to the beam profiles collected during alternate thruster-neutralizer configurations, therefore supporting the viability of alternative system configuration options. Articulation of one thruster shifted its beam profile, whereas the beam profile of a stationary thruster nearby did not change, indicating there were no beam interactions which was consistent with the behavior of a collisionless beam expansion.

Overview of the Graphical User Interface for the GERM Code (GCR Event-Based Risk Model

NASA Technical Reports Server (NTRS)

Kim, Myung-Hee; Cucinotta, Francis A.

2010-01-01

The descriptions of biophysical events from heavy ions are of interest in radiobiology, cancer therapy, and space exploration. The biophysical description of the passage of heavy ions in tissue and shielding materials is best described by a stochastic approach that includes both ion track structure and nuclear interactions. A new computer model called the GCR Event-based Risk Model (GERM) code was developed for the description of biophysical events from heavy ion beams at the NASA Space Radiation Laboratory (NSRL). The GERM code calculates basic physical and biophysical quantities of high-energy protons and heavy ions that have been studied at NSRL for the purpose of simulating space radiobiological effects. For mono-energetic beams, the code evaluates the linear-energy transfer (LET), range (R), and absorption in tissue equivalent material for a given Charge (Z), Mass Number (A) and kinetic energy (E) of an ion. In addition, a set of biophysical properties are evaluated such as the Poisson distribution of ion or delta-ray hits for a specified cellular area, cell survival curves, and mutation and tumor probabilities. The GERM code also calculates the radiation transport of the beam line for either a fixed number of user-specified depths or at multiple positions along the Bragg curve of the particle. The contributions from primary ion and nuclear secondaries are evaluated. The GERM code accounts for the major nuclear interaction processes of importance for describing heavy ion beams, including nuclear fragmentation, elastic scattering, and knockout-cascade processes by using the quantum multiple scattering fragmentation (QMSFRG) model. The QMSFRG model has been shown to be in excellent agreement with available experimental data for nuclear fragmentation cross sections, and has been used by the GERM code for application to thick target experiments. The GERM code provides scientists participating in NSRL experiments with the data needed for the interpretation of their experiments, including the ability to model the beam line, the shielding of samples and sample holders, and the estimates of basic physical and biological outputs of the designed experiments. We present an overview of the GERM code GUI, as well as providing training applications.

Overview of the Graphical User Interface for the GERMcode (GCR Event-Based Risk Model)

NASA Technical Reports Server (NTRS)

Kim, Myung-Hee Y.; Cucinotta, Francis A.

2010-01-01

The descriptions of biophysical events from heavy ions are of interest in radiobiology, cancer therapy, and space exploration. The biophysical description of the passage of heavy ions in tissue and shielding materials is best described by a stochastic approach that includes both ion track structure and nuclear interactions. A new computer model called the GCR Event-based Risk Model (GERM) code was developed for the description of biophysical events from heavy ion beams at the NASA Space Radiation Laboratory (NSRL). The GERMcode calculates basic physical and biophysical quantities of high-energy protons and heavy ions that have been studied at NSRL for the purpose of simulating space radiobiological effects. For mono-energetic beams, the code evaluates the linear-energy transfer (LET), range (R), and absorption in tissue equivalent material for a given Charge (Z), Mass Number (A) and kinetic energy (E) of an ion. In addition, a set of biophysical properties are evaluated such as the Poisson distribution of ion or delta-ray hits for a specified cellular area, cell survival curves, and mutation and tumor probabilities. The GERMcode also calculates the radiation transport of the beam line for either a fixed number of user-specified depths or at multiple positions along the Bragg curve of the particle. The contributions from primary ion and nuclear secondaries are evaluated. The GERMcode accounts for the major nuclear interaction processes of importance for describing heavy ion beams, including nuclear fragmentation, elastic scattering, and knockout-cascade processes by using the quantum multiple scattering fragmentation (QMSFRG) model. The QMSFRG model has been shown to be in excellent agreement with available experimental data for nuclear fragmentation cross sections, and has been used by the GERMcode for application to thick target experiments. The GERMcode provides scientists participating in NSRL experiments with the data needed for the interpretation of their experiments, including the ability to model the beam line, the shielding of samples and sample holders, and the estimates of basic physical and biological outputs of the designed experiments. We present an overview of the GERMcode GUI, as well as providing training applications.

Programmable growth of branched silicon nanowires using a focused ion beam.

PubMed

Jun, Kimin; Jacobson, Joseph M

2010-08-11

Although significant progress has been made in being able to spatially define the position of material layers in vapor-liquid-solid (VLS) grown nanowires, less work has been carried out in deterministically defining the positions of nanowire branching points to facilitate more complicated structures beyond simple 1D wires. Work to date has focused on the growth of randomly branched nanowire structures. Here we develop a means for programmably designating nanowire branching points by means of focused ion beam-defined VLS catalytic points. This technique is repeatable without losing fidelity allowing multiple rounds of branching point definition followed by branch growth resulting in complex structures. The single crystal nature of this approach allows us to describe resulting structures with linear combinations of base vectors in three-dimensional (3D) space. Finally, by etching the resulting 3D defined wire structures branched nanotubes were fabricated with interconnected nanochannels inside. We believe that the techniques developed here should comprise a useful tool for extending linear VLS nanowire growth to generalized 3D wire structures.

Flux tube gyrokinetic simulations of the edge pedestal

NASA Astrophysics Data System (ADS)

Parker, Scott; Wan, Weigang; Chen, Yang

2011-10-01

The linear instabilities of DIII-D H-mode pedestal are studied with gyrokinetic micro-turbulence simulations. The simulation code GEM is an electromagnetic δf code with global tokamak geometry in the form of Miller equilibrium. Local flux tube simulations are carried out for multiple positions of two DIII-D profiles: shot #98889 and shot #131997. Near the top of the pedestal, the instability is clearly ITG. The dominant instability of the pedestal appears at the steep gradient region, and it is identified as a low frequency mode mostly driven by electron temperature gradient. The mode propagates along the electron diamagnetic direction for low n and may propagate along the ion direction for high n. At some positions near the steep gradient region, an ion instability is found which shows some characteristics of kinetic ballooning mode (KBM). These results will be compared to the results of E. Wang et al. and D. Fulton et al. in the same session. We thank R. Groebner and P. Snyder for providing experimental profiles and helpful discussions.

Charging of dust grains in a plasma with negative ions

NASA Astrophysics Data System (ADS)

Kim, Su-Hyun; Merlino, Robert L.

2006-05-01

The effect of negative ions on the charging of dust particles in a plasma is investigated experimentally. A plasma containing a very low percentage of electrons is formed in a single-ended SF6 is admitted into the vacuum system. The relatively cold (Te≈0.2eV ) readily attach to SF6 molecules to form SF6- negative ions. Calculations of the dust charge indicate that for electrons, negative ions, and positive ions of comparable temperatures, the charge (or surface potential) of the dust can be positive if the positive ion mass is smaller than the negative ion mass and if ɛ, the ratio of the electron to positive ion density, is sufficiently small. The K+ positive ions (mass 39amu) and SF6- negative ions (mass 146amu), and also utilizes a rotating cylinder to dispense dust into the plasma column. Analysis of the current-voltage characteristics of a Langmuir probe in the dusty plasma shows evidence for the reduction in the (magnitude) of the negative dust charge and the transition to positively charged dust as the relative concentration of the residual electrons is reduced. Some remarks are offered concerning experiments that could become possible in a dusty plasma with positive grains.

The formation of [M-H]+ ions in N-alkyl-substituted thieno[3,4-c]-pyrrole-4,6-dione derivatives during atmospheric pressure photoionization mass spectrometry.

PubMed

Sioud, Salim; Kharbatia, Najeh; Amad, Maan H; Zhu, Zhiyong; Cabanetos, Clement; Lesimple, Alain; Beaujuge, Pierre

2014-11-30

The formation of ions during atmospheric pressure photoionization (APPI) mass spectrometry in the positive mode usually provides radical cations and/or protonated species. Intriguingly, during the analysis of some N-alkyl-substituted thieno[3,4-c]pyrrole-4,6-dione (TPD) derivatives synthesized in our laboratory, unusual [M-H](+) ion peaks were observed. In this work we investigate the formation of [M-H](+) ions observed under APPI conditions. Multiple experimental parameters, including the type of ionization source, the composition of the solvent, the type of dopant, the infusion flow rate, and the length of the alkyl side chain were investigated to determine their effects on the formation of [M-H](+) ions. In addition, a comparison study of the gas-phase tandem mass spectrometric (MS/MS) fragmentation of [M + H](+) vs [M-H](+) ions and computational approaches were used. [M-H](+) ions were observed under APPI conditions. The type of dopant and the length of the alkyl chain affected the formation of these ions. MS/MS fragmentation of [M-H](+) and [M + H](+) ions exhibited completely different patterns. Theoretical calculations revealed that the loss of hydrogen molecules from the [M + H](+) ions is the most favourable condition under which to form [M-H](+) ions. [M-H](+) ions were detected in all the TPD derivatives studied here under the special experimental conditions during APPI, using a halogenated benzene dopant, and TPD containing substituted N-alkyl side chains with a minimum of four carbon atoms. Density functional theory calculations showed that for [M-H](+) ions to be formed under these conditions, the loss of hydrogen molecules from the [M + H](+)  ions is proposed to be necessary. Copyright © 2014 John Wiley & Sons, Ltd.

Multiple Ion Implantation Effects on Wear and Wet Ability of Polyethylene Based Polymers

NASA Astrophysics Data System (ADS)

Torrisi, L.; Visco, A. M.; Campo, N.

2004-10-01

Polyethylene based polymers were ion implanted with multiple irradiations of different ions (N+, Ar+ and Kr+) at energies between 30 keV and 300 keV and doses ranging between 1013 and 1016 ions/cm2. The ion implantation dehydrogenises the polyethylene inducing cross-link effects in the residual polymer carbons. At high doses the irradiated surface show properties similar to graphite surfaces. The depth of the modified layers depends on the ion range in polyethylene at the incident ion energy. The chemical modification depends on the implanted doses and on the specie of the incident ions. A "pin-on-disc" machine was employed to measure the polymer wear against AISI-316 L stainless steel. A "contact-angle-test" machine was employed to measure the wet ability of the polymer surface for 1 μl pure water drop. Measurements demonstrate that the multiple ion implantation treatments decrease the surface wear and the surface wetting and produce a more resistant polymer surface. The properties of the treated surfaces improves the polymer functionality for many bio-medical applications, such as those relative to the polyethylene friction discs employed in knee and hip prosthesis joints. The possibility to use multiply ion implantations of polymers with traditional ion implanters and with laser ion sources producing plasmas is investigated.

Suppression of stimulated Brillouin instability of a beat-wave of two lasers in multiple-ion-species plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yadav, Pinki; Gupta, D. N., E-mail: dngupta@physics.du.ac.in; Avinash, K.

2016-01-15

Stimulated Brillouin instability of a beat-wave of two lasers in plasmas with multiple-ion-species (negative-ions) was studied. The inclusion of negative-ions affects the growth of ion-acoustic wave in Brillouin scattering. Thus, the growth rate of instability is suppressed significantly by the density of negative-ions. To obey the phase-matching condition, the growth rate of the instability attains a maxima for an appropriate scattering angle (angle between the pump and scattered sideband waves). This study would be technologically important to have diagnostics in low-temperature plasmas.

Anti-alias filter in AORSA for modeling ICRF heating of DT plasmas in ITER

NASA Astrophysics Data System (ADS)

Berry, L. A.; Batchelor, D. B.; Jaeger, E. F.; RF SciDAC Team

2011-10-01

The spectral wave solver AORSA has been used extensively to model full-field, ICRF heating scenarios for DT plasmas in ITER. In these scenarios, the tritium (T) second harmonic cyclotron resonance is positioned near the magnetic axis, where fast magnetosonic waves are efficiently absorbed by tritium ions. In some cases, a fundamental deuterium (D) cyclotron layer can also be located within the plasma, but close to the high field boundary. In this case, the existence of multiple ion cyclotron resonances presents a serious challenge for numerical simulation because short-wavelength, mode-converted waves can be excited close to the plasma edge at the ion-ion hybrid layer. Although the left hand circularly polarized component of the wave field is partially shielded from the fundamental D resonance, some power penetrates, and a small fraction (typically <10%) can be absorbed by the D ions. We find that an anti-aliasing filter is required in AORSA to calculate this fraction correctly while including up-shift and down-shift in the parallel wave spectrum. Work supported by U.S. DOE under Contract DE-AC05-00OR22725 with UT-Battelle, LLC.

Relationships between structure, ionization profile and sensitivity of exogenous anabolic steroids under electrospray ionization and analysis in human urine using liquid chromatography-tandem mass spectrometry.

PubMed

Cha, Eunju; Kim, Sohee; Kim, Hee Won; Lee, Kang Mi; Kim, Ho Jun; Kwon, Oh-Seung; Lee, Jaeick

2016-04-01

The relationships between the ionization profile, sensitivity, and structures of 64 exogenous anabolic steroids (groups I-IV) was investigated under electrospray ionization (ESI) conditions. The target analytes were ionized as [M + H](+) or [M + H-nH2 O](+) in the positive mode, and these ions were used as precursor ions for selected reaction monitoring analysis. The collision energy and Q3 ions were optimized based on the sensitivity and selectivity. The limits of detection (LODs) were 0.05-20 ng/mL for the 64 steroids. The LODs for 38 compounds, 14 compounds and 12 compounds were in the range of 0.05-1, 2-5 and 10-20 ng/mL, respectively. Steroids including the conjugated keto-functional group at C3 showed good proton affinity and stability, and generated the [M + H](+) ion as the most abundant precursor ion. In addition, the LODs of steroids using the [M + H](+) ion as the precursor ion were mostly distributed at low concentrations. In contrast, steroids containing conjugated/unconjugated hydroxyl functional groups at C3 generated [M + H - H2 O](+) or [M + H - 2H2 O](+) ions, and these steroids showed relatively high LODs owing to poor stability and multiple ion formation. An LC-MS/MS method based on the present ionization profile was developed and validated for the determination of 78 steroids (groups I-V) in human urine. Copyright © 2015 John Wiley & Sons, Ltd.

Evaluating and Mapping of Spatial Air Ion Quality Patterns in a Residential Garden Using a Geostatistic Method

PubMed Central

Wu, Chen-Fa; Lai, Chun-Hsien; Chu, Hone-Jay; Lin, Wen-Huang

2011-01-01

Negative air ions (NAI) produce biochemical reactions that increase the levels of the mood chemical serotonin in the environment. Moreover, they benefit both the psychological well being and the human body’s physiological condition. The aim of this research was to estimate and measure the spatial distributions of negative and positive air ions in a residential garden in central Taiwan. Negative and positive air ions were measured at thirty monitoring locations in the study garden from July 2009 to June 2010. Moreover, Kriging was applied to estimate the spatial distribution of negative and positive air ions, as well as the air ion index in the study area. The measurement results showed that the numbers of NAI and PAI differed greatly during the four seasons, the highest and the lowest negative and positive air ion concentrations were found in the summer and winter, respectively. Moreover, temperature was positively affected negative air ions concentration. No matter what temperature is, the ranges of variogram in NAI/PAI were similar during four seasons. It indicated that spatial patterns of NAI/PAI were independent of the seasons and depended on garden elements and configuration, thus the NAP/PAI was a good estimate of the air quality regarding air ions. Kriging maps depicted that the highest negative and positive air ion concentration was next to the waterfall, whereas the lowest air ions areas were next to the exits of the garden. The results reveal that waterscapes are a source of negative and positive air ions, and that plants and green space are a minor source of negative air ions in the study garden. Moreover, temperature and humidity are positively and negatively affected negative air ions concentration, respectively. The proposed monitoring and mapping approach provides a way to effectively assess the patterns of negative and positive air ions in future landscape design projects. PMID:21776231

Evaluating and mapping of spatial air ion quality patterns in a residential garden using a geostatistic method.

PubMed

Wu, Chen-Fa; Lai, Chun-Hsien; Chu, Hone-Jay; Lin, Wen-Huang

2011-06-01

Negative air ions (NAI) produce biochemical reactions that increase the levels of the mood chemical serotonin in the environment. Moreover, they benefit both the psychological well being and the human body's physiological condition. The aim of this research was to estimate and measure the spatial distributions of negative and positive air ions in a residential garden in central Taiwan. Negative and positive air ions were measured at thirty monitoring locations in the study garden from July 2009 to June 2010. Moreover, Kriging was applied to estimate the spatial distribution of negative and positive air ions, as well as the air ion index in the study area. The measurement results showed that the numbers of NAI and PAI differed greatly during the four seasons, the highest and the lowest negative and positive air ion concentrations were found in the summer and winter, respectively. Moreover, temperature was positively affected negative air ions concentration. No matter what temperature is, the ranges of variogram in NAI/PAI were similar during four seasons. It indicated that spatial patterns of NAI/PAI were independent of the seasons and depended on garden elements and configuration, thus the NAP/PAI was a good estimate of the air quality regarding air ions. Kriging maps depicted that the highest negative and positive air ion concentration was next to the waterfall, whereas the lowest air ions areas were next to the exits of the garden. The results reveal that waterscapes are a source of negative and positive air ions, and that plants and green space are a minor source of negative air ions in the study garden. Moreover, temperature and humidity are positively and negatively affected negative air ions concentration, respectively. The proposed monitoring and mapping approach provides a way to effectively assess the patterns of negative and positive air ions in future landscape design projects.

Positive allosteric modulators as an approach to nicotinic acetylcholine receptor- targeted therapeutics: advantages and limitations

PubMed Central

Williams, Dustin K.; Wang, Jingyi; Papke, Roger L.

2011-01-01

Neuronal nicotinic acetylcholine receptors (nAChR), recognized targets for drug development in cognitive and neuro-degenerative disorders, are allosteric proteins with dynamic interconversions between multiple functional states. Activation of the nAChR ion channel is primarily controlled by the binding of ligands (agonists, partial agonists, competitive antagonists) at conventional agonist binding sites, but is also regulated in either negative or positive ways by the binding of ligands to other modulatory sites. In this review, we discuss models for the activation and desensitization of nAChR, and the discovery of multiple types of ligands that influence those processes in both heteromeric nAChR, such as the high affinity nicotine receptors of the brain, and homomeric α7-type receptors. In recent years, α7 nAChRs have been identified as a potential target for therapeutic indications leading to the development of α7-selective agonists and partial agonists. However, unique properties of α7 nAChR, including low probability of channel opening and rapid desensitization, may limit the therapeutic usefulness of ligands binding exclusively to conventional agonist binding sites. New enthusiasm for the therapeutic targeting of α7 has come from the identification of α7-selective positive allosteric modulators (PAMs) that work effectively on the intrinsic factors that limit α7 ion channel activation. While these new drugs appear promising for therapeutic development, we also consider potential caveats and possible limitations for their use, including PAM-insensitive forms of desensitization and cytotoxicity issues. PMID:21575610

Positive allosteric modulators as an approach to nicotinic acetylcholine receptor-targeted therapeutics: advantages and limitations.

PubMed

Williams, Dustin K; Wang, Jingyi; Papke, Roger L

2011-10-15

Neuronal nicotinic acetylcholine receptors (nAChR), recognized targets for drug development in cognitive and neuro-degenerative disorders, are allosteric proteins with dynamic interconversions between multiple functional states. Activation of the nAChR ion channel is primarily controlled by the binding of ligands (agonists, partial agonists, competitive antagonists) at conventional agonist binding sites, but is also regulated in either negative or positive ways by the binding of ligands to other modulatory sites. In this review, we discuss models for the activation and desensitization of nAChR, and the discovery of multiple types of ligands that influence those processes in both heteromeric nAChR, such as the high-affinity nicotine receptors of the brain, and homomeric α7-type receptors. In recent years, α7 nAChRs have been identified as a potential target for therapeutic indications leading to the development of α7-selective agonists and partial agonists. However, unique properties of α7 nAChR, including low probability of channel opening and rapid desensitization, may limit the therapeutic usefulness of ligands binding exclusively to conventional agonist binding sites. New enthusiasm for the therapeutic targeting of α7 has come from the identification of α7-selective positive allosteric modulators (PAMs) that work effectively on the intrinsic factors that limit α7 ion channel activation. While these new drugs appear promising for therapeutic development, we also consider potential caveats and possible limitations for their use, including PAM-insensitive forms of desensitization and cytotoxicity issues. Copyright © 2011 Elsevier Inc. All rights reserved.

Influence of multiple ion species on low-frequency electromagnetic wave instabilities. [in solar wind

NASA Technical Reports Server (NTRS)

Brinca, Armando L.; Tsurutani, Bruce T.

1989-01-01

The effect of multiple (singly ionized) coexisting newborn ion species on the stability of low-frequency electromagnetic waves was investigated using a plasma model in which solar wind magnetoplasma is made up of isotropic Maxwellian electron and proton populations with a common number density of 4.95/cu cm and temperatures equal to 17.2 eV and 6.9 eV, respectively. It is shown that the effect of multiple ions on wave growth, for given background magnetoplasma conditions and relative densities, depends not only on their mass but also on the physical nature of the wave modes. If the ion masses are disparate, each one of the coexisting ion beams tends to stimulate instabilities without undue influence from the other species. If the masses of newborn ions are similar, they can strongly catalyze wave growth of fluidlike nonresonant modes, but bring about weak growth enhancements in cyclotron resonant instabilities.

Distribution uniformity of laser-accelerated proton beams

NASA Astrophysics Data System (ADS)

Zhu, Jun-Gao; Zhu, Kun; Tao, Li; Xu, Xiao-Han; Lin, Chen; Ma, Wen-Jun; Lu, Hai-Yang; Zhao, Yan-Ying; Lu, Yuan-Rong; Chen, Jia-Er; Yan, Xue-Qing

2017-09-01

Compared with conventional accelerators, laser plasma accelerators can generate high energy ions at a greatly reduced scale, due to their TV/m acceleration gradient. A compact laser plasma accelerator (CLAPA) has been built at the Institute of Heavy Ion Physics at Peking University. It will be used for applied research like biological irradiation, astrophysics simulations, etc. A beamline system with multiple quadrupoles and an analyzing magnet for laser-accelerated ions is proposed here. Since laser-accelerated ion beams have broad energy spectra and large angular divergence, the parameters (beam waist position in the Y direction, beam line layout, drift distance, magnet angles etc.) of the beamline system are carefully designed and optimised to obtain a radially symmetric proton distribution at the irradiation platform. Requirements of energy selection and differences in focusing or defocusing in application systems greatly influence the evolution of proton distributions. With optimal parameters, radially symmetric proton distributions can be achieved and protons with different energy spread within ±5% have similar transverse areas at the experiment target. Supported by National Natural Science Foundation of China (11575011, 61631001) and National Grand Instrument Project (2012YQ030142)

Experimental validation of the dual positive and negative ion beam acceleration in the plasma propulsion with electronegative gases thruster

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rafalskyi, Dmytro, E-mail: dmytro.rafalskyi@lpp.polytechnique.fr; Popelier, Lara; Aanesland, Ane

The PEGASES (Plasma Propulsion with Electronegative Gases) thruster is a gridded ion thruster, where both positive and negative ions are accelerated to generate thrust. In this way, additional downstream neutralization by electrons is redundant. To achieve this, the thruster accelerates alternately positive and negative ions from an ion-ion plasma where the electron density is three orders of magnitude lower than the ion densities. This paper presents a first experimental study of the alternate acceleration in PEGASES, where SF{sub 6} is used as the working gas. Various electrostatic probes are used to investigate the source plasma potential and the energy, composition,more » and current of the extracted beams. We show here that the plasma potential control in such system is key parameter defining success of ion extraction and is sensitive to both parasitic electron current paths in the source region and deposition of sulphur containing dielectric films on the grids. In addition, large oscillations in the ion-ion plasma potential are found in the negative ion extraction phase. The oscillation occurs when the primary plasma approaches the grounded parts of the main core via sub-millimetres technological inputs. By controlling and suppressing the various undesired effects, we achieve perfect ion-ion plasma potential control with stable oscillation-free operation in the range of the available acceleration voltages (±350 V). The measured positive and negative ion currents in the beam are about 10 mA for each component at RF power of 100 W and non-optimized extraction system. Two different energy analyzers with and without magnetic electron suppression system are used to measure and compare the negative and positive ion and electron fluxes formed by the thruster. It is found that at alternate ion-ion extraction the positive and negative ion energy peaks are similar in areas and symmetrical in position with +/− ion energy corresponding to the amplitude of the applied acceleration voltage.« less

Approximation of super-ions for single-file diffusion of multiple ions through narrow pores.

PubMed

Kharkyanen, Valery N; Yesylevskyy, Semen O; Berezetskaya, Natalia M

2010-11-01

The general theory of the single-file multiparticle diffusion in the narrow pores could be greatly simplified in the case of inverted bell-like shape of the single-particle energy profile, which is often observed in biological ion channels. There is a narrow and deep groove in the energy landscape of multiple interacting ions in such profiles, which corresponds to the pre-defined optimal conduction pathway in the configurational space. If such groove exists, the motion of multiple ions can be reduced to the motion of single quasiparticle, called the superion, which moves in one-dimensional effective potential. The concept of the superions dramatically reduces the computational complexity of the problem and provides very clear physical interpretation of conduction phenomena in the narrow pores.

Drift paths of ions composing multiple-nose spectral structures near the inner edge of the plasma sheet

DOE PAGES

Ferradas, C. P.; Zhang, J. -C.; Spence, H. E.; ...

2016-11-05

Here in this paper, we present a case study of the H +, He +, and O + multiple-nose structures observed by the Helium, Oxygen, Proton, and Electron instrument on board Van Allen Probe A over one complete orbit on 28 September 2013. Nose structures are observed near the inner edge of the plasma sheet and constitute the signatures of ion drift in the highly dynamic environment of the inner magnetosphere. We find that the multiple noses are intrinsically associated with variations in the solar wind. Backward ion drift path tracings show new details of the drift trajectories of thesemore » ions; i.e., multiple noses are formed by ions with a short drift time from the assumed source location to the inner region and whose trajectories (1) encircle the Earth different number of times or (2) encircle the Earth equal number of times but with different drift time, before reaching the observation site.« less

Drift paths of ions composing multiple-nose spectral structures near the inner edge of the plasma sheet

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ferradas, C. P.; Zhang, J. -C.; Spence, H. E.

Here in this paper, we present a case study of the H +, He +, and O + multiple-nose structures observed by the Helium, Oxygen, Proton, and Electron instrument on board Van Allen Probe A over one complete orbit on 28 September 2013. Nose structures are observed near the inner edge of the plasma sheet and constitute the signatures of ion drift in the highly dynamic environment of the inner magnetosphere. We find that the multiple noses are intrinsically associated with variations in the solar wind. Backward ion drift path tracings show new details of the drift trajectories of thesemore » ions; i.e., multiple noses are formed by ions with a short drift time from the assumed source location to the inner region and whose trajectories (1) encircle the Earth different number of times or (2) encircle the Earth equal number of times but with different drift time, before reaching the observation site.« less

Multiple ion beam irradiation for the study of radiation damage in materials

NASA Astrophysics Data System (ADS)

Taller, Stephen; Woodley, David; Getto, Elizabeth; Monterrosa, Anthony M.; Jiao, Zhijie; Toader, Ovidiu; Naab, Fabian; Kubley, Thomas; Dwaraknath, Shyam; Was, Gary S.

2017-12-01

The effects of transmutation produced helium and hydrogen must be included in ion irradiation experiments to emulate the microstructure of reactor irradiated materials. Descriptions of the criteria and systems necessary for multiple ion beam irradiation are presented and validated experimentally. A calculation methodology was developed to quantify the spatial distribution, implantation depth and amount of energy-degraded and implanted light ions when using a thin foil rotating energy degrader during multi-ion beam irradiation. A dual ion implantation using 1.34 MeV Fe+ ions and energy-degraded D+ ions was conducted on single crystal silicon to benchmark the dosimetry used for multi-ion beam irradiations. Secondary Ion Mass Spectroscopy (SIMS) analysis showed good agreement with calculations of the peak implantation depth and the total amount of iron and deuterium implanted. The results establish the capability to quantify the ion fluence from both heavy ion beams and energy-degraded light ion beams for the purpose of using multi-ion beam irradiations to emulate reactor irradiated microstructures.

Ion source for high-precision mass spectrometry

DOEpatents

Todd, Peter J.; McKown, Henry S.; Smith, David H.

1984-01-01

The invention is directed to a method for increasing the precision of positive-ion relative abundance measurements conducted in a sector mass spectrometer having an ion source for directing a beam of positive ions onto a collimating slit. The method comprises incorporating in the source an electrostatic lens assembly for providing a positive-ion beam of circular cross section for collimation by the slit.

Introducing the concept of centergram. A new tool to squeeze data from separation techniques-mass spectrometry couplings.

PubMed

Erny, Guillaume L; Simó, Carolina; Cifuentes, Alejandro; Esteves, Valdemar I

2014-02-21

In separation techniques hyphenated to mass spectrometry (MS) the bulk from the separation step is continuously flowing into the mass spectrometer where the compounds, arriving at each separation time, are ionized and further separated based on their m/z ratio. An MS detector is recognized as being a universal detector, although it can also be a very selective instrument. In spite of these advantages, classical two dimensional representations from these hyphenated systems, such as those based on the base peak of electropherogram/chromatogram or on the total ion of electropherogram/chromatogram, usually hide a large number of features that if correctly assessed will show the presence of co-migrating species and/or the low abundant ones. The uses of peak picking algorithms to detect and measure as many peaks as possible from a dataset allow extracting much more information. However, a single migrating compound usually produces a multiplicity of ions, making difficult to differentiate peaks generated by the same compound from other peaks due e.g., to closely co-migrating/eluting species. In this work, a new representation is proposed and its usefulness demonstrated with experimental data from capillary electrophoresis-hyphenated to a time of flight mass spectrometer via an electrospray interface. This representation, called centergram, is obtained after using a peak picking methodology that detects electrophoretic peaks of single ions and measure their positions. The centergram is the histogram (i.e. the count of the number of observations that fall into each one of the intervals, known as bins, as determined by the user) of the measured positions. The intensity of the bars in this histogram will indicate the amount of peaks in the whole dataset whose centers are within each interval. As a compound that has been separated and has entered the MS instrument will produce multiple images at the same position along the m/z dimension, the centergram will exhibit a series of intense bars around the migration time. Those bars will allow defining a centergram peak whose area will be proportional to the number of different types of ions that have been generated in the ionization chamber, the position will be equal to the migration/retention time of the parent compounds and the width will depend on the precision in the measurement of the peak positions. The efficiency of this peak is determined to be up to thirty times higher than the equivalent peak in the classical base peak electropherogram allowing detecting easily co-migrating peaks or the presence of compounds at very low abundance. The number of peaks detected by using this new tool called centergram was increased by more than a factor of 3 compared to the standard representations. Copyright © 2014 Elsevier B.V. All rights reserved.

Observations of metal concentrations in E-region sporadic thin layers using incoherent-scatter radar

NASA Astrophysics Data System (ADS)

Suzuki, Nobuhiro

This thesis has used incoherent-scatter radar data from the facility at Sondrestrom, Greenland to determine the ion mass values inside thin sporadic-E layers in the lower ionosphere. Metallic positively-charged ions of meteoric origin are deposited in the earth's upper atmosphere over a height range of about 85-120 km. Electric fields and neutral-gas (eg N2, O, O2) winds at high latitudes may produce convergent ion dynamics that results in the re-distribution of the background altitude distribution of the ions to form thin (1-3 km) high-density layers that are detectable with radar. A large database of experimental radar observations has been processed to determine ion mass values inside these thin ion layers. The range resolution of the radar was 600 meters that permitted mass determinations at several altitude steps within the layers. Near the lower edge of the layers the ion mass values were in the range 20-25 amu while at the top portion of the layers the mass values were generally in the range 30-40 amu. The numerical values are consistent with in-situ mass spectrometer data obtained by other researchers that suggest these layers are mainly composed of a mixture or Mg +, Si+, and Fe + ions. The small tendency for heavier ions to reside at the top portion of the layers is consistent with theory. The results have also found new evidence for the existence of complex-shaped multiple layers; the examples studied suggest similar ion mass values in different layers that in some cases are separated in altitude by several km.

Factors that affect molecular weight distribution of Suwannee river fulvic acid as determined by electrospray ionization/mass spectrometry

USGS Publications Warehouse

Rostad, C.E.; Leenheer, J.A.

2004-01-01

Effects of methylation, molar response, multiple charging, solvents, and positive and negative ionization on molecular weight distributions of aquatic fulvic acid were investigated by electrospray ionization/mass spectrometry. After preliminary analysis by positive and negative modes, samples and mixtures of standards were derivatized by methylation to minimize ionization sites and reanalyzed.Positive ionization was less effective and produced more complex spectra than negative ionization. Ionization in methanol/water produced greater response than in acetonitrile/water. Molar response varied widely for the selected free acid standards when analyzed individually and in a mixture, but after methylation this range decreased. After methylation, the number average molecular weight of the Suwannee River fulvic acid remained the same while the weight average molecular weight decreased. These differences are probably indicative of disaggregation of large aggregated ions during methylation. Since the weight average molecular weight decreased, it is likely that aggregate formation in the fulvic acid was present prior to derivatization, rather than multiple charging in the mass spectra. ?? 2004 Elsevier B.V. All rights reserved.

Ball lightning dynamics and stability at moderate ion densities

NASA Astrophysics Data System (ADS)

Morrow, R.

2017-10-01

A general mechanism is presented for the dynamics and structure of ball lightning and for the maintenance of the ball lightning structure for several seconds. Results are obtained using a spherical geometry for air at atmospheric pressure, by solving the continuity equations for electrons, positive ions and negative ions coupled with Poisson’s equation. A lightning strike can generate conditions in the lightning channel with a majority of positive nitrogen ions, and a minority of negative oxygen ions and electrons. The calculations are initiated with electrons included; however, at the moderate ion densities chosen the electrons are rapidly lost to form negative ions, and after 1 µs their influence on the ion dynamics is negligible. Further development after 1 µs is followed using a simpler set of equations involving only positive ions and negative ions, but including ion diffusion. The space-charge electric field generated by the majority positive ions drives them from the centre of the distribution and drives the minority negative ions and electrons towards the centre of the distribution. In the central region the positive and negative ion distributions eventually overlap exactly and their space-charge fields cancel resulting in zero electric field, and the plasma ball formed is quite stable for a number of seconds. The formation of such plasma balls is not critically dependent on the initial diameter of the ion distributions, or the initial density of minority negative ions. The ion densities decrease relatively slowly due to mutual neutralization of positive and negative ions. The radiation from this neutralization process involving positive nitrogen ions and negative oxygen ions is not sufficient to account for the reported luminosity of ball lightning and some other source of luminosity is shown to be required; the plasma ball model used could readily incorporate other ions in order to account for the luminosity and range of colours reported for ball lightning. Additionally, ‘phantom plasma balls’ may well be generated and go unnoticed due to very low luminosity; luminous ball lightning may be the exception. Finally, the mechanism described here may also be active in the dynamics of bead lightning.

Ion mobility spectrometric analysis of vaporous chemical warfare agents by the instrument with corona discharge ionization ammonia dopant ambient temperature operation.

PubMed

Satoh, Takafumi; Kishi, Shintaro; Nagashima, Hisayuki; Tachikawa, Masumi; Kanamori-Kataoka, Mieko; Nakagawa, Takao; Kitagawa, Nobuyoshi; Tokita, Kenichi; Yamamoto, Soichiro; Seto, Yasuo

2015-03-20

The ion mobility behavior of nineteen chemical warfare agents (7 nerve gases, 5 blister agents, 2 lachrymators, 2 blood agents, 3 choking agents) and related compounds including simulants (8 agents) and organic solvents (39) was comparably investigated by the ion mobility spectrometry instrument utilizing weak electric field linear drift tube with corona discharge ionization, ammonia doping, purified inner air drift flow circulation operated at ambient temperature and pressure. Three alkyl methylphosphonofluoridates, tabun, and four organophosphorus simulants gave the intense characteristic positive monomer-derived ion peaks and small dimer-derived ion peaks, and the later ion peaks were increased with the vapor concentrations. VX, RVX and tabun gave both characteristic positive monomer-derived ions and degradation product ions. Nitrogen mustards gave the intense characteristic positive ion peaks, and in addition distinctive negative ion peak appeared from HN3. Mustard gas, lewisite 1, o-chlorobenzylidenemalononitrile and 2-mercaptoethanol gave the characteristic negative ion peaks. Methylphosphonyl difluoride, 2-chloroacetophenone and 1,4-thioxane gave the characteristic ion peaks both in the positive and negative ion mode. 2-Chloroethylethylsulfide and allylisothiocyanate gave weak ion peaks. The marker ion peaks derived from two blood agents and three choking agents were very close to the reactant ion peak in negative ion mode and the respective reduced ion mobility was fluctuated. The reduced ion mobility of the CWA monomer-derived peaks were positively correlated with molecular masses among structurally similar agents such as G-type nerve gases and organophosphorus simulants; V-type nerve gases and nitrogen mustards. The slope values of the calibration plots of the peak heights of the characteristic marker ions versus the vapor concentrations are related to the detection sensitivity, and within chemical warfare agents examined the slope values for sarin, soman, tabun and nitrogen mustards were higher. Some CWA simulants and organic solvents gave the ion peaks eluting at the similar positions of the CWAs, resulting in false positive alarms. Copyright © 2015 Elsevier B.V. All rights reserved.

Dynamics of laser-induced damage of spherical nanoparticles by high-intensity ultrashort laser pulses

NASA Astrophysics Data System (ADS)

Komolov, Vladimir L.; Gruzdev, Vitaly E.; Przhibelskii, Sergey G.; Smirnov, Dmitry S.

2012-12-01

Damage of a metal spherical nanoparticle by femtosecond laser pulses is analyzed by splitting the overall process into two steps. The fast step includes electron photoemission from a nanoparticle. It takes place during direct action of a laser pulse and its rate is evaluated as a function of laser and particle parameters by two approaches. Obtained results suggest the formation of significant positive charge of the nanoparticles due to the photoemission. The next step includes ion emission that removes the excessive positive charge and modifies particle structure. It is delayed with respect to the photo-emission and is analyzed by a simple analytical model and modified molecular dynamics. Obtained energy distribution suggests generation of fast ions capable of penetrating into surrounding material and generating defects next to the nanoparticle. The modeling is extended to the case of a nanoparticle on a solid surface to understand the basic mechanism of surface laser damage initiated by nano-contamination. Simulations predict embedding the emitted ions into substrate within a spot with size significantly exceeding the original particle size. We discuss the relation of those effects to the problem of bulk and surface laser-induced damage of optical materials by single and multiple ultrashort laser pulses.

Ion mass spectrometer

NASA Technical Reports Server (NTRS)

Neugebauer, M. (Inventor); Clay, D. R.; Goldstein, B. E.; Goldstein, R.

1984-01-01

An ion mass spectrometer is described which detects and indicates the characteristics of ions received over a wide angle, and which indicates the mass to charge ratio, the energy, and the direction of each detected ion. The spectrometer includes a magnetic analyzer having a sector magnet that passes ions received over a wide angle, and an electrostatic analyzer positioned to receive ions passing through the magnetic analyzer. The electrostatic analyzer includes a two dimensional ion sensor at one wall of the analyzer chamber, that senses not only the lengthwise position of the detected ion to indicate its mass to charge ratio, but also detects the ion position along the width of the chamber to indicate the direction in which the ion was traveling.

Dust ion-acoustic shock waves in magnetized pair-ion plasma with kappa distributed electrons

NASA Astrophysics Data System (ADS)

Kaur, B.; Singh, M.; Saini, N. S.

2018-01-01

We have performed a theoretical and numerical analysis of the three dimensional dynamics of nonlinear dust ion-acoustic shock waves (DIASWs) in a magnetized plasma, consisting of positive and negative ion fluids, kappa distributed electrons, immobile dust particulates along with positive and negative ion kinematic viscosity. By employing the reductive perturbation technique, we have derived the nonlinear Zakharov-Kuznetsov-Burgers (ZKB) equation, in which the nonlinear forces are balanced by dissipative forces (associated with kinematic viscosity). It is observed that the characteristics of DIASWs are significantly affected by superthermality of electrons, magnetic field strength, direction cosines, dust concentration, positive to negative ions mass ratio and viscosity of positive and negative ions.

Dopant profile modeling by rare event enhanced domain-following molecular dynamics

DOEpatents

Beardmore, Keith M.; Jensen, Niels G.

2002-01-01

A computer-implemented molecular dynamics-based process simulates a distribution of ions implanted in a semiconductor substrate. The properties of the semiconductor substrate and ion dose to be simulated are first initialized, including an initial set of splitting depths that contain an equal number of virtual ions implanted in each substrate volume determined by the splitting depths. A first ion with selected velocity is input onto an impact position of the substrate that defines a first domain for the first ion during a first timestep, where the first domain includes only those atoms of the substrate that exert a force on the ion. A first position and velocity of the first ion is determined after the first timestep and a second domain of the first ion is formed at the first position. The first ion is split into first and second virtual ions if the first ion has passed through a splitting interval. The process then follows each virtual ion until all of the virtual ions have come to rest. A new ion is input to the surface and the process repeats until all of the ion dose has been input. The resulting ion rest positions form the simulated implant distribution.

Ion source for high-precision mass spectrometry

DOEpatents

Todd, P.J.; McKown, H.S.; Smith, D.H.

1982-04-26

The invention is directed to a method for increasing the precision of positive-ion relative abundance measurements conducted in a sector mass spectrometer having an ion source for directing a beam of positive ions onto a collimating slit. The method comprises incorporating in the source an electrostatic lens assembly for providing a positive-ion beam of circular cross section for collimation by the slit. 2 figures, 3 tables.

Development and validation of a QuEChERS based liquid chromatography tandem mass spectrometry method for the determination of multiple mycotoxins in spices.

PubMed

Yogendrarajah, Pratheeba; Van Poucke, Christof; De Meulenaer, Bruno; De Saeger, Sarah

2013-07-05

A reliable and rapid method for the determination of multiple mycotoxins was developed using a QuEChERS (quick, easy, cheap, effective, rugged and safe) based extraction procedure in highly pigmented and complex spice matrices, namely red chilli (Capsicum annum ssp.), black and white pepper (Piper nigrum ssp.). High-performance liquid chromatography tandem mass spectrometry (HPLC-MS/MS) was used for the quantification and confirmation of 17 chemically diversified mycotoxins. Different extraction procedures were studied and optimized in order to obtain better recoveries. Mycotoxins were extracted from the hydrated spices using acidified acetonitrile (1% formic acid), followed by partitioning with NaCl and anhydrous MgSO4; excluding the use of dispersive-solid phase extraction. Significant matrix effect was compensated using the matrix matched calibration curves. Electrospray ionization at positive mode was applied to simultaneously detect all the mycotoxins in a single run time of 20min. Multiple reaction monitoring mode, choosing at least two abundant fragment ions per analyte was applied. Coefficients of determination obtained were in the range of 0.9844-0.9997. Recoveries (ranging from 75% to 117%) were in accordance with the performance criteria required by the European Commission. Intra-day reproducibility ranged from 4% to 22% for most of the mycotoxins. The limit of quantification ranged from 2.3 to 146μgkg(-1). The validated method was finally applied to screen mycotoxins in ten of each spice matrix. Aflatoxins, ochratoxin, fumonisins, sterigmatocystin and citrinin were among the detected analytes. Positive findings were further confirmed using relative ion intensities. The potentiality of the method to be used for confirmatory purposes according to Commission Decision 2002/657/EC was assessed. Copyright © 2013 Elsevier B.V. All rights reserved.

Method and source for producing a high concentration of positively charged molecular hydrogen or deuterium ions

DOEpatents

Ehlers, Kenneth W.; Leung, Ka-Ngo

1988-01-01

A high concentration of positive molecular ions of hydrogen or deuterium gas is extracted from a positive ion source having a short path length of extracted ions, relative to the mean free path of the gas molecules, to minimize the production of other ion species by collision between the positive ions and gas molecules. The ion source has arrays of permanent magnets to produce a multi-cusp magnetic field in regions remote from the plasma grid and the electron emitters, for largely confining the plasma to the space therebetween. The ion source has a chamber which is short in length, relative to its transverse dimensions, and the electron emitters are at an even shorter distance from the plasma grid, which contains one or more extraction apertures.

Periodic table of 3d-metal dimers and their ions.

PubMed

Gutsev, G L; Mochena, M D; Jena, P; Bauschlicher, C W; Partridge, H

2004-10-08

The ground states of the mixed 3d-metal dimers TiV, TiCr, TiMn, TiFe, TiCo, TiNi, TiCu, TiZn, VCr, VMn, VFe, VCo, VNi, VCu, VZn, CrMn, CrFe, CrCo, CrNi, CrCu, CrZn, MnFe, MnCo, MnNi, MnCu, MnZn, FeCo, FeNi, FeCu, FeZn, CoNi, CoCu, CoZn, NiCu, NiZn, and CuZn along with their singly negatively and positively charged ions are assigned based on the results of computations using density functional theory with generalized gradient approximation for the exchange-correlation functional. Except for TiCo and CrMn, our assignment agrees with experiment. Computed spectroscopic constants (r(e),omega(e),D(o)) are in fair agreement with experiment. The ground-state spin multiplicities of all the ions are found to differ from the spin multiplicities of the corresponding neutral parents by +/-1. Except for TiV, MnFe, and MnCu, the number of unpaired electrons, N, in a neutral ground-state dimer is either N(1)+N(2) or mid R:N(1)-N(2)mid R:, where N(1) and N(2) are the numbers of unpaired 3d electrons in the 3d(n)4s(1) occupation of the constituent atoms. Combining the present and previous results obtained at the same level of theory for homonuclear 3d-metal and ScX (X=Ti-Zn) dimers allows one to construct "periodic" tables of all 3d-metal dimers along with their singly charged ions.

Role of TRP ion channels in cancer and tumorigenesis.

PubMed

Shapovalov, George; Ritaine, Abigael; Skryma, Roman; Prevarskaya, Natalia

2016-05-01

Transient receptor potential (TRP) channels are recently identified proteins that form a versatile family of ion channels, the majority of which are calcium permeable and exhibit complex regulatory patterns with sensitivity to multiple environmental factors. While this sensitivity has captured early attention, leading to recognition of TRP channels as environmental and chemical sensors, many later studies concentrated on the regulation of intracellular calcium by TRP channels. Due to mutations, dysregulation of ion channel gating or expression levels, normal spatiotemporal patterns of local Ca(2+) distribution become distorted. This causes deregulation of downstream effectors sensitive to changes in Ca(2+) homeostasis that, in turn, promotes pathophysiological cancer hallmarks, such as enhanced survival, proliferation and invasion. These observations give rise to the appreciation of the important contributions that TRP channels make to many cellular processes controlling cell fate and positioning these channels as important players in cancer regulation. This review discusses the accumulated scientific knowledge focused on TRP channel involvement in regulation of cell fate in various transformed tissues.

Room Temperature, Hybrid Sodium-Based Flow Batteries with Multi-Electron Transfer Redox Reactions

PubMed Central

Shamie, Jack S.; Liu, Caihong; Shaw, Leon L.; Sprenkle, Vincent L.

2015-01-01

We introduce a new concept of hybrid Na-based flow batteries (HNFBs) with a molten Na alloy anode in conjunction with a flowing catholyte separated by a solid Na-ion exchange membrane for grid-scale energy storage. Such HNFBs can operate at ambient temperature, allow catholytes to have multiple electron transfer redox reactions per active ion, offer wide selection of catholyte chemistries with multiple active ions to couple with the highly negative Na alloy anode, and enable the use of both aqueous and non-aqueous catholytes. Further, the molten Na alloy anode permits the decoupled design of power and energy since a large volume of the molten Na alloy can be used with a limited ion-exchange membrane size. In this proof-of-concept study, the feasibility of multi-electron transfer redox reactions per active ion and multiple active ions for catholytes has been demonstrated. The critical barriers to mature this new HNFBs have also been explored. PMID:26063629

Room temperature, hybrid sodium-based flow batteries with multi-electron transfer redox reactions

DOE PAGES

Shamie, Jack S.; Liu, Caihong; Shaw, Leon L.; ...

2015-06-11

We introduce a new concept of hybrid Na-based flow batteries (HNFBs) with a molten Na alloy anode in conjunction with a flowing catholyte separated by a solid Na-ion exchange membrane for grid-scale energy storage. Such HNFBs can operate at ambient temperature, allow catholytes to have multiple electron transfer redox reactions per active ion, offer wide selection of catholyte chemistries with multiple active ions to couple with the highly negative Na alloy anode, and enable the use of both aqueous and non-aqueous catholytes. Further, the molten Na alloy anode permits the decoupled design of power and energy since a large volumemore » of the molten Na alloy can be used with a limited ion-exchange membrane size. In this proof-of-concept study, the feasibility of multielectron transfer redox reactions per active ion and multiple active ions for catholytes has been demonstrated. Furthermore, the critical barriers to mature this new HNFBs have also been explored.« less

Complete structural characterization of ceramides as [M – H]− ions by multiple-stage linear ion trap mass spectrometry

PubMed Central

Hsu, Fong-Fu

2016-01-01

Ceramide is a huge lipid family consisting of diversified structures including various modifications in the fatty acyl chain and the long chain base (LCB). In this contribution, negative-ion ESI linear ion-trap multiple-stage mass spectrometric method (LIT MSn) towards complete structural determination of ceramides in ten major families characterized as the [M – H]− ions is described. Multiple sets of fragment ions reflecting the fatty acyl chain and LCB were observed in the CID MS2 spectrum, while the sequential MS3 and MS4 spectra contain structural information for locating the double bond and the functional groups, permitting realization of the fragmentation processes. Thereby, differentiation of ceramide molecules varied by chain length, the LCB (sphingosine, phytosphigosine, 6-hydroxy-sphingosine), and by the modification (α-hydroxy-, β-hydroxy-, ω-hydroxy-FA) can be achieved; and many isomeric structures in the biological specimen can be revealed in detail. PMID:27523779

ICan: An Optimized Ion-Current-Based Quantification Procedure with Enhanced Quantitative Accuracy and Sensitivity in Biomarker Discovery

PubMed Central

2015-01-01

The rapidly expanding availability of high-resolution mass spectrometry has substantially enhanced the ion-current-based relative quantification techniques. Despite the increasing interest in ion-current-based methods, quantitative sensitivity, accuracy, and false discovery rate remain the major concerns; consequently, comprehensive evaluation and development in these regards are urgently needed. Here we describe an integrated, new procedure for data normalization and protein ratio estimation, termed ICan, for improved ion-current-based analysis of data generated by high-resolution mass spectrometry (MS). ICan achieved significantly better accuracy and precision, and lower false-positive rate for discovering altered proteins, over current popular pipelines. A spiked-in experiment was used to evaluate the performance of ICan to detect small changes. In this study E. coli extracts were spiked with moderate-abundance proteins from human plasma (MAP, enriched by IgY14-SuperMix procedure) at two different levels to set a small change of 1.5-fold. Forty-five (92%, with an average ratio of 1.71 ± 0.13) of 49 identified MAP protein (i.e., the true positives) and none of the reference proteins (1.0-fold) were determined as significantly altered proteins, with cutoff thresholds of ≥1.3-fold change and p ≤ 0.05. This is the first study to evaluate and prove competitive performance of the ion-current-based approach for assigning significance to proteins with small changes. By comparison, other methods showed remarkably inferior performance. ICan can be broadly applicable to reliable and sensitive proteomic survey of multiple biological samples with the use of high-resolution MS. Moreover, many key features evaluated and optimized here such as normalization, protein ratio determination, and statistical analyses are also valuable for data analysis by isotope-labeling methods. PMID:25285707

Atrial cellular electrophysiological changes in patients with ventricular dysfunction may predispose to AF

PubMed Central

Workman, Antony J; Pau, Davide; Redpath, Calum J; Marshall, Gillian E; Russell, Julie A; Norrie, John; Kane, Kathleen A; Rankin, Andrew C

2009-01-01

Background Left ventricular systolic dysfunction (LVSD) is a risk factor for atrial fibrillation (AF), but the atrial cellular electrophysiological mechanisms in humans are unclear. Objective To investigate whether LVSD in patients who are in sinus rhythm (SR) is associated with atrial cellular electrophysiological changes which could predispose to AF. Methods Right atrial myocytes were obtained from 214 consenting patients in SR who were undergoing cardiac surgery. Action potentials or ion currents were measured using the whole-cell-patch clamp technique. Results The presence of moderate or severe LVSD was associated with a shortened atrial cellular effective refractory period, ERP (209±8 ms; 52 cells, 18 patients vs 233±7 ms; 134 cells, 49 patients; P<0.05); confirmed by multiple linear regression analysis. The LV ejection fraction (LVEF) was markedly lower in patients with moderate or severe LVSD (36±4%, n=15) than in those without LVSD (62±2%, n=31; P<0.05). In cells from patients with LVEF≤45%, the ERP and action potential duration at 90% repolarisation were shorter than in those from patients with LVEF>45%, by 24 and 18%, respectively. The LVEF and ERP were positively correlated (r=0.65, P<0.05). The L-type calcium ion current, inward rectifier potassium ion current, and sustained outward ion current was unaffected by LVSD. The transient outward potassium ion current was decreased by 34%, with a positive shift in its activation voltage, and no change in its decay kinetics. Conclusion LVSD in patients in SR is independently associated with a shortening of the atrial cellular ERP, which may be expected to contribute to a predisposition to AF. PMID:19324301

Fractionation and characterization of dissolved organic matter (DOM) in refinery wastewater by revised phase retention and ion-exchange adsorption solid phase extraction followed by ESI FT-ICR MS.

PubMed

Fang, Zhi; He, Chen; Li, Yongyong; Chung, Keng H; Xu, Chunming; Shi, Quan

2017-01-01

Although the progress of high resolution mass spectrometry in the past decade has enabled the molecular characterization of dissolved organic matter (DOM) in water as a whole, fractionation of DOM is necessary for a comprehensive characterization due to its super-complex nature. Here we proposed a method for the fractionation of DOM in a wastewater based on solubility and acidic-basic properties. Solid phase extraction (SPE) cartridges with reversed phase retention and ion-exchange adsorption capacities, namely MAX and MCX, were used in succession to fractionate a petroleum refinery wastewater into four fractions: hydrophobic acid (HOA), hydrophobic neutral (HON), hydrophobic base (HOB), and hydrophilic substance (HIS) fractions. According to the total organic carbon (TOC) analysis, 72.6% (in term of TOC) of DOM was extracted in hydrophobic fractions, in which HON was the most abundant. Hydrophobic extracts were characterized by negative and positive ion electrospray (ESI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), respectively. Compounds with multiple oxygen atoms were predominant in the HOA, which were responded strongly in the negative ESI MS. Nitrogen containing compounds were the major detected species by positive ion ESI in all hydrophobic fractions. The molecular composition of the DOM were discussed based on the FT-ICR MS results. The fractionation provided salt free samples which enables the direct analysis of the fractions by ESI and a deep insight into the molecular composition of DOM in the wastewater. The method is potential for routine evaluation of DOM in industry wastewaters, as well as environmental water samples. Copyright © 2016. Published by Elsevier B.V.

Beam production of a laser ion source with a rotating hollow cylinder target for low energy positive and negative ions

NASA Astrophysics Data System (ADS)

Saquilayan, G. Q.; Wada, M.

2017-08-01

A laser ion source that utilizes a hollow cylinder target is being developed for the production of positive and negative ions. Continuous operation of the laser ion source is possible through the design of a rotating target. Ion extraction through a grounded circular aperture was tested for positive and negative ions up to 1 kV. Time-of-flight measurements for the mass separation of ions were made by placing a Faraday cup at locations 0 and 15 mm from the beam extraction axis. Signals corresponding to slow and massive ions were detected with mass at least 380 amu. Investigation on the beam profile suggests a geometrical optimization of the beam forming system is necessary.

Lithium formate ion clusters formation during electrospray ionization: Evidence of magic number clusters by mass spectrometry and ab initio calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shukla, Anil, E-mail: Anil.Shukla@pnnl.gov; Bogdanov, Bogdan

2015-02-14

Small cationic and anionic clusters of lithium formate were generated by electrospray ionization and their fragmentations were studied by tandem mass spectrometry (collision-induced dissociation with N{sub 2}). Singly as well as multiply charged clusters were formed in both positive and negative ion modes with the general formulae, (HCOOLi){sub n}Li{sup +}, (HCOOLi){sub n}Li{sub m}{sup m+}, (HCOOLi){sub n}HCOO{sup −}, and (HCOOLi){sub n}(HCOO){sub m}{sup m−}. Several magic number cluster (MNC) ions were observed in both the positive and negative ion modes although more predominant in the positive ion mode with (HCOOLi){sub 3}Li{sup +} being the most abundant and stable cluster ion. Fragmentations ofmore » singly charged positive clusters proceed first by the loss of a dimer unit ((HCOOLi){sub 2}) followed by the loss of monomer units (HCOOLi) although the former remains the dominant dissociation process. In the case of positive cluster ions, all fragmentations lead to the magic cluster (HCOOLi){sub 3}Li{sup +} as the most abundant fragment ion at higher collision energies which then fragments further to dimer and monomer ions at lower abundances. In the negative ion mode, however, singly charged clusters dissociated via sequential loss of monomer units. Multiply charged clusters in both positive and negative ion modes dissociated mainly via Coulomb repulsion. Quantum chemical calculations performed for smaller cluster ions showed that the trimer ion has a closed ring structure similar to the phenalenylium structure with three closed rings connected to the central lithium ion. Further additions of monomer units result in similar symmetric structures for hexamer and nonamer cluster ions. Thermochemical calculations show that trimer cluster ion is relatively more stable than neighboring cluster ions, supporting the experimental observation of a magic number cluster with enhanced stability.« less

An analytic expression for the sheath criterion in magnetized plasmas with multi-charged ion species

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hatami, M. M., E-mail: m-hatami@kntu.ac.ir

2015-04-15

The generalized Bohm criterion in magnetized multi-component plasmas consisting of multi-charged positive and negative ion species and electrons is analytically investigated by using the hydrodynamic model. It is assumed that the electrons and negative ion density distributions are the Boltzmann distribution with different temperatures and the positive ions enter into the sheath region obliquely. Our results show that the positive and negative ion temperatures, the orientation of the applied magnetic field and the charge number of positive and negative ions strongly affect the Bohm criterion in these multi-component plasmas. To determine the validity of our derived generalized Bohm criterion, itmore » reduced to some familiar physical condition and it is shown that monotonically reduction of the positive ion density distribution leading to the sheath formation occurs only when entrance velocity of ion into the sheath satisfies the obtained Bohm criterion. Also, as a practical application of the obtained Bohm criterion, effects of the ionic temperature and concentration as well as magnetic field on the behavior of the charged particle density distributions and so the sheath thickness of a magnetized plasma consisting of electrons and singly charged positive and negative ion species are studied numerically.« less

Identification of urinary metabolites of imperatorin with a single run on an LC/Triple TOF system based on multiple mass defect filter data acquisition and multiple data mining techniques.

PubMed

Qiao, Shi; Shi, Xiaowei; Shi, Rui; Liu, Man; Liu, Ting; Zhang, Kerong; Wang, Qiao; Yao, Meicun; Zhang, Lantong

2013-08-01

The detection of drug metabolites, especially for minor metabolites, continues to be a challenge because of the complexity of biological samples. Imperatorin (IMP) is an active natural furocoumarin component originating from many traditional Chinese herbal medicines and is expected to be pursued as a new vasorelaxant agent. In the present study, a generic and efficient approach was developed for the in vivo screening and identification of IMP metabolites using liquid chromatography-Triple TOF mass spectrometry. In this approach, a novel on-line data acquisition method mutiple mass defect filter (MMDF) combined with dynamic background subtraction was developed to trace all probable urinary metabolites of IMP. Comparing with the traditionally intensity-dependent data acquisition method, MMDF method could give the information of low-level metabolites masked by background noise and endogenous components. Thus, the minor metabolites in complex biological matrices could be detected. Then, the sensitive and specific multiple data-mining techniques extracted ion chromatography, mass defect filter, product ion filter, and neutral loss filter were used for the discovery of IMP metabolites. Based on the proposed strategy, 44 phase I and 7 phase II metabolites were identified in rat urine after oral administration of IMP. The results indicated that oxidization was the main metabolic pathway and that different oxidized substituent positions had a significant influence on the fragmentation of the metabolites. Two types of characteristic ions at m/z 203 and 219 can be observed in the MS/MS spectra. This is the first study of IMP metabolism in vivo. The interpretation of the MS/MS spectra of these metabolites and the proposed metabolite pathway provide essential data for further pharmacological studies of other linear-type furocoumarins.

System and process for pulsed multiple reaction monitoring

DOEpatents

Belov, Mikhail E

2013-05-17

A new pulsed multiple reaction monitoring process and system are disclosed that uses a pulsed ion injection mode for use in conjunction with triple-quadrupole instruments. The pulsed injection mode approach reduces background ion noise at the detector, increases amplitude of the ion signal, and includes a unity duty cycle that provides a significant sensitivity increase for reliable quantitation of proteins/peptides present at attomole levels in highly complex biological mixtures.

Trimethylation enhancement using diazomethane (TrEnDi): rapid on-column quaternization of peptide amino groups via reaction with diazomethane significantly enhances sensitivity in mass spectrometry analyses via a fixed, permanent positive charge.

PubMed

Wasslen, Karl V; Tan, Le Hoa; Manthorpe, Jeffrey M; Smith, Jeffrey C

2014-04-01

Defining cellular processes relies heavily on elucidating the temporal dynamics of proteins. To this end, mass spectrometry (MS) is an extremely valuable tool; different MS-based quantitative proteomics strategies have emerged to map protein dynamics over the course of stimuli. Herein, we disclose our novel MS-based quantitative proteomics strategy with unique analytical characteristics. By passing ethereal diazomethane over peptides on strong cation exchange resin within a microfluidic device, peptides react to contain fixed, permanent positive charges. Modified peptides display improved ionization characteristics and dissociate via tandem mass spectrometry (MS(2)) to form strong a2 fragment ion peaks. Process optimization and determination of reactive functional groups enabled a priori prediction of MS(2) fragmentation patterns for modified peptides. The strategy was tested on digested bovine serum albumin (BSA) and successfully quantified a peptide that was not observable prior to modification. Our method ionizes peptides regardless of proton affinity, thus decreasing ion suppression and permitting predictable multiple reaction monitoring (MRM)-based quantitation with improved sensitivity.

Metal cation detection in positive ion mode electrospray ionization mass spectrometry using a tetracationic salt as a gas-phase ion-pairing agent: evaluation of the effect of chelating agents on detection sensitivity.

PubMed

Xu, Chengdong; Dodbiba, Edra; Padivitage, Nilusha L T; Breitbach, Zachary S; Armstrong, Daniel W

2012-12-30

The detection of metal cations continues to be essential in many scientific and industrial areas of interest. The most common electrospray ionization mass spectrometry (ESI-MS) approach involves chelating the metal ions and detecting the organometallic complex in the negative ion mode. However, it is well known that negative ion mode ESI-MS is generally less sensitive than the positive ion mode. To achieve greater sensitivity, it is necessary to examine the feasibility of detecting the chelated metal cations in positive ion mode ESI-MS. Since highly solvated native metal cations have relatively low ionization efficiency in ESI-MS, and can be difficult to detect in the positive ion mode, a tetracationic ion-pairing agent was added to form a complex with the negatively charged metal chelate. The use of the ion-pairing agent leads to the generation of an overall positively charged complex, which can be detected at higher m/z values in the positive ion mode by electrospray ionization linear quadrupole ion trap mass spectrometry. Thirteen chelating agents with diverse structures were evaluated in this study. The nature of the chelating agent played as important a role as was previously determined for cationic pairing agents. The detection limits of six metal cations reached sub-picogram levels and significant improvements were observed when compared to negative ion mode detection where the metal-chelates were monitored without adding the ion-pairing reagent (IPR). Also, selective reaction monitoring (SRM) analyses were performed on the ternary complexes, which improved detection limits by one to three orders of magnitude. With this method it was possible to analyze the metal cations in the positive ion mode ESI-MS with the advantage of speed, sensitivity and selectivity. The optimum solution pH for this type of analysis is 5-7. Tandem mass spectrometry (MS/MS) further increases the sensitivity. Speciation is straightforward making this a broadly useful approach for the analysis of metal ions. Copyright © 2012 John Wiley & Sons, Ltd.

Hydrodynamic description of an unmagnetized plasma with multiple ion species. I. General formulation

DOE PAGES

Simakov, Andrei Nikolaevich; Molvig, Kim

2016-03-17

A generalization of the Braginskii ion fluid description [S. I. Braginskii, Sov. Phys. JETP 6, 358 (1958)] to the case of an unmagnetized collisional plasma with multiple ion species is presented. An asymptotic expansion in the ion Knudsen number is used to derive the individual ion species continuity, as well as the total ion mass density, momentum, and energy evolution equations accurate through the second order. Expressions for the individual ion species drift velocities with respect to the center of mass reference frame, as well as for the total ion heat flux and viscosity, which are required to close themore » fluid equations, are evaluated in terms of the first-order corrections to the lowest order Maxwellian ion velocity distribution functions. A variational formulation for evaluating such corrections and its relation to the plasma entropy are presented. Employing trial functions for the corrections, written in terms of expansions in generalized Laguerre polynomials, and maximizing the resulting functionals produces two systems of linear equations (for “vector” and “tensor” portions of the corrections) for the expansion coefficients. A general matrix formulation of the linear systems as well as expressions for the resulting transport fluxes are presented in forms convenient for numerical implementation. The general formulation is employed in the companion paper [A. N. Simakov and K. Molvig, Hydrodynamic description of an unmagnetized plasma with multiple ion species. II. Two and three ion species plasmas, submitted to Phys. Plasmas (2015)] to evaluate the individual ion drift velocities and the total ion heat flux and viscosity for specific cases of two and three ion species plasmas.« less

Ion beam driven ion-acoustic waves in a plasma cylinder with negative ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Suresh C.; Gahlot, Ajay

2008-07-15

An ion beam propagating through a magnetized plasma cylinder containing K{sup +} positive ions, electrons, and SF{sub 6}{sup -} negative ions drives electrostatic ion-acoustic (IA) waves to instability via Cerenkov interaction. Two electrostatic IA wave modes in presence of K{sup +} and SF{sub 6}{sup -} ions are studied. The phase velocity of the sound wave in presence of positive and negative ions increase with the relative density of negative ions. The unstable wave frequencies and the growth rate of both the modes in presence of positive and negative ions increase with the relative density of negative ions. The growth ratemore » of both the unstable modes in presence of SF{sub 6}{sup -} and K{sup +} ions scales as the one-third power of the beam density. Numerical calculations of the phase velocity, growth rate, and mode frequencies have been carried out for the parameters of the experiment of Song et al. [Phys. Fluids B 3, 284 (1991)].« less

Parts-Per-Billion Mass Measurement Accuracy Achieved through the Combination of Multiple Linear Regression and Automatic Gain Control in a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

PubMed Central

Williams, D. Keith; Muddiman, David C.

2008-01-01

Fourier transform ion cyclotron resonance mass spectrometry has the ability to achieve unprecedented mass measurement accuracy (MMA); MMA is one of the most significant attributes of mass spectrometric measurements as it affords extraordinary molecular specificity. However, due to space-charge effects, the achievable MMA significantly depends on the total number of ions trapped in the ICR cell for a particular measurement. Even through the use of automatic gain control (AGC), the total ion population is not constant between spectra. Multiple linear regression calibration in conjunction with AGC is utilized in these experiments to formally account for the differences in total ion population in the ICR cell between the external calibration spectra and experimental spectra. This ability allows for the extension of dynamic range of the instrument while allowing mean MMA values to remain less than 1 ppm. In addition, multiple linear regression calibration is used to account for both differences in total ion population in the ICR cell as well as relative ion abundance of a given species, which also affords mean MMA values at the parts-per-billion level. PMID:17539605

Stable radiation pressure acceleration of ions by suppressing transverse Rayleigh-Taylor instability with multiple Gaussian pulses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, M. L.; Liu, B.; Hu, R. H.

In the case of a thin plasma slab accelerated by the radiation pressure of an ultra-intense laser pulse, the development of Rayleigh-Taylor instability (RTI) will destroy the acceleration structure and terminate the acceleration process much sooner than theoretical limit. In this paper, a new scheme using multiple Gaussian pulses for ion acceleration in a radiation pressure acceleration regime is investigated with particle-in-cell simulation. We found that with multiple Gaussian pulses, the instability could be efficiently suppressed and the divergence of the ion bunch is greatly reduced, resulting in a longer acceleration time and much more collimated ion bunch with highermore » energy than using a single Gaussian pulse. An analytical model is developed to describe the suppression of RTI at the laser-plasma interface. The model shows that the suppression of RTI is due to the introduction of the long wavelength mode RTI by the multiple Gaussian pulses.« less

Multiple Ions Resonant Heating and Acceleration by Alfven/cyclotron Fluctuations in the Solar Wind

NASA Astrophysics Data System (ADS)

Xie, H.; Ofman, L.

2003-12-01

We study the interaction between protons, and multiple minor ions (O5+, He++) and a given cyclotron resonant spectra in coronal hole plasma. One-dimensional hybrid simulations are performed in initially homogeneous, collisionless, magnetized plasma with waves propagating parallel to the background magnetic field. The self-consistent hybrid simulations are used to study how multiple minor species may affect the resonance interaction between a spectrum of waves and the solar wind protons. The results of the simulations provide a clear picture of wave-particle interaction under various coronal conditions, which can explain 1) how multiple minor ions affect the resonant heating and the temperature anisotropy of the solar wind protons by a given wave spectrum; 2) how energy is distributed and transferred among waves and different ion species; 3) the growth and damping of different beam microinstability modes, including both inward and outward waves; 4) the formation of proton double-peak distribution in the solar wind.

Lanthanide-Functionalized Metal-Organic Framework Hybrid Systems To Create Multiple Luminescent Centers for Chemical Sensing.

PubMed

Yan, Bing

2017-11-21

Metal-organic frameworks (MOFs) possess an important advantage over other candidate classes for chemosensory materials because of their exceptional structural tunability and properties. Luminescent sensing using MOFs is a simple, intuitive, and convenient method to recognize species, but the method has limitations, such as insufficient chemical selectivity and signal loss. MOFs contain versatile building blocks (linkers or ligands) with special chemical reactivity, and postsynthetic modification (PSM) provides an opportunity to exploit and expand their unique properties. The linkers in most MOFs contain aromatic subunits that can readily display luminescence after ultraviolet or visible (typically blue) excitation, and this is the main luminescent nature of most MOFs. The introduction of photoactive lanthanide ions (Ln 3+ ) into the MOF hosts may produce new luminescent signals at different positions from that of the MOF linker, but this depends on the intramolecular energy transfer (antenna effect) from the MOF (linkers) to the Ln 3+ ions. Controlling the Ln 3+ content in MOF hybrids may create multiple luminescent centers. The nature of the unique luminescent centers may cause different responses to sensing species (i.e., ratiometric sensing), which may provide a new opportunity for luminescence research with applications to chemical sensing. In this Account, recent research progress on using lanthanide-functionalized MOF hybrid materials to create multiple luminescent centers for chemical sensing is described. Here we propose a general strategy to functionalize MOF hosts with lanthanide ions, compounds, or other luminescent species (organic dyes or carbon dots) and to assemble types of photofunctional hybrid systems based on lanthanide-functionalized MOFs. Five main methods were used to functionalize the MOFs and assemble the hybrid materials: in situ composition, ionic doping, ionic exchange, covalent PSM, and coordinated PSM. Through the lanthanide functionalization, multiple (double or triple) luminescent centers were created with different luminescent bands in the visible region. Because of the different luminescent natures of the lanthanide ions, MOF linkers, and other species (organic dyes or carbon dots), they display different responses to sensing species. Currently, using these strategies, we have utilized a dual-response luminescent probe to realize chemical sensing of different types of cations (Fe 3+ /Fe 2+ , Hg 2+ , and Cd 2+ ), anions (Cr 2 O 7 2- /CrO 4 - and CO 3 2- ), molecules (volatile organic compounds and O 2 ), special air pollutants (formaldehyde), and biomarkers of food spoilage as well as pH and temperature. Additionally, we have achieved triple-luminescence-response sensing of ions (Ag + , Hg 2+ , and S 2- ) in complicated aqueous environments, which was developed using a logic operation.

Calculation of individual isotope equilibrium constants for implementation in geochemical models

USGS Publications Warehouse

Thorstenson, Donald C.; Parkhurst, David L.

2002-01-01

Theory is derived from the work of Urey to calculate equilibrium constants commonly used in geochemical equilibrium and reaction-transport models for reactions of individual isotopic species. Urey showed that equilibrium constants of isotope exchange reactions for molecules that contain two or more atoms of the same element in equivalent positions are related to isotope fractionation factors by , where is n the number of atoms exchanged. This relation is extended to include species containing multiple isotopes, for example and , and to include the effects of nonideality. The equilibrium constants of the isotope exchange reactions provide a basis for calculating the individual isotope equilibrium constants for the geochemical modeling reactions. The temperature dependence of the individual isotope equilibrium constants can be calculated from the temperature dependence of the fractionation factors. Equilibrium constants are calculated for all species that can be formed from and selected species containing , in the molecules and the ion pairs with where the subscripts g, aq, l, and s refer to gas, aqueous, liquid, and solid, respectively. These equilibrium constants are used in the geochemical model PHREEQC to produce an equilibrium and reaction-transport model that includes these isotopic species. Methods are presented for calculation of the individual isotope equilibrium constants for the asymmetric bicarbonate ion. An example calculates the equilibrium of multiple isotopes among multiple species and phases.

Derivatization of Dextran for Multiply Charged Ion Formation and Electrospray Ionization Time-of-Flight Mass Spectrometric Analysis

NASA Astrophysics Data System (ADS)

Tapia, Jesus B.; Hibbard, Hailey A. J.; Reynolds, Melissa M.

2017-10-01

We present the use of a simple, one-pot derivatization to allow the polysaccharide dextran to carry multiple positive charges, shifting its molecular weight distribution to a lower m/ z range. We performed this derivatization because molecular weight measurements of polysaccharides by mass spectrometry are challenging because of their lack of readily ionizable groups. The absence of ionizable groups limits proton abstraction and suppresses proton adduction during the ionization process, producing mass spectra with predominantly singly charged metal adduct ions, thereby limiting the detection of large polysaccharides. To address this challenge, we derivatized dextran T1 (approximately 1 kDa) by attaching ethylenediamine, giving dextran readily ionizable, terminal amine functional groups. The attached ethylenediamine groups facilitated proton adduction during the ionization process in positive ion mode. Using the low molecular weight dextran T1, we tracked the number of ethylenediamine attachments by measuring the mass shift from underivatized to derivatized dextran T1. Using electrospray ionization time-of-flight mass spectrometry, we observed derivatized dextran chains ranging from two to nine glucose residues with between one and four attachments/charges. Our success in shifting derivatized dextran T1 toward the low m/ z range suggests potential for this derivatization as a viable route for analysis of high molecular weight polysaccharides using electrospray ionization time-of-flight mass spectrometry. [Figure not available: see fulltext.

Positive evolutionary selection of an HD motif on Alzheimer precursor protein orthologues suggests a functional role.

PubMed

Miklós, István; Zádori, Zoltán

2012-02-01

HD amino acid duplex has been found in the active center of many different enzymes. The dyad plays remarkably different roles in their catalytic processes that usually involve metal coordination. An HD motif is positioned directly on the amyloid beta fragment (Aβ) and on the carboxy-terminal region of the extracellular domain (CAED) of the human amyloid precursor protein (APP) and a taxonomically well defined group of APP orthologues (APPOs). In human Aβ HD is part of a presumed, RGD-like integrin-binding motif RHD; however, neither RHD nor RXD demonstrates reasonable conservation in APPOs. The sequences of CAEDs and the position of the HD are not particularly conserved either, yet we show with a novel statistical method using evolutionary modeling that the presence of HD on CAEDs cannot be the result of neutral evolutionary forces (p<0.0001). The motif is positively selected along the evolutionary process in the majority of APPOs, despite the fact that HD motif is underrepresented in the proteomes of all species of the animal kingdom. Position migration can be explained by high probability occurrence of multiple copies of HD on intermediate sequences, from which only one is kept by selective evolutionary forces, in a similar way as in the case of the "transcription binding site turnover." CAED of all APP orthologues and homologues are predicted to bind metal ions including Amyloid-like protein 1 (APLP1) and Amyloid-like protein 2 (APLP2). Our results suggest that HDs on the CAEDs are most probably key components of metal-binding domains, which facilitate and/or regulate inter- or intra-molecular interactions in a metal ion-dependent or metal ion concentration-dependent manner. The involvement of naturally occurring mutations of HD (Tottori (D7N) and English (H6R) mutations) in early onset Alzheimer's disease gives additional support to our finding that HD has an evolutionary preserved function on APPOs.

Positive Evolutionary Selection of an HD Motif on Alzheimer Precursor Protein Orthologues Suggests a Functional Role

PubMed Central

Miklós, István; Zádori, Zoltán

2012-01-01

HD amino acid duplex has been found in the active center of many different enzymes. The dyad plays remarkably different roles in their catalytic processes that usually involve metal coordination. An HD motif is positioned directly on the amyloid beta fragment (Aβ) and on the carboxy-terminal region of the extracellular domain (CAED) of the human amyloid precursor protein (APP) and a taxonomically well defined group of APP orthologues (APPOs). In human Aβ HD is part of a presumed, RGD-like integrin-binding motif RHD; however, neither RHD nor RXD demonstrates reasonable conservation in APPOs. The sequences of CAEDs and the position of the HD are not particularly conserved either, yet we show with a novel statistical method using evolutionary modeling that the presence of HD on CAEDs cannot be the result of neutral evolutionary forces (p<0.0001). The motif is positively selected along the evolutionary process in the majority of APPOs, despite the fact that HD motif is underrepresented in the proteomes of all species of the animal kingdom. Position migration can be explained by high probability occurrence of multiple copies of HD on intermediate sequences, from which only one is kept by selective evolutionary forces, in a similar way as in the case of the “transcription binding site turnover.” CAED of all APP orthologues and homologues are predicted to bind metal ions including Amyloid-like protein 1 (APLP1) and Amyloid-like protein 2 (APLP2). Our results suggest that HDs on the CAEDs are most probably key components of metal-binding domains, which facilitate and/or regulate inter- or intra-molecular interactions in a metal ion-dependent or metal ion concentration-dependent manner. The involvement of naturally occurring mutations of HD (Tottori (D7N) and English (H6R) mutations) in early onset Alzheimer's disease gives additional support to our finding that HD has an evolutionary preserved function on APPOs. PMID:22319430

Electrostatic turbulence in the earth's central plasma sheet produced by multiple-ring ion distributions

NASA Technical Reports Server (NTRS)

Huba, J. D.; Chen, J.; Anderson, R. R.

1992-01-01

Attention is given to a mechanism to generate a broad spectrum of electrostatic turbulence in the quiet time central plasma sheet (CPS) plasma. It is shown theoretically that multiple-ring ion distributions can generate short-wavelength (less than about 1), electrostatic turbulence with frequencies less than about kVj, where Vj is the velocity of the jth ring. On the basis of a set of parameters from measurements made in the CPS, it is found that electrostatic turbulence can be generated with wavenumbers in the range of 0.02 and 1.0, with real frequencies in the range of 0 and 10, and with linear growth rates greater than 0.01 over a broad range of angles relative to the magnetic field (5-90 deg). These theoretical results are compared with wave data from ISEE 1 using an ion distribution function exhibiting multiple-ring structures observed at the same time. The theoretical results in the linear regime are found to be consistent with the wave data.

Photosensitivity enhancement of PLZT ceramics by positive ion implantation

DOEpatents

Land, Cecil E.; Peercy, Paul S.

1983-01-01

The photosensitivity of lead lanthanum zirconate titanate (PLZT) ceramic material used in high resolution, high contrast, and non-volatile photoferroelectric image storage and display devices is enhanced significantly by positive ion implantation of the PLZT near its surface. Implanted ions include H.sup.+, He.sup.+, Ne.sup.+, Ar.sup.+, as well as chemically reactive ions from Fe, Cr, and Al. The positive ion implantation advantageously serves to shift the absorption characteristics of the PLZT material from near-UV light to visible light. As a result, photosensitivity enhancement is such that the positive ion implanted PLZT plate is sensitive even to sunlight and conventional room lighting, such as fluorescent and incandescent light sources. The method disclosed includes exposing the PLZT plate to the positive ions at sufficient density, from 1.times.10.sup.12 to 1.times.10.sup.17, and with sufficient energy, from 100 to 500 KeV, to provide photosensitivity enhancement. The PLZT material may have a lanthanum content ranging from 5 to 10%, a lead zirconate content of 62 to 70 mole %, and a lead titanate content of 38 to 30%. The ions are implanted at a depth of 0.1 to 2 microns below the surface of the PLZT plate.

Discriminant analysis of fused positive and negative ion mobility spectra using multivariate self-modeling mixture analysis and neural networks.

PubMed

Chen, Ping; Harrington, Peter B

2008-02-01

A new method coupling multivariate self-modeling mixture analysis and pattern recognition has been developed to identify toxic industrial chemicals using fused positive and negative ion mobility spectra (dual scan spectra). A Smiths lightweight chemical detector (LCD), which can measure positive and negative ion mobility spectra simultaneously, was used to acquire the data. Simple-to-use interactive self-modeling mixture analysis (SIMPLISMA) was used to separate the analytical peaks in the ion mobility spectra from the background reactant ion peaks (RIP). The SIMPLSIMA analytical components of the positive and negative ion peaks were combined together in a butterfly representation (i.e., negative spectra are reported with negative drift times and reflected with respect to the ordinate and juxtaposed with the positive ion mobility spectra). Temperature constrained cascade-correlation neural network (TCCCN) models were built to classify the toxic industrial chemicals. Seven common toxic industrial chemicals were used in this project to evaluate the performance of the algorithm. Ten bootstrapped Latin partitions demonstrated that the classification of neural networks using the SIMPLISMA components was statistically better than neural network models trained with fused ion mobility spectra (IMS).

Positive and negative ion outflow at Rhea as observed by Cassini

NASA Astrophysics Data System (ADS)

Desai, Ravindra; Jones, Geraint; Regoli, Leonardo; Cowee, Misa; Coates, Andrew; Kataria, Dhiren

2017-04-01

Rhea is Saturn's largest icy moon and hosts an ethereal oxygen and carbon-dioxide atmosphere as was detected when Cassini observed positive and negative pickup ions outflowing from the moon and an extended neutral exosphere. These pickup ions can form current systems which, with the resulting jxB force, act to slow-down the incident magneto-plasma and cause field-line draping. As well as impacting the plasma interaction, the composition and density of picked up ions provide key diagnostics of the moon's sputter-induced atmosphere and surface. During the first Cassini-Rhea encounter (R1), the Cassini Plasma Spectrometer (CAPS) observed positively and negatively charged pickup ions before and after passing through the moon's plasma wake respectively, in agreement with their anticipated cycloidal trajectories. On the subsequent more distant wake encounter (R1.5) however, only positively charged pickup ions were observed, indicating high loss rates of the negative ions in Saturn's magnetosphere. Here, using an updated model of Cassini's Electron Spectrometer response function, we are able to estimate the outward flux of negatively charged pickup ions, the first time such a plasma population has been constrained. Using test-particle simulations we trace both the positive and negative particles back to Rhea's exobase to better understand their production and loss processes and the implications for Rhea's sputter-induced exosphere. We also look to examine whether the calculated ion densities could generate ion cyclotron wave activity.

Experimental Validation of an Ion Beam Optics Code with a Visualized Ion Thruster

NASA Astrophysics Data System (ADS)

Nakayama, Yoshinori; Nakano, Masakatsu

For validation of an ion beam optics code, the behavior of ion beam optics was experimentally observed and evaluated with a two-dimensional visualized ion thruster (VIT). Since the observed beam focus positions, sheath positions and measured ion beam currents were in good agreement with the numerical results, it was confirmed that the numerical model of this code was appropriated. In addition, it was also confirmed that the beam focus position was moved on center axis of grid hole according to the applied grid potentials, which differs from conventional understanding/assumption. The VIT operations may be useful not only for the validation of ion beam optics codes but also for the fundamental and intuitive understanding of the Child Law Sheath theory.

Anomalous annealing of floating gate errors due to heavy ion irradiation

NASA Astrophysics Data System (ADS)

Yin, Yanan; Liu, Jie; Sun, Youmei; Hou, Mingdong; Liu, Tianqi; Ye, Bing; Ji, Qinggang; Luo, Jie; Zhao, Peixiong

2018-03-01

Using the heavy ions provided by the Heavy Ion Research Facility in Lanzhou (HIRFL), the annealing of heavy-ion induced floating gate (FG) errors in 34 nm and 25 nm NAND Flash memories has been studied. The single event upset (SEU) cross section of FG and the evolution of the errors after irradiation depending on the ion linear energy transfer (LET) values, data pattern and feature size of the device are presented. Different rates of annealing for different ion LET and different pattern are observed in 34 nm and 25 nm memories. The variation of the percentage of different error patterns in 34 nm and 25 nm memories with annealing time shows that the annealing of FG errors induced by heavy-ion in memories will mainly take place in the cells directly hit under low LET ion exposure and other cells affected by heavy ions when the ion LET is higher. The influence of Multiple Cell Upsets (MCUs) on the annealing of FG errors is analyzed. MCUs with high error multiplicity which account for the majority of the errors can induce a large percentage of annealed errors.

Observations and modeling of EMIC wave properties in the presence of multiple ion species as function of magnetic local time

NASA Astrophysics Data System (ADS)

Lee, Justin H.; Angelopoulos, Vassilis

2014-11-01

Electromagnetic ion cyclotron (EMIC) wave generation and propagation in Earth's magnetosphere depend on readily measurable hot (a few to tens of keV) plasma sheet ions, elusive plasmaspheric or ionospheric cold (sub-eV to a few eV) ions, and partially heated warm ions (tens to hundreds of eV). Previous work has assumed all low-energy ions are cold and not considered possible effects of warm ions. Using measurements by multiple Time History of Events and Macroscale Interactions during Substorms spacecraft, we analyze four typical EMIC wave events in the four magnetic local time sectors and consider the properties of both cold and warm ions supplied from previous statistical studies to interpret the wave observations using linear theory. As expected, we find that dusk EMIC waves grow due to the presence of drifting hot anisotropic protons and cold plasmaspheric ions with a dominant cold proton component. Near midnight, EMIC waves are less common because warm heavy ions that suppress wave growth are more abundant there. The waves can grow when cold, plume-like density enhancements are present, however. Dawn EMIC waves, known for their peculiar properties, are generated away from the equator and change polarization during propagation through the warm plasma cloak. Noon EMIC waves can also be generated nonlocally and their properties modified during propagation by a plasmaspheric plume combined with low-energy ions from solar and terrestrial sources. Accounting for multiple ion species, measured wave dispersion, and propagation characteristics can explain previously elusive EMIC wave properties and are therefore important for future studies of EMIC wave effects on energetic particle depletion.

Perspective on the Role of Negative Ions and Ion-Ion Plasmas in Heavy Ion Fusion Science, Magnetic Fusion Energy,and Related Fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grisham, L. R.; Kwan, J. W.

2008-08-01

Some years ago it was suggested that halogen negative ions could offer a feasible alternative path to positive ions as a heavy ion fusion driver beam which would not suffer degradation due to electron accumulation in the accelerator and beam transport system, and which could be converted to a neutral beam by photodetachment near the chamber entrance if desired. Since then, experiments have demonstrated that negative halogen beams can be extracted and accelerated away from the gas plume near the source with a surviving current density close to what could be achieved with a positive ion of similar mass, andmore » with comparable optical quality. In demonstrating the feasibility of halogen negative ions as heavy ion driver beams, ion - ion plasmas, an interesting and somewhat novel state of matter, were produced. These plasmas, produced near the extractor plane of the sources, appear, based upon many lines of experimental evidence, to consist of almost equal densities of positive and negative chlorine ions, with only a small component of free electrons. Serendipitously, the need to extract beams from this plasma for driver development provides a unique diagnostic tool to investigate the plasma, since each component - positive ions, negative ions, and electrons - can be extracted and measured separately. We discuss the relevance of these observations to understanding negative ion beam extraction from electronegative plasmas such as halogens, or the more familiar hydrogen of magnetic fusion ion sources. We suggest a concept which might improve negative hydrogen extraction by the addition of a halogen. The possibility and challenges of producing ion - ion plasmas with thin targets of halogens or, perhaps, salt, is briefly addressed.« less

Mass spectrometer with electron source for reducing space charge effects in sample beam

DOEpatents

Houk, Robert S.; Praphairaksit, Narong

2003-10-14

A mass spectrometer includes an ion source which generates a beam including positive ions, a sampling interface which extracts a portion of the beam from the ion source to form a sample beam that travels along a path and has an excess of positive ions over at least part of the path, thereby causing space charge effects to occur in the sample beam due to the excess of positive ions in the sample beam, an electron source which adds electrons to the sample beam to reduce space charge repulsion between the positive ions in the sample beam, thereby reducing the space charge effects in the sample beam and producing a sample beam having reduced space charge effects, and a mass analyzer which analyzes the sample beam having reduced space charge effects.

Ion Storage Tests with the High Performance Antimatter Trap (HiPAT)

NASA Technical Reports Server (NTRS)

Martin, James J.; Lewis, Raymond A.; Chakrabarti, Suman; Pearson, Boise; Schafer, Charles (Technical Monitor)

2002-01-01

The NASA/Marshall Space Flight Centers (NASA/MSFC) Propulsion Research Center (PRC) is evaluating an antiproton storage system, referred to as the High Performance Antiproton Trap (HiPAT). This interest stems from the sheer energy represented by matter/antimatter annihilation process with has an energy density approximately 10 order of magnitude above that of chemical propellants. In other terms, one gram of antiprotons contains the equivalent energy of approximately 23 space shuttle external tanks or ET's (each ET contains roughly 740,000 kgs of fuel and oxidizer). This incredible source of stored energy, if harnessed, would be an enabling technology for deep space mission where both spacecraft weight and propulsion performance are key to satisfying aggressive mission requirements. The HiPAT hardware consists of a 4 Tesla superconductor system, an ultra high vacuum test section (vacuum approaching 10(exp -12) torr), and a high voltage confinement electrode system (up to 20 kvolts operation). The current laboratory layout is illustrated. The HiPAT designed objectives included storage of up to 1 trillion antiprotons with corresponding lifetimes approaching 18 days. To date, testing has centered on the storage of positive hydrogen ions produced in situ by a stream of high-energy electrons that passes through the trapping region. However, due to space charge issues and electron beam compression as it passes through the HiPAT central field, current ion production is limited to less then 50,000 ions. Ion lifetime was determined by counting particle populations at the end of various storage time intervals. Particle detection was accomplished by destructively expelling the ions against a micro-channel plate located just outside the traps magnetic field. The effect of radio frequency (RF) stabilization on the lifetime of trapped particles was also examined. This technique, referred to as a rotating wall, made use of a segmented electrode located near the center of the trap on which various phases of a particular frequency were applied. Various experiments were performed illustrating the ability of an RF drive to both prolong and reduced the lifetimes of various ion species depending on the selected frequency. HiPAT is now being reconfigured for testing with an ion source that will provide both positive and negative hydrogen ions from an external source. This ion system shall provide higher fill capacity (order of million of ions per shot), stacking of multiple shots, and injection schemes typical of a realistic antiproton delivery system.

Measurements and effects of backstreaming ions produced at bremsstrahlung converter target in Dragon-I linear induction accelerator.

PubMed

Yu, Haijun; Zhu, Jun; Chen, Nan; Xie, Yutong; Jiang, Xiaoguo; Jian, Cheng

2010-04-01

Positive ions released from x-ray converter target impacted by electron beam of millimeter spot size can be trapped and accelerated in the incident beam's potential well. As the ions move upstream, the beam will be pinched first and then defocused at the target. Four Faraday cups are used to collect backstreaming ions produced at the bremsstrahlung converter target in Dragon-I linear induction accelerator (LIA). Experimental and theoretical results show that the backstreaming positive ions density and velocity are about 10(21)/m(3) and 2-3 mm/micros, respectively. The theoretical and experimental results of electron beam envelope with ions and without ions are also presented. The discussions show that the backstreaming positive ions will not affect the electron beam focusing and envelope radius in Dragon-I LIA.

Measurements and effects of backstreaming ions produced at bremsstrahlung converter target in Dragon-I linear induction accelerator

NASA Astrophysics Data System (ADS)

Yu, Haijun; Zhu, Jun; Chen, Nan; Xie, Yutong; Jiang, Xiaoguo; Jian, Cheng

2010-04-01

Positive ions released from x-ray converter target impacted by electron beam of millimeter spot size can be trapped and accelerated in the incident beam's potential well. As the ions move upstream, the beam will be pinched first and then defocused at the target. Four Faraday cups are used to collect backstreaming ions produced at the bremsstrahlung converter target in Dragon-I linear induction accelerator (LIA). Experimental and theoretical results show that the backstreaming positive ions density and velocity are about 1021/m3 and 2-3 mm/μs, respectively. The theoretical and experimental results of electron beam envelope with ions and without ions are also presented. The discussions show that the backstreaming positive ions will not affect the electron beam focusing and envelope radius in Dragon-I LIA.

Characterization of nucleosides and nucleobases in natural Cordyceps by HILIC-ESI/TOF/MS and HILIC-ESI/MS.

PubMed

Zhao, Heng-Qiang; Wang, Xiao; Li, Hong-Mei; Yang, Bin; Yang, Hong-Jun; Huang, Luqi

2013-08-15

A method combining hydrophilic interaction chromatography (HILIC) and electrospray ionization mass spectrometry (ESI-MS) was developed for the characterization and determination of natural Cordyceps. Separation was achieved on a Waters Xbridge Amide column with gradient elution. Identification of 15 target nucleosides and nucleobases was based on retention time, UV spectra and mass measurements of the protonated molecules ([M+H]⁺) and main fragment ions (ESI-TOF/MS). Eight non-target compounds were tentatively identified by ESI-TOF/MS. The 15 target compounds were quantified by HILIC-ESI-MS/MS using time-programmed selective ion monitoring or multiple reaction monitoring in positive-ion mode under optimized mass conditions. This technique showed good linearity, repeatability and recovery. This approach was also successfully implemented in the analysis of nucleosides and nucleobases in 12 batches of natural Cordyceps samples that were collected from different regions in China. The developed HILIC-ESI-MS method exhibited clear advantages in identifying and determining highly polar bioactive components in Cordyceps, as well as their quality control.

Structural distinction of diacyl-, alkylacyl, and alk-1-enylacyl glycerophosphocholines as [M - 15]⁻ ions by multiple-stage linear ion-trap mass spectrometry with electrospray ionization.

PubMed

Hsu, Fong-Fu; Lodhi, Irfan J; Turk, John; Semenkovich, Clay F

2014-08-01

We describe a linear ion-trap (LIT) multiple-stage (MS(n)) mass spectrometric approach towards differentiation of alkylacyl, alk-1-enylacyl- and diacyl-glycerophoscholines (PCs) as the [M - 15]⁻ ions desorbed by electrospray ionization (ESI) in the negative-ion mode. The MS⁴ mass spectra of the [M - 15 - R²'CH = CO]⁻ ions originated from the three PC subfamilies are readily distinguishable, resulting in unambiguous distinction of the lipid classes. This method is applied to two alkyl ether rich PC mixtures isolated from murine bone marrow neutrophils and kidney, respectively, to explore its utility in the characterization of complex PC mixture of biological origin, resulting in the realization of the detailed structures of the PC species, including various classes and many minor isobaric isomers.

Determination of ambroxol in human plasma using LC-MS/MS.

PubMed

Kim, Hohyun; Yoo, Jeong-Yeon; Han, Sang Beom; Lee, Hee Joo; Lee, Kyung Ryul

2003-06-01

A sensitive and selective liquid chromatographic method coupled with tandem mass spectrometry (LC-MS/MS) was developed for the quantification of ambroxol in human plasma. Domperidone was used as internal standard, with plasma samples extracted using diethyl ether under basic condition. A centrifuged upper layer was then evaporated and reconstituted with 200 microl methanol. The reconstituted samples were injected into a C(18) XTerra MS column (2.1 x 30 mm) with 3.5 microm particle size. The analytical column lasted for at least 600 injections. The mobile phase was composed of 20 mM ammonium acetate in 90% acetonitrile (pH 8.8), with flow rate at 250 microl/min. The mass spectrometer was operated in positive ion mode using turbo electrospray ionization. Nitrogen was used as the nebulizer, curtain, collision, and auxiliary gases. Using MS/MS with multiple reaction monitoring (MRM) mode, ambroxol was detected without severe interferences from plasma matrix. Ambroxol produced a protonated precursor ion ([M+H](+)) at m/z 379 and a corresponding product ion at m/z 264. And internal standard (domperidone) produced a protonated precursor ion ([M+H](+)) at m/z 426 and a corresponding product ion at m/z 174. Detection of ambroxol in human plasma was accurate and precise, with quantification limit at 0.2 ng/ml. This method has been successfully applied to a study of ambroxol in human specimens.

Axial energy spread measurements of an accelerated positive ion beam

NASA Astrophysics Data System (ADS)

Lee, Y.; Gough, R. A.; Kunkel, W. B.; Leung, K. N.; Perkins, L. T.; Pickard, D. S.; Sun, L.; Vujic, J.; Williams, M. D.; Wutte, D.; Mondelli, Alfred A.; Stengl, Gerhard

1997-01-01

A multicusp ion source has been designed for use in ion projection lithography. Longitudinal energy spreads of the extracted positive hydrogen ion beam have been studied using a retarding field energy analyzer. It has been found that the filament-discharge multicusp ion source can deliver a beam with an energy spread less than 3 eV which is required for the ALG-1000 machine. The multicusp ion source can also deliver the current required for the application.

Insufficient acetabular version increases blood metal ion levels after metal-on-metal hip resurfacing.

PubMed

Hart, Alister J; Skinner, John A; Henckel, Johann; Sampson, Barry; Gordon, Fabiana

2011-09-01

Many factors affect the blood metal ion levels after metal-on-metal (MOM) hip arthroplasty. The main surgically adjustable variable is the amount of coverage of the head provided by the cup which is a function of the inclination and version angles. However, most studies have used plain radiographs which have questionable precision and accuracy, particularly for version and large diameter metal heads; further, these studies do not simultaneously assess version and inclination. Thus the relationship between version and blood metal ions levels has not been resolved. We determined whether cup inclination and version influence blood metal ion levels while adjusting for age at assessment, gender, body mass index, horizontal femoral offset, head size, manufacturer hip type, and Oxford hip score. We prospectively followed 100 individuals (51 females, 49 males) with unilateral MOM hip resurfacing who underwent clinical assessment, CT scanning, and blood metal ion measurement. Multiple regression analysis was used to determine which variables were predictors of blood metal ion levels and to model the effect of these variables. Only cup inclination, version angles, and gender influenced blood cobalt or chromium levels. Cobalt and chromium levels positively correlated with inclination angle and negatively correlated with version angle. The effect of changes in version angle was less than for inclination angle. Based on our observations, we developed a formula to predict the effect of these parameters on metal ion levels. Our data suggest insufficient cup version can cause high blood metal ions after MOM hip arthroplasty. We were unable to show that excessive version caused high levels. Level II, prognostic study. See Guidelines for Authors for a complete description of levels of evidence.

Modulation and Functional Role of the Orientations of the N- and P-Domains of Cu+ -Transporting ATPase along the Ion Transport Cycle.

PubMed

Meng, Dan; Bruschweiler-Li, Lei; Zhang, Fengli; Brüschweiler, Rafael

2015-08-18

Ion transport of different P-type ATPases is regulated similarly through the interplay of multiple protein domains. In the presence of ATP, binding of a cation to the ion binding site in the transmembrane helices leads to the phosphorylation of the P-domain, allowing ion transfer across the membrane. The details of the mechanism, however, are not clear. Here, we report the modulation of the orientation between the N- and P-domains of Cu(+)-transporting ATPase along the ion transport cycle using high-resolution nuclear magnetic resonance spectroscopy in solution. On the basis of residual dipolar coupling measurements, it is found that the interdomain orientation (relative openness) of the N- and P-domains is distinctly modulated depending on the specific state of the N- and P-domains along the ion translocation cycle. The two domains' relative position in the apo state is semiopen, whereas it becomes closed upon binding of ATP to the N-domain. After phosphorylation of the P-domain and the release of ADP, the opening, however, becomes the widest among all the states. We reason such wide opening resulting from the departure of ADP prepares the N- and P-domains to accommodate the A-domain for interaction and, hence, promote ion transport and allow dephosphorylation of the P-domain. Such wide interdomain opening is abolished when an Asn to Asp mutation is introduced into the conserved DXXK motif located in the hinge region of the N- and P-domains of Cu(+)-ATPase, suggesting the indispensible role of the N- and P-interdomain orientation during ion transportation. Our results shed new light on the structural and mechanistic details of P-type ATPase function at large.

Cation binding to 15-TBA quadruplex DNA is a multiple-pathway cation-dependent process.

PubMed

Reshetnikov, Roman V; Sponer, Jiri; Rassokhina, Olga I; Kopylov, Alexei M; Tsvetkov, Philipp O; Makarov, Alexander A; Golovin, Andrey V

2011-12-01

A combination of explicit solvent molecular dynamics simulation (30 simulations reaching 4 µs in total), hybrid quantum mechanics/molecular mechanics approach and isothermal titration calorimetry was used to investigate the atomistic picture of ion binding to 15-mer thrombin-binding quadruplex DNA (G-DNA) aptamer. Binding of ions to G-DNA is complex multiple pathway process, which is strongly affected by the type of the cation. The individual ion-binding events are substantially modulated by the connecting loops of the aptamer, which play several roles. They stabilize the molecule during time periods when the bound ions are not present, they modulate the route of the ion into the stem and they also stabilize the internal ions by closing the gates through which the ions enter the quadruplex. Using our extensive simulations, we for the first time observed full spontaneous exchange of internal cation between quadruplex molecule and bulk solvent at atomistic resolution. The simulation suggests that expulsion of the internally bound ion is correlated with initial binding of the incoming ion. The incoming ion then readily replaces the bound ion while minimizing any destabilization of the solute molecule during the exchange. © The Author(s) 2011. Published by Oxford University Press.

Cation binding to 15-TBA quadruplex DNA is a multiple-pathway cation-dependent process

PubMed Central

Reshetnikov, Roman V.; Sponer, Jiri; Rassokhina, Olga I.; Kopylov, Alexei M.; Tsvetkov, Philipp O.; Makarov, Alexander A.; Golovin, Andrey V.

2011-01-01

A combination of explicit solvent molecular dynamics simulation (30 simulations reaching 4 µs in total), hybrid quantum mechanics/molecular mechanics approach and isothermal titration calorimetry was used to investigate the atomistic picture of ion binding to 15-mer thrombin-binding quadruplex DNA (G-DNA) aptamer. Binding of ions to G-DNA is complex multiple pathway process, which is strongly affected by the type of the cation. The individual ion-binding events are substantially modulated by the connecting loops of the aptamer, which play several roles. They stabilize the molecule during time periods when the bound ions are not present, they modulate the route of the ion into the stem and they also stabilize the internal ions by closing the gates through which the ions enter the quadruplex. Using our extensive simulations, we for the first time observed full spontaneous exchange of internal cation between quadruplex molecule and bulk solvent at atomistic resolution. The simulation suggests that expulsion of the internally bound ion is correlated with initial binding of the incoming ion. The incoming ion then readily replaces the bound ion while minimizing any destabilization of the solute molecule during the exchange. PMID:21893589

Ion Acceleration by Double Layers with Multi-Component Ion Species

NASA Astrophysics Data System (ADS)

Good, Timothy; Aguirre, Evan; Scime, Earl; West Virginia University Team

2017-10-01

Current-free double layers (CFDL) models have been proposed to explain observations of magnetic field-aligned ion acceleration in plasmas expanding into divergent magnetic field regions. More recently, experimental studies of the Bohm sheath criterion in multiple ion species plasma reveal an equilibration of Bohm speeds at the sheath-presheath boundary for a grounded plate in a multipole-confined filament discharge. We aim to test this ion velocity effect for CFDL acceleration. We report high resolution ion velocity distribution function (IVDF) measurements using laser induced fluorescence downstream of a CFDL in a helicon plasma. Combinations of argon-helium, argon-krypton, and argon-xenon gases are ionized and measurements of argon or xenon IVDFs are investigated to determine whether ion acceleration is enhanced (or diminished) by the presence of lighter (or heavier) ions in the mix. We find that the predominant effect is a reduction of ion acceleration consistent with increased drag arising from increased gas pressure under all conditions, including constant total gas pressure, equal plasma densities of different ions, and very different plasma densities of different ions. These results suggest that the physics responsible for acceleration of multiple ion species in simple sheaths is not responsible for the ion acceleration observed in these expanding plasmas. Department of Physics, Gettysburg College.

In silico assessment of the conduction mechanism of the Ryanodine Receptor 1 reveals previously unknown exit pathways.

PubMed

Heinz, Leonard P; Kopec, Wojciech; de Groot, Bert L; Fink, Rainer H A

2018-05-02

The ryanodine receptor 1 is a large calcium ion channel found in mammalian skeletal muscle. The ion channel gained a lot of attention recently, after multiple independent authors published near-atomic cryo electron microscopy data. Taking advantage of the unprecedented quality of structural data, we performed molecular dynamics simulations on the entire ion channel as well as on a reduced model. We calculated potentials of mean force for Ba 2+ , Ca 2+ , Mg 2+ , K + , Na + and Cl - ions using umbrella sampling to identify the key residues involved in ion permeation. We found two main binding sites for the cations, whereas the channel is strongly repulsive for chloride ions. Furthermore, the data is consistent with the model that the receptor achieves its ion selectivity by over-affinity for divalent cations in a calcium-block-like fashion. We reproduced the experimental conductance for potassium ions in permeation simulations with applied voltage. The analysis of the permeation paths shows that ions exit the pore via multiple pathways, which we suggest to be related to the experimental observation of different subconducting states.

Consistency between real and synthetic fast-ion measurements at ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Rasmussen, J.; Nielsen, S. K.; Stejner, M.; Geiger, B.; Salewski, M.; Jacobsen, A. S.; Korsholm, S. B.; Leipold, F.; Michelsen, P. K.; Moseev, D.; Schubert, M.; Stober, J.; Tardini, G.; Wagner, D.; The ASDEX Upgrade Team

2015-07-01

Internally consistent characterization of the properties of the fast-ion distribution from multiple diagnostics is a prerequisite for obtaining a full understanding of fast-ion behavior in tokamak plasmas. Here we benchmark several absolutely-calibrated core fast-ion diagnostics at ASDEX Upgrade by comparing fast-ion measurements from collective Thomson scattering, fast-ion {{\\text{D}}α} spectroscopy, and neutron rate detectors with numerical predictions from the TRANSP/NUBEAM transport code. We also study the sensitivity of the theoretical predictions to uncertainties in the plasma kinetic profiles. We find that theory and measurements generally agree within these uncertainties for all three diagnostics during heating phases with either one or two neutral beam injection sources. This suggests that the measurements can be described by the same model assuming classical slowing down of fast ions. Since the three diagnostics in the adopted configurations probe partially overlapping regions in fast-ion velocity space, this is also consistent with good internal agreement among the measurements themselves. Hence, our results support the feasibility of combining multiple diagnostics at ASDEX Upgrade to reconstruct the fast-ion distribution function in 2D velocity space.

Label-free protein quantification using LC-coupled ion trap or FT mass spectrometry: Reproducibility, linearity, and application with complex proteomes.

PubMed

Wang, Guanghui; Wu, Wells W; Zeng, Weihua; Chou, Chung-Lin; Shen, Rong-Fong

2006-05-01

A critical step in protein biomarker discovery is the ability to contrast proteomes, a process referred generally as quantitative proteomics. While stable-isotope labeling (e.g., ICAT, 18O- or 15N-labeling, or AQUA) remains the core technology used in mass spectrometry-based proteomic quantification, increasing efforts have been directed to the label-free approach that relies on direct comparison of peptide peak areas between LC-MS runs. This latter approach is attractive to investigators for its simplicity as well as cost effectiveness. In the present study, the reproducibility and linearity of using a label-free approach to highly complex proteomes were evaluated. Various amounts of proteins from different proteomes were subjected to repeated LC-MS analyses using an ion trap or Fourier transform mass spectrometer. Highly reproducible data were obtained between replicated runs, as evidenced by nearly ideal Pearson's correlation coefficients (for ion's peak areas or retention time) and average peak area ratios. In general, more than 50% and nearly 90% of the peptide ion ratios deviated less than 10% and 20%, respectively, from the average in duplicate runs. In addition, the multiplicity ratios of the amounts of proteins used correlated nicely with the observed averaged ratios of peak areas calculated from detected peptides. Furthermore, the removal of abundant proteins from the samples led to an improvement in reproducibility and linearity. A computer program has been written to automate the processing of data sets from experiments with groups of multiple samples for statistical analysis. Algorithms for outlier-resistant mean estimation and for adjusting statistical significance threshold in multiplicity of testing were incorporated to minimize the rate of false positives. The program was applied to quantify changes in proteomes of parental and p53-deficient HCT-116 human cells and found to yield reproducible results. Overall, this study demonstrates an alternative approach that allows global quantification of differentially expressed proteins in complex proteomes. The utility of this method to biomarker discovery is likely to synergize with future improvements in the detecting sensitivity of mass spectrometers.

Photosensitivity enhancement of PLZT ceramics by positive ion implantation

DOEpatents

Peercy, P.S.; Land, C.E.

1980-06-13

The photosensitivity of lead lanthanum zirconate titanate (PLZT) ceramic material used in high resolution, high contrast, and non-volatile photoferroelectric image storage and display devices is enhanced significantly by positive ion implantation of the PLZT near its surface. Ions that are implanted include H/sup +/, He/sup +/, Ar/sup +/, and a preferred co-implant of Ar/sup +/ and Ne/sup +/. The positive ion implantation advantageously serves to shift the band gap energy threshold of the PLZT material from near-uv light to visible blue light. As a result, photosensitivity enhancement is such that the positive ion implanted PLZT plate is sensitive even to sunlight and conventional room lighting, such as fluorescent and incandescent light sources. The method disclosed includes exposing the PLZT plate to these positive ions of sufficient density and with sufficient energy to provide an image. The PLZT material may have a lanthanum content ranging from 5 to 10%; a lead zirconate content ranging from 62 to 70 mole %; and a lead titanate content ranging from 38 to 30%. The region of ion implantation is in a range from 0.1 to 2 microns below the surface of the PLZT plate. Density of ions is in the range from 1 x 10/sup 12/ to 1 x 10/sup 17/ ions/cm/sup 2/ and having an energy in the range from 100 to 500 keV.

Biomimetic heterogeneous multiple ion channels: a honeycomb structure composite film generated by breath figures

NASA Astrophysics Data System (ADS)

Han, Keyu; Heng, Liping; Wen, Liping; Jiang, Lei

2016-06-01

We design a novel type of artificial multiple nanochannel system with remarkable ion rectification behavior via a facile breath figure (BF) method. Notably, even though the charge polarity in the channel wall reverses under different pH values, this nanofluidic device displays the same ionic rectification direction. Compared with traditional nanochannels, this composite multiple ion channel device can be more easily obtained and has directional ionic rectification advantages, which can be applied in many fields.We design a novel type of artificial multiple nanochannel system with remarkable ion rectification behavior via a facile breath figure (BF) method. Notably, even though the charge polarity in the channel wall reverses under different pH values, this nanofluidic device displays the same ionic rectification direction. Compared with traditional nanochannels, this composite multiple ion channel device can be more easily obtained and has directional ionic rectification advantages, which can be applied in many fields. Electronic supplementary information (ESI) available: Pore size distribution histograms of the AAO substrates; SEM images of the side view of pure AAO membranes and top view of the flat PI/AAO composite film; the current-time curves of the flat composite film; the current-voltage characteristics curves of pure AAO nanochannels with different mean pore diameters; CA of the two surfaces of the composite PI/AAO film, the structural formula of the polymer polyimide resin (PI), and solid surface zeta potential. See DOI: 10.1039/c6nr02506d

High brightness--multiple beamlets source for patterned X-ray production

DOEpatents

Leung, Ka-Ngo [Hercules, CA; Ji, Qing [Albany, CA; Barletta, William A [Oakland, CA; Jiang, Ximan [El Cerrito, CA; Ji, Lili [Albany, CA

2009-10-27

Techniques for controllably directing beamlets to a target substrate are disclosed. The beamlets may be either positive ions or electrons. It has been shown that beamlets may be produced with a diameter of 1 .mu.m, with inter-aperture spacings of 12 .mu.m. An array of such beamlets, may be used for maskless lithography. By step-wise movement of the beamlets relative to the target substrate, individual devices may be directly e-beam written. Ion beams may be directly written as well. Due to the high brightness of the beamlets from extraction from a multicusp source, exposure times for lithographic exposure are thought to be minimized. Alternatively, the beamlets may be electrons striking a high Z material for X-ray production, thereafter collimated to provide patterned X-ray exposures such as those used in CAT scans. Such a device may be used for remote detection of explosives.

Fracto-emission from single fibres of Kevlar

NASA Technical Reports Server (NTRS)

Dickinson, J. T.; Jahan-Latibari, A.; Jensen, L. C.

1985-01-01

Fracto-emission (FE) is the emission of particles (e.g. electrons, ions and photons) during and following fracture. In this paper, we present data on electron emission (EE) and positive ion emission (PIE) from the tensile fracture of Kevlar single fibers. The fibers were initially fractured in pure tension, where a stranded form of fracture was observed, often with multiple peaks spread over several hundred microseconds. The loading condition was then changed by stretching and breaking the fibers over a dull metal edge. With this change in the loading, different forms of fracture were observed, each with distinctive forms of emission curves. When fracture was accompanied by extensive fibril formation, total emission was high and both EE and PIE decay times were long relative to fractures in which little fibril formation occurred. The results of this study suggest that FE has some applicability as a tool for the detection of fracture mechanisms of single fibers.

Analysis of the saturation phenomena of the neutralization rate of positively charged 218Po in water vapor.

PubMed

Tan, Yanliang; Xiao, Detao; Shan, Jian; Zhou, Qingzhi; Qu, Jingnian

2014-09-01

Generally, 88% of the freshly generated 218Po ions decayed from 222Rn are positively charged. These positive ions become neutralized by recombination with negative ions, and the main source of the negative ions is the OH- ions formed by radiolysis of water vapor. However, the neutralization rate of positively charged 218Po versus the square root of the concentration of H2O will be a constant when the concentration of H2O is sufficiently high. Since the electron affinity of the hydroxyl radical formed by water vapor is high, the authors propose that the hydroxyl radical can grab an electron to become OH-. Because the average period of collision with other positively charged ions and the average life of the OH- are much longer than those of the electron, the average concentration of negative ions will grow when the water vapor concentration increases. The authors obtained a model to describe the growth of OH- ions. From this model, it was found that the maximum value of the OH- ion concentration is limited by the square root of the radon concentration. If the radon concentration is invariant, the OH- ion concentration should be approximately a constant when the water vapor concentration is higher than a certain value. The phenomenon that the neutralization rate of positively charged 218Po versus the square root of the water vapor concentration will be saturated when the water vapor concentration is sufficiently high can be explained by this mechanism. This mechanism can be used also to explain the phenomenon that the detection efficiency of a radon monitor based on the electrostatic collection method seems to be constant when the water vapor concentration is high.

Adjustable ECR Ion Source Control System: Ion Source Hydrogen Positive Project

NASA Astrophysics Data System (ADS)

Arredondo, I.; Eguiraun, M.; Jugo, J.; Piso, D.; del Campo, M.; Poggi, T.; Varnasseri, S.; Feuchtwanger, J.; Bilbao, J.; Gonzalez, X.; Harper, G.; Muguira, L.; Miracoli, R.; Corres, J.; Belver, D.; Echevarria, P.; Garmendia, N.; Gonzalez, P.; Etxebarria, V.

2015-06-01

ISHP (Ion Source Hydrogen Positive) project consists of a highly versatile ECR type ion source. It has been built for several purposes, on the one hand, to serve as a workbench to test accelerator related technologies and validate in-house made developments, at the first stages. On the other hand, to design an ion source valid as the first step in an actual LINAC. Since this paper is focused on the control system of ISHP, besides the ion source, all the hardware and its control architecture is presented. Nowadays the ion source is able to generate a pulse of positive ions of Hydrogen from 2 μs to a few ms range with a repetition rate ranging from 1 Hz to 50 Hz with a maximum of 45 mA of current. Furthermore, the first experiments with White Rabbit (WR) synchronization system are presented.

Singularity and Bohm criterion in hot positive ion species in the electronegative ion sources

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aslaninejad, Morteza; Yasserian, Kiomars

2016-05-15

The structure of the discharge for a magnetized electronegative ion source with two species of positive ions is investigated. The thermal motion of hot positive ions and the singularities involved with it are taken into account. By analytical solution of the neutral region, the location of the singular point and also the values of the plasma parameter such as electric potential and ion density at the singular point are obtained. A generalized Bohm criterion is recovered and discussed. In addition, for the non-neutral solution, the numerical method is used. In contrast with cold ion plasma, qualitative changes are observed. Themore » parameter space region within which oscillations in the density and potential can be observed has been scanned and discussed. The space charge behavior in the vicinity of edge of the ion sources has also been discussed in detail.« less

Investigations of negative and positive cesium ion species

NASA Technical Reports Server (NTRS)

Chanin, L. M.

1978-01-01

A direct test is provided of the hypothesis of negative ion creation at the anode or collector of a diode operating under conditions simulating a cesium thermionic converter. The experimental technique involves using direct ion sampling through the collector electrode with mass analysis using a quadrupole mass analyzer. Similar measurements are undertaken on positive ions extracted through the emitter electrode. Measurements were made on a variety of gases including pure cesium, helium-cesium mixtures and cesium-hydrogen as well as cesium-xenon mixtures. The gas additive was used primarily to aid in understanding the negative ion formation processes. Measurements were conducted using emitter (cathode) temperatures up to about 1000 F. The major negative ion identified through the collector was Cs(-) with minor negative ion peaks tentatively identified as H(-), H2(-), H3(-), He(-) and a mass 66. Positive ions detected were believed to be Cs(+), Cs2(+) and Cs3(+).

Endogenous channels in HEK cells and potential roles in HCN ionic current measurements.

PubMed

Varghese, Anthony; Tenbroek, Erica M; Coles, James; Sigg, Daniel C

2006-01-01

A transformed line of human embryonic kidney epithelial cells (HEK 293) is commonly used as an expression system for exogenous ion channel genes. Previously, it has been shown that these cells contain mRNAs for a variety of ion channels. Expression of some of these genes has been confirmed at the protein level. Patch-clamp electrophysiology experiments confirm the presence of multiple ion channels and molecular data agree with pharmacological profiles of identified channels. In this work, we show that endogenous voltage-gated potassium channels in HEK cells are a significant source of outward current at positive potentials. We show that both non-transfected HEK cells and HEK cells transfected with hyperpolarization-activated cyclic-nucleotide gated (HCN) channels have a significant amount of voltage-gated potassium (K(V)) current when certain tail current voltage-clamp protocols are used to assay HCN current activation. Specifically, tail current protocols that use a depolarized holding potential of -40 mV followed by hyperpolarizing pulses (-80 to -140 mV) and then a tail pulse potential of +20 mV indicate K(V) channels undergo closed-state inactivation at the more depolarized holding potential of -40 mV, followed by recovery from inactivation (but no activation) at hyperpolarizing potentials and high amount of activation at the positive tail potential. Our results indicate that pulse protocols with positive tail pulses are inaccurate assays for HCN current in certain HEK cells. Surprisingly, HEK-293 cells were found to contain mRNA for HCN2 and HCN3 although we have not detected a significant and consistent endogenous I(f)-like current in these cells.

Simultaneous determination of carboprost methylate and its active metabolite carboprost in dog plasma by liquid chromatography-tandem mass spectrometry with positive/negative ion-switching electrospray ionization and its application to a pharmacokinetic study.

PubMed

Yin, Lei; Meng, Xiangjun; Zhou, Xiaotong; Zhang, Tinglan; Sun, Heping; Yang, Zhichao; Yang, Bo; Xiao, Ning; Fawcett, J Paul; Yang, Yan; Gu, Jingkai

2015-08-15

A liquid chromatography-tandem mass spectrometric (LC-MS/MS) method using positive/negative electrospray ionization (ESI) switching for the simultaneous quantitation of carboprost methylate and carboprost in dog plasma has been developed and validated. After screening, the esterase inhibitor, dichlorvos was added to the whole blood at a ratio of 1:99 (v/v) to stabilize carboprost methylate during blood collection, sample storage and LLE. Indomethacin was added to plasma to inhibit prostaglandins synthesis after sampling. After liquid-liquid extraction of 500μL plasma with ethyl ether-dichloromethane (75:25, v/v), analytes and internal standard (IS), alprostadil-d4, were chromatographed on a CAPCELL PAK Phenyl column (150×2.0mm, 5μm) using acetonitrile-5mM ammonium acetate as mobile phase. Carboprost methylate was detected by positive ion electrospray ionization followed by multiple reaction monitoring (MRM) of the transition at m/z 400.5→329.3; the carboprost and IS were detected by negative ion electrospray ionization followed by MRM of the transitions at m/z 367.2→323.2, and 357.1→321.2, respectively. The method was linear for both analytes in the concentration range 0.05-30ng/mL with intra- and inter-day precisions (as relative standard deviation) of ≤6.75% and accuracy (as relative error) of ≤7.21% and limit of detection (LOD) values were 10 and 20pg/mL, respectively. The method was successfully applied to a pharmacokinetic study of the analytes in beagle dogs after intravaginal administration of a suppository containing 0.5mg carboprost methylate. Copyright © 2015 Elsevier B.V. All rights reserved.

Use of copper-silver ionization for the control of legionellae in alkaline environments at health care facilities.

PubMed

Dziewulski, David M; Ingles, Erin; Codru, Neculai; Strepelis, John; Schoonmaker-Bopp, Dianna

2015-09-01

There are multiple treatment options for the control of legionellae in premise hot water systems. Water chemistry plays a role in the efficacy of these treatments and should be considered when selecting a treatment. This study demonstrated the efficacy of copper-silver ionization (CSI) under alkaline water conditions in 2 health care facilities. Monitoring for copper (Cu) and silver (Ag) ions was performed, and the corresponding percentage of positive Legionella cultures was monitored. Low Legionella colony forming units (CFU), with a mean <10 CFU/100 mL, and ≤30% positive culture for each sampling period, along with no recurrent disease, were considered indicative of control. CSI treatment was shown to reduce both the number of CFU found and the percentage of samples found to be culture positive. After treatment was established, culture positivity was, for example, reduced from 70% (>10(3) CFU/100 mL) to consistently <30% (38 CFU/100 mL). Control of legionellae in premise water systems may be a complex process requiring long-term assessments for adequate control. This work found that CSI could be successful in controlling Legionella under alkaline water conditions, and the evidence suggests that Ag ions are responsible for the control of Legionella pneumophila 1, L pneumophila 6, and L anisa. Copyright © 2015 Association for Professionals in Infection Control and Epidemiology, Inc. Published by Elsevier Inc. All rights reserved.

Detection of reactive metabolites using isotope-labeled glutathione trapping and simultaneous neutral loss and precursor ion scanning with ultra-high-pressure liquid chromatography triple quadruple mass spectrometry.

PubMed

Huang, Ke; Huang, Lingyi; van Breemen, Richard B

2015-04-07

Metabolic activation of drugs to electrophilic species is responsible for over 60% of black box warnings and drug withdrawals from the market place in the United States. Reactive metabolite trapping using glutathione (GSH) and analysis using high-performance liquid chromatography-tandem mass spectrometry (HPLC-MS/MS) or HPLC with high resolution mass spectrometry (mass defect filtering) have enabled screening for metabolic activation to become routine during drug development. However, current MS-based approaches cannot detect all GSH conjugates present in complex mixtures, especially those present in extracts of botanical dietary supplements. To overcome these limitations, a fast triple quadrupole mass spectrometer-based approach was developed that can detect positively and negatively charged GSH conjugates in a single analysis without the need for advanced knowledge of the elemental compositions of potential conjugates and while avoiding false positives. This approach utilized UHPLC instead of HPLC to shorten separation time and enhance sensitivity, incorporated stable-isotope labeled GSH to avoid false positives, and used fast polarity switching electrospray MS/MS to detect GSH conjugates that form positive and/or negative ions. The general new method was then used to test the licorice dietary supplement Glycyrrhiza glabra, which was found to form multiple GSH conjugates upon metabolic activation. Among the GSH conjugates found in the licorice assay were conjugates with isoliquiritigenin and glabridin, which is an irreversible inhibitor of cytochrome P450 enzymes.

Formation of multiple energy dispersion of H+, He+, and O+ ions in the inner magnetosphere in response to interplanetary shock

NASA Astrophysics Data System (ADS)

Tsuji, H.; Ebihara, Y.; Tanaka, T.

2017-04-01

An interplanetary (IP) shock has a large impact on magnetospheric ions. Satellite observations have shown that soon after arrival of the IP shock, overall intensity of the ions rapidly increases and multiple energy dispersion appears in an energy-time spectrogram of the ions. In order to understand the response of the magnetospheric ions to IP shock, we have performed test particle simulation under the electric and magnetic fields provided by the global magnetohydrodynamic simulation. We reconstructed the differential flux of H+, He+, and O+ ions at (7, 0, 0) Re in GSM coordinates by means of the semi-Lagrangian (phase space mapping) method. Simulation results show that the ions respond to the IP shock in two different ways. First, overall intensity of the flux gradually increases at all pitch angles. As the compressional wave propagates tailward, the magnetic field increases, which accelerates the ions due to the gyrobetatron. Second, multiple energy-time dispersion appears in the reconstructed spectrograms of the ion flux. The energy-time dispersion is caused by the ion moving toward mirror point together with tailward propagating compressional wave at off-equator. The ions are primarily accelerated by the drift betatron under the strong electric field looking dawnward. The dispersion is absent in the spectrogram of equatorially mirroring ions. The dispersion appears at higher energy for heavier ions. These features are consistent with the satellite observations. Because the acceleration depends on bounce phase, the bounce-averaged approximation is probably invalid for the ions during the interval of geomagnetic sudden commencement.