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At least 325 records · Page 18Linked to original sources
PubMed2003

Ion-soot interaction: a possible mechanism of ion removal in aircraft plume.

The phenomenon of the ion-soot interaction in the aircraft plume at the ground conditions is investigated. The ion-soot attachment coefficients, taking into account the polarization of the soot particles in the ion electric field, are calculated. It is shown that the ion-soot attachment may play the important role in the evolution of the ion concentrations in the plume. Comparison of the model results with the ground-based measurements for the ion depletion along the plume demonstrates that the concentration of the positive and negative ions at the nozzle exit for these observations is close to 1.2 x 10(8) cm(-3).

Air Movements↗
PubMed2004

Systematic comparison of a two-dimensional ion trap and a three-dimensional ion trap mass spectrometer in proteomics.

The utility and advantages of the recently introduced two-dimensional quadrupole ion trap mass spectrometer in proteomics over the traditional three-dimensional ion trap mass spectrometer have not been systematically characterized. Here we rigorously compared the performance of these two platforms by using over 100,000 tandem mass spectra acquired with identical complex peptide mixtures and acquisition parameters. Specifically we compared four factors that are critical for a successful proteomic study: 1) the number of proteins identified, 2) sequence coverage or the number of peptides identified for every protein, 3) the data base matching SEQUEST X(corr) and S(p) score, and 4) the quality of the fragment ion series of peptides. We found a 4-6-fold increase in the number of peptides and proteins identified on the two-dimensional ion trap mass spectrometer as a direct result of improvement in all the other parameters examined. Interestingly more than 70% of the doubly and triply charged peptides, but not the singly charged peptides, showed better quality of fragmentation spectra on the two-dimensional ion trap. These results highlight specific advantages of the two-dimensional ion trap over the conventional three-dimensional ion traps for protein identification in proteomic experiments.

Computational Biology↗
PubMed1994

Structural analysis of underivatized and derivatized aminophospholipids and phosphatidic acid by positive ion liquid secondary ion and collisionally induced dissociation tandem mass spectrometry.

This paper describes an approach for structurally analyzing aminophospholipids, including glycerophosphatidylethanolamine, glycerophosphatidylserine and their lyso analogues, and glycerophosphatidic acid by positive-ion liquid secondary-ion and four-sector tandem mass spectrometry. Polar head groups and the composition and position of the fatty acid chains in aminophospholipid species as well as diacyl and monoacyl phosphatidylethanolamine and their plasmalogen species can be characterized by collisionally induced dissociation of [M+H]+ ions of underivatized molecular species. Tandem mass spectrometry of [M+Na]+ and [M + 2Na-H]+ ions of 9-fluorenylmethyloxycarbonyl-derivatized glycerophosphatidylethanolamine and glycerophosphatidylserine induces fragmentation processes, but product ions are generally less structurally informative. Collisionally induced dissociation of [M + 2Na-H]+ ions of the molecular species of glycerophosphatidic acid not only yields information on the composition and position of fatty acid chains, but also allows the double bond location to be identified. This common positive-ion method is particularly effective in characterizing the molecular species of natural ethanolamine glycerophospholipids because of the advantage of a low detection limit. This approach also represents a useful alternative for the analysis of the molecular species from natural aminophospholipids by tandem mass spectrometry.

Amines↗
PubMed1999

Bis[(benzo-15-crown-5)-15-yl methyl] pimelate forms ion channels in planar lipid bilayer: a novel model ion channel.

Some crown ethers translocate cations across the liposomal membrane either by a carrier mechanism or by forming ion channels. We report formation of ion channels in lipid bilayer membranes by bis[(benzo-15-crown-5)-15-yl methyl] pimelate, a crown ether known to form ion inclusion complexes with alkali metal cations. The channels have characteristic long openings lasting several seconds and a low conductance (4 pS in 500 mM KCl and 2.5 pS in 500 mM NaCl). A model of the crown ether channel formed by stacking of four monomers is proposed. A large database of structural information on crown ethers and their ion inclusion complexes as well as large family of crown ethers with a variety of substitutions in the ring are commercially available. Thus the crown ether channel is an attractive model system to study the role of various chemical moieties in ion conduction which may provide deeper insight into understanding the mechanism(s) of selectivity, ion transport, etc. in biological ion channels.

Cations, Monovalent↗
PubMed2001

The integrating ion imager: a device for determining heavy ion doses during irradiations.

We have designed and built an integrating ion imaging system (I3) that records the spatial distribution of the dose of heavy ions incident on samples irradiated at the radiobiology beamline of the Alternating Gradient Synchrotron at Brookhaven National Laboratory. The images of dose are integrated over the duration of the exposure. Unlike the images formed on X-ray film, these images are linear with the incident dose. Heavy ions are incident on a phosphor that is located just behind the sample position. Visible light emitted from the phosphor is collected by a lens and focused onto a scientific grade charge coupled device (CCD) cooled to about -45 degrees C. The phosphor and CCD camera are integral parts of a modular sample holder designed for irradiating molecular samples, which is easily mounted on the sample platform of the beamline. The imager can be adapted to other types of samples. The present CCD image is digitized to 14 bits (16,384 intensity levels), but the dynamic range is extended by adjusting the aperture of the CCD camera lens. Digital images from the CCD are routinely transferred over the BNL local area network for archival storage on a UNIX server, from which they can be opened from any authorized computer with access to the Internet. Images obtained with no sample in place record the dose at all points on the target field. When a sample is in place, an image of the sample appears providing its exact location with respect to fiducial marks recorded for all images. Areas surrounding the image of the sample are used in comparison with companion no-sample images to get exact doses over the sample. The contrast mechanism responsible for image formation is the shift along the Bragg curve resulting from loss of energy of the ions as they pass through the sample--not from a change in ion flux reaching the phosphor. The sharpness of the images formed with the DNA samples we have recorded indicates that neither scattering of the incident heavy ions or the generation of secondary ions contribute significantly.

Elementary Particles↗
PubMed1999

Simulation of ion trajectories in a quadrupole ion trap: a comparison of three simulation programs

An attempt has been made to compare the performance, design and operation of three simulators, ISIS, ITSIM and SIMION-3D, when applied to the calculation of ion trajectories in a quadrupole ion trap. For the simulation of the trajectory of a single ion in a collision-free system, the calculated spatial trajectory components, kinetic energies and secular frequencies from the three simulators were virtually identical. It is concluded that, despite the various approaches to electrode design, calculation of fields, integration methods and ion generation tactics, there is a remarkable degree of consistency among the products of the simulators when dealing with collision-free conditions. The results of the ion injection simulations under collisional conditions were indicative of the complexity that can be introduced into the simulations with little effort. Random effects such as collisions of ions with He buffer gas and accumulated calculation errors together with the different collision model settings and the different approaches to field calculation are thought to have contributed to the somewhat minor differences in trapping efficiency. SIMION is the simulator of choice for the simulation of ion trajectories in hybrid instruments and in custom-designed assemblies of electrodes; and ITSIM would appear to be the best choice on the basis of computational speed for running multiparticle simulations and user friendliness. Both ISIS and ITSIM are adept at providing detailed information of collision events. Copyright 1999 John Wiley & Sons, Ltd.

Journal Article↗
PubMed2000

Theoretical and numerical analysis of the behavior of ions injected into a quadrupole ion trap mass spectrometer

A numerical simulation method has been developed for the analysis of trapping ions injected into an ion trap mass spectrometer. This method was applied to clarify the effects of the following parameters on trapping efficiencies: (1) initial phase of the radio frequency (RF) drive voltage, (2) ion injection energy, and (3) RF peak voltage while injecting ions. The following conclusions were obtained by theoretical and simulation approaches. 1. The second and third dominant oscillations contribute significantly to the trapping mechanism of the injected ions, even for low q values. 2. A formula relating the operating parameters, which gives the maximum trapping efficiency, is derived. 3. Based on the above-mentioned formula, an advanced injection method is proposed, in which the RF peak voltage is decreased while injecting ions. The ability of this method to solve the problem of unequal sensitivity among different ion species is indicated by numerical simulation. Copyright 2000 John Wiley & Sons, Ltd.

Journal Article↗
PubMed2000

Sodium ion attachment reactions in an ion trap mass spectrometer

The capabilities of ion traps to perform attachment reactions with alkali cations using classical scanning sequences have been exploited here with an ion trap mass spectrometer equipped with an external ion source to generate the reagent Na(+) ions. Kinetic studies have shown that, as expected, the attachment efficiency is very high, near-collision efficiency, and illustrate how the present method is particularly well suited for ion trap mass spectrometers. The large adaptability of the experimental conditions suggests that a wide range of organic molecules, characterized by a large alkali ion affinity, could be readily detected even at low levels. Applications of sodium ion attachment reactions are illustrated by the detection and characterization of explosives and some of their correlated pyrolytic degradation products. Detection -limits for phthalate compounds are shown to reach the low ng range of injected samples, without any noticeable difficulties in the full scan mode of acquiring mass spectra. Copyright 2000 John Wiley & Sons, Ltd.

Journal Article↗
PubMed2005

7Li, 31P, and 1H pulsed gradient spin-echo (PGSE) diffusion NMR spectroscopy and ion pairing: on the temperature dependence of the ion pairing in Li(CPh3), fluorenyllithium, and Li[N(SiMe3)2] amongst other salts.

7Li, 31P, and 1H variable-temperature pulsed gradient spin-echo (PGSE) diffusion methods have been used to study ion pairing and aggregation states for a range of lithium salts such as lithium halides, lithium carbanions, and a lithium amide in THF solutions. For trityllithium (2) and fluorenyllithium (9), it is shown that ion pairing is favored at 299 K but the ions are well separated at 155 K. For 2-lithio-1,3-dithiane (13) and lithium hexamethyldisilazane (LiHMDS 16), low-temperature data show that the ions remain together. For the dithio anion 13, a mononuclear species has been established, whereas for the lithium amide 16, the PGSE results allow two different aggregation states to be readily recognized. For the lithium halides LiX (X = Br, Cl, I) in THF, the 7Li PGSE data show that all three salts can be described as well-separated ions at ambient temperature. The solid state structure of trityllithium (2) is described and reveals a solvent-separated ion pair formed by a [Li(thf)4]+ ion and a bare triphenylmethide anion.

Journal Article↗
PubMed2006

Effect of alkali metal coordination on gas-phase chemistry of the diphosphate ion: the MH(2)P(2)O(7) (-) ions.

Systematic experimental and theoretical studies on anionic phosphate species in the gas phase are almost nonexistent, even though they could provide a benchmark for enhanced comprehension of their liquid-phase chemical behavior. Gaseous MH(2)P(2)O(7) (-) ions (M=Li, Na, K, Rb, Cs), obtained from electrospray ionization of solutions containing H(4)P(2)O(7) and MOH or M salts as a source of M(+) ions were structurally assayed by collisionally activated dissociation (CAD) mass spectrometry and theoretical calculations at the B3LYP/6-31+G* level of theory. The joint application of mass spectrometric techniques and theoretical methods allowed the MH(2)P(2)O(7) (-) ions to be identified as having a structure in which the linear diphosphate anion is coordinated to the M(+) ion (I) and provides information on gas-phase isomerization processes in the [PO(3)...MH(2)PO(4)](-) clusters II and the [P(2)O(6)...M...H(2)O](-) clusters IV. Studies of gas-phase reactivity by Fourier transform ion cyclotron resonance (FTICR) and triple quadrupole (TQ) mass spectrometry revealed that the MH(2)P(2)O(7) (-) ions react with selected nucleophiles by clustering, proton transfer and addition-elimination mechanisms. The influence of the coordination of alkali metal ions on the chemical behavior of pyrophosphate is discussed.

Journal Article↗
PubMed2007

Heavy-metal-ion capture, ion-exchange, and exceptional acid stability of the open-framework chalcogenide (NH(4))(4)In(12)Se(20).

The hydrothermal synthesis of the purely inorganic open-framework indium selenide (NH(4))(4)In(12)Se(20) (1) is reported. Compound 1 exhibits a unique three-dimensional open-framework structure. The framework of 1 shows an unusual, for a chalcogenide compound, rigidity arising from the unprecedented connection mode of its building blocks. Compound 1 possesses ion exchange capacity for Cs(+), Rb(+), NH(4) (+), but it has selectivity against Na(+) and Li(+). It also showed exceptional stability in relatively concentrated hydrochloric acid. Ion exchange of 1 with hydrochloric water solutions can produce its solid acid analogue H(2)(NH(4))(2)In(12)Se(20). The maximum cation-exchange capacity of 1 was found equal to two equivalents per mol, which is consistent with an exchange mechanism taking place in the 1D-channels formed by the largest cavities. In addition, 1 can do ion-exchange with heavy-metal ions like Hg(2+), Pb(2+), and Ag(+). The capacity of 1 to clean water solutions from heavy-metal ions was preliminarily investigated and found very high. Specifically, 1 can remove 99.9 % of Hg(2+), 99.8 % of Ag(+), and 94.9 % of Pb(2+) from aqueous solutions of each of these ions. Using different synthetic conditions, we isolated compound (NH(4))(2)In(12)Se(19) (2), which also has as good an acid stability as 1, but no ion-exchange properties. Overall, this work provides new hydrothermal synthetic approaches for isolation of all-inorganic open-framework chalcogenides.

Journal Article↗
PubMed2003

Isomer differentiation by combining gas chromatography, selective self-ion/molecule reactions and tandem mass spectrometry in an ion trap mass spectrometer.

This study presents a novel, simple and rapid procedure for isomer differentiation by combining gas chromatography (GC), a selective self-ion/molecule reaction (SSIMR) and tandem mass spectrometry (MS/MS) in an ion trap mass spectrometer (ITMS). SSIMR product ions were produced from four isomers. For aniline, SSIMR induces the formation of the molecular ion, [M+H](+), [M+CH](+), adduct ions of fragments ([M+F](+), where F represents fragment ions) and [2M-H](+). 2 and 3-Picoline produce [M+H](+), [2M-H](+) and [M+F](+), while 5-hexynenitrile produces [M+H](+), [M+F](+) and [2M+H](+) ions. The proposed method provides a relatively easy, rapid and efficient means of isomer differentiation via a SSIMR in the ITMS. Typically, isomer differentiation can be achieved within several minutes. The superiority of the SSIMR technique for isomer differentiation over electronic ionization (EI) is also demonstrated.

Journal Article↗
PubMed1994

Ion fragmentation activated by matrix-assisted laser desorption/ionization in an ion-trap/reflectron time-of-flight device.

An ion-trap storage/reflectron time-of-flight mass spectrometer has been used to study the decay of large ions following activation by matrix-assisted laser desorption/ionization (MALDI). It is shown that large ions may undergo fragmentation over long periods of time, extending even to milliseconds in some cases. These fragments are stored in the trap and detected as stable ions in the reflectron device, rather than as metastable ions due to decay during the flight time to the detector. The ion decay is found to depend strongly on the laser intensity, while a smaller effect may be due to the matrix used in the MALDI process. The fragmentation observed was found to also depend strongly on the RF voltage applied to the ring electrode; higher RF voltage produced enhanced fragmentation. A gated RF experiment further demonstrated the importance of the level of the RF voltage, during the initial activation event, in producing fragmentation. A study of the effects of buffer gas composition and pressure showed that increased pressure may result in reduced fragmentation due to collisional cooling in the trap. However, the use of argon or nitrogen buffer gas at increased pressure in the trap may result in fragmentation upon extraction from the trap, producing metastable ions in the flight tube. The implications of the use of the time variable for obtaining fragmentation in the trap for rapid sequencing are discussed.

Amino Acid Sequence↗
PubMed2004

A new and sensitive on-line liquid chromatography/mass spectrometric approach for top-down protein analysis: the comprehensive analysis of human growth hormone in an E. coli lysate using a hybrid linear ion trap/Fourier transform ion cyclotron resonance mass spectrometer.

A sensitive, integrated top-down liquid chromatography/mass spectrometry (LC/MS) approach, suitable for the near complete characterization of specific proteins in complex protein mixtures, such as inclusion bodies of an E. coli lysate, has been successfully developed using a hybrid linear ion trap/Fourier transform ion cyclotron resonance (FTICR) mass spectrometer. In particular, human growth hormone (hGH) (200 fmol) was analyzed with high sequence coverage (>95%), including the sites of disulfide linkages. The high mass accuracy and resolution of the FTICR mass spectrometer was used to reveal high charge state ions of hGH (22 kDa). The highly charged intact protein ions (such as the 17+ species) were captured and fragmented in the linear ion trap cell. The fragment ions from MS/MS spectra were then successfully analyzed in the FTICR cell in an on-line LC/MS run. Peptide fragments from the N-terminal and C-terminal regions, as well as large interior fragments, were captured and identified. The results allowed the unambiguous assignment of disulfide bonds Cys53-Cys165 and Cys182-Cys189, indicative of proper folding of hGH. The disulfide bond assignments were also confirmed by analysis of the tryptic digest of a sample of hGH purified from inclusion bodies. On-line LC/MS with the linear ion trap/FTICR yields high mass accuracy in both the MS and MS/MS modes (within 2 ppm with external calibration). The approach should prove useful in biotechnology applications to characterize correctly folded proteins, both in the early protein expression and the later processed stages, using only a single automated on-line LC/MS top-down method.

Amino Acid Sequence↗
PubMed2001

Time-of-flight mass spectrometric analysis of ion formation in hypervelocity impact of organic polymer microspheres: comparison with secondary ion mass spectrometry, (252)Cf mass spectrometry and laser mass spectrometry.

Unisized 1.6-microm polystyrene microspheres coated with PEDOT (polyethylene-dioxythiophene) were accelerated to speeds of 6-16 km/s and shot onto a silver target. Either positive or negative ions, both instantaneously formed by the impact process, have been analyzed by time-of-flight mass spectrometry (TOF). Apparently, the processes that control the formation of ions of either polarity depend on the impact velocity. Comparing the results with those of secondary ion mass spectrometry with primary ion energy in both the elastic and the inelastic ((252)Cf-MS) energy loss regimes, some reaction mechanisms of the polymer ions for different energy densities could be elucidated. Some aspects of ion formation are also related to those found in pulsed laser ion generation from these microspheres. This investigation was performed in order to further improve the method of analyzing the organic fraction of interstellar, interplanetary, and cometary dust particles impinging on the targets of the "CIDA" time-of-flight (TOF) mass spectrometers on-board the NASA comet missions "STARDUST" and "CONTOUR".

Journal Article↗
PubMed2001

Deceleration of high-energy matrix-assisted laser desorption/ionization ions in an open cell for Fourier transform ion cyclotron resonance mass spectrometry.

A new method of ion deceleration in a Fourier transform ion cyclotron resonance (FTICR) open cell is described that improves the performance of FTICR-MS instruments equipped with an internal source for laser desorption/ionization. Ion deceleration occurs in the front trapping cylinder of an open cylindrical cell. Decelerating voltages up to 100 V can be applied for 10-500 micros to the front cylinder during ion introduction. The deceleration field is uniformly distributed along the cylinder length giving a "smooth" deceleration, which means that the deceleration is effective over a large time interval and a large m/z range. This results in improved trapping efficiency of high-energy ions. We demonstrate efficient trapping of high (m/z 66 kDa) mass ions and the possibility to reduce the width of the kinetic energy distribution of MALDI ions with this arrangement.

Journal Article↗
PubMed2002

A combined ion source for fast switching between electrospray and matrix-assisted laser desorption/ionization in Fourier transform ion cyclotron resonance mass spectrometry.

A new ion source has been developed for Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS) that enables quick changes between matrix-assisted laser desorption/ionization (MALDI) and electrospray ionization (ESI) modes. When operating as an ESI source, the sample solution is sprayed through an angled nebulizer. The generated ions pass through a glass capillary followed by a skimmer and three sequential hexapole ion guides. Ions can be accumulated in the third hexapole (storage hexapole) before they are injected into the ICR trap. The second hexapole is mounted on a movable platform which also carries the MALDI sample plate. During the switch from ESI to MALDI, this platform moves the second hexapole out of the hexapole series and locates a MALDI sample plate with 384 sample positions into the area directly in front of the storage hexapole. The storage hexapole is in a medium pressure chamber (MPC) which has windows both for the incoming laser beam and for the observation optics, as well as a gas tube for pulsing collision gas into the chamber. During the MALDI operation the focused laser beam enters the MPC, passes between the hexapole rods and irradiates a MALDI sample on the target plate. The sample molecules are desorbed/ionized into the storage hexapole and simultaneously cooled by collisions with the pulsed gas. Ions desorbed from multiple laser shots can be accumulated in this hexapole before they are transferred to the ICR trap. With the combined ion source a computer-controlled switch between MALDI and ESI modes is possible in less than a minute, depending on the position of the MALDI target on the 384-spot plate. Immediate acquisition of mass spectra is possible after mode switching without the need for tuning or re-calibration.

Animals↗
PubMed1987

Estimation of apparent quadrupolar coupling constants for complexes of magnesium ions with mono- and dicarboxylic acid ligands. Applications to magnesium ion: protein interactions.

25Mg+2 ion NMR studies of complexes of magnesium ions with acetate and malonate ligands have yielded apparent quadrupolar coupling constants, chi, of approximately 1.5 MHz. The aquo magnesium ion yields a smaller chi value of 0.12 MHz, consistent with its expected higher symmetry. chi values for magnesium ion: acetate and magnesium ion: malonate complexes are utilized to calculate observed linewidths for magnesium ion: bovine prothrombin fragment 1 and magnesium ion: human Factor XII interactions. These calculated values are compared with observed values and implications of the agreement are discussed.

Acetates↗