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Sample records for ionization methods final

  1. Analytical instruments, ionization sources, and ionization methods

    DOEpatents

    Atkinson, David A.; Mottishaw, Paul

    2006-04-11

    Methods and apparatus for simultaneous vaporization and ionization of a sample in a spectrometer prior to introducing the sample into the drift tube of the analyzer are disclosed. The apparatus includes a vaporization/ionization source having an electrically conductive conduit configured to receive sample particulate which is conveyed to a discharge end of the conduit. Positioned proximate to the discharge end of the conduit is an electrically conductive reference device. The conduit and the reference device act as electrodes and have an electrical potential maintained between them sufficient to cause a corona effect, which will cause at least partial simultaneous ionization and vaporization of the sample particulate. The electrical potential can be maintained to establish a continuous corona, or can be held slightly below the breakdown potential such that arrival of particulate at the point of proximity of the electrodes disrupts the potential, causing arcing and the corona effect. The electrical potential can also be varied to cause periodic arcing between the electrodes such that particulate passing through the arc is simultaneously vaporized and ionized. The invention further includes a spectrometer containing the source. The invention is particularly useful for ion mobility spectrometers and atmospheric pressure ionization mass spectrometers.

  2. Development of laser excited atomic fluorescence and ionization methods. Final technical progress report, May 1, 1988--December 31, 1991

    SciTech Connect

    Winefordner, J.D.

    1991-12-31

    Progress report: May 1, 1988 to December 31, 1991. The research supported by DE-FG05-88ER13881 during the past (nearly) 3 years can be divided into the following four categories: (1) theoretical considerations of the ultimate detection powers of laser fluorescence and laser ionization methods; (2) experimental evaluation of laser excited atomic fluorescence; (3) fundamental studies of atomic and molecular parameters in flames and plasmas; (4) other studies.

  3. Chemical protection against ionizing radiation. Final report

    SciTech Connect

    Livesey, J.C.; Reed, D.J.; Adamson, L.F.

    1984-08-01

    The scientific literature on radiation-protective drugs is reviewed. Emphasis is placed on the mechanisms involved in determining the sensitivity of biological material to ionizing radiation and mechanisms of chemical radioprotection. In Section I, the types of radiation are described and the effects of ionizing radiation on biological systems are reviewed. The effects of ionizing radiation are briefly contrasted with the effects of non-ionizing radiation. Section II reviews the contributions of various natural factors which influence the inherent radiosensitivity of biological systems. Inlcuded in the list of these factors are water, oxygen, thiols, vitamins and antioxidants. Brief attention is given to the model describing competition between oxygen and natural radioprotective substances (principally, thiols) in determining the net cellular radiosensitivity. Several theories of the mechanism(s) of action of radioprotective drugs are described in Section III. These mechanisms include the production of hypoxia, detoxication of radiochemical reactive species, stabilization of the radiobiological target and the enhancement of damage repair processes. Section IV describes the current strategies for the treatment of radiation injury. Likely areas in which fruitful research might be performed are described in Section V. 495 references.

  4. ALTERNATIVE IONIZATION METHODS FOR PARTICLE MASS SPECTROMETRY

    EPA Science Inventory

    The objective of this project is to enhance the capabilities of a real-time airborne particle mass spectrometer by implementing matrix-independent methods for sample ionization. The enhancements should result in improved sensitivity for trace substances and, more importantly, per...

  5. Method and apparatus to monitor a beam of ionizing radiation

    SciTech Connect

    Blackburn, Brandon W.; Chichester, David L.; Watson, Scott M.; Johnson, James T.; Kinlaw, Mathew T.

    2015-06-02

    Methods and apparatus to capture images of fluorescence generated by ionizing radiation and determine a position of a beam of ionizing radiation generating the fluorescence from the captured images. In one embodiment, the fluorescence is the result of ionization and recombination of nitrogen in air.

  6. Soft ionization device with characterization systems and methods of manufacture

    NASA Technical Reports Server (NTRS)

    Hartley, Frank T. (Inventor)

    2004-01-01

    Various configurations of characterization systems such as ion mobility spectrometers and mass spectrometers are disclosed that are coupled to an ionization device. The ionization device is formed of a membrane that houses electrodes therein that are located closer to one another than the mean free path of the gas being ionized. Small voltages across the electrodes generate large electric fields which act to ionize substantially all molecules passing therethrough without fracture. Methods to manufacture the mass spectrometer and ion mobility spectrometer systems are also described.

  7. Microliter-sized ionization device and method

    NASA Technical Reports Server (NTRS)

    Cohen, Martin J. (Inventor); Simac, Robert M. (Inventor); Wernlund, Roger F. (Inventor)

    1999-01-01

    A microliter-sized metastable ionization device with a cavity, a sample gas inlet, a corona gas inlet and a gas outlet. A first electrode has a hollow and disposed in the cavity and is in fluid communication with the sample gas inlet. A second electrode is in fluid communication with the corona gas inlet and is disposed around the first electrode adjacent the hollow end thereof. A gap forming means forms a corona gap between the first and second electrodes. A first power supply is connected to the first electrode and the second power supply is connected to the second electrode for generating a corona discharge across the corona gap. A collector has a hollow end portion disposed in the cavity which is in fluid communications with the gas outlet for the outgassing and detection of ionized gases. The first electrode can be a tubular member aligned concentrically with a cylindrical second electrode. The gap forming means can be in annular disc projecting radially inwardly from the cylindrical second electrode. The collector can have a tubular opening aligned coaxially with the first electrode and has an end face spaced a short distance from an end face of the first electrode forming a small active volume therebetween for the generation and detection of small quantities of trace analytes.

  8. Lattice Boltzmann method for weakly ionized isothermal plasmas

    SciTech Connect

    Li Huayu; Ki, Hyungson

    2007-12-15

    In this paper, a lattice Boltzmann method (LBM) for weakly ionized isothermal plasmas is presented by introducing a rescaling scheme for the Boltzmann transport equation. Without using this rescaling, we found that the nondimensional relaxation time used in the LBM is too large and the LBM does not produce physically realistic results. The developed model was applied to the electrostatic wave problem and the diffusion process of singly ionized helium plasmas with a 1-3% degree of ionization under an electric field. The obtained results agree well with theoretical values.

  9. Multiphoton ionization of ions, neutrals, and clusters. Final report

    SciTech Connect

    Wessel, J.

    1995-12-28

    A multiyear research program investigating molecular detection methods based on multiphoton spectroscopy has been completed under DOE sponsorship. A number of new laser-based spectroscopic methods were developed and applied to a variety of aromatic hydrocarbons, including monomer and cluster species. The objectives of sensitivities approaching single molecule detection combined with high selectivity were achieved. This report references the status of the field at the beginning of this work and summarizes the significant progress during the period from 1987 onward. Detailed scientific findings from the studies are presented in the published literature referenced throughout this report.

  10. High resolution resonance ionization imaging detector and method

    DOEpatents

    Winefordner, James D.; Matveev, Oleg I.; Smith, Benjamin W.

    1999-01-01

    A resonance ionization imaging device (RIID) and method for imaging objects using the RIID are provided, the RIID system including a RIID cell containing an ionizable vapor including monoisotopic atoms or molecules, the cell being positioned to intercept scattered radiation of a resonance wavelength .lambda..sub.1 from the object which is to be detected or imaged, a laser source disposed to illuminate the RIID cell with laser radiation having a wavelength .lambda..sub.2 or wavelengths .lambda..sub.2, .lambda..sub.3 selected to ionize atoms in the cell that are in an excited state by virtue of having absorbed the scattered resonance laser radiation, and a luminescent screen at the back surface of the RIID cell which presents an image of the number and position of charged particles present in the RIID cell as a result of the ionization of the excited state atoms. The method of the invention further includes the step of initially illuminating the object to be detected or imaged with a laser having a wavelength selected such that the object will scatter laser radiation having the resonance wavelength .lambda..sub.1.

  11. Proposal on dynamic correction method for resonance ionization mass spectrometry

    NASA Astrophysics Data System (ADS)

    Noto, Takuma; Tomita, Hideki; Richter, Sven; Schneider, Fabian; Wendt, Klaus; Iguchi, Tetsuo; Kawarabayashi, Jun

    2013-04-01

    For high precision and accuracy in isotopic ratio measurement of transuranic elements using laser ablation assisted resonance ionization mass spectrometry, a dynamic correction method based on correlation of ion signals with energy and timing of each laser pulse was proposed. The feasibility of this dynamic correction method was investigated through the use of a programmable electronics device for fast acquisition of the energy and timing of each laser pulse.

  12. Composite electron propagator methods for calculating ionization energies

    NASA Astrophysics Data System (ADS)

    Díaz-Tinoco, Manuel; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V.

    2016-06-01

    Accurate ionization energies of molecules may be determined efficiently with composite electron-propagator (CEP) techniques. These methods estimate the results of a calculation with an advanced correlation method and a large basis set by performing a series of more tractable calculations in which large basis sets are used with simpler approximations and small basis sets are paired with more demanding correlation techniques. The performance of several CEP methods, in which diagonal, second-order electron propagator results with large basis sets are combined with higher-order results obtained with smaller basis sets, has been tested for the ionization energies of closed-shell molecules from the G2 set. Useful compromises of accuracy and computational efficiency employ complete-basis-set extrapolation for second-order results and small basis sets in third-order, partial third-order, renormalized partial-third order, or outer valence Green's function calculations. Analysis of results for vertical as well as adiabatic ionization energies leads to specific recommendations on the best use of regular and composite methods. Results for 22 organic molecules of interest in the design of photovoltaic devices, benzo[a]pyrene, Mg-octaethylporphyrin, and C60 illustrate the capabilities of CEP methods for calculations on large molecules.

  13. Composite electron propagator methods for calculating ionization energies.

    PubMed

    Díaz-Tinoco, Manuel; Dolgounitcheva, O; Zakrzewski, V G; Ortiz, J V

    2016-06-14

    Accurate ionization energies of molecules may be determined efficiently with composite electron-propagator (CEP) techniques. These methods estimate the results of a calculation with an advanced correlation method and a large basis set by performing a series of more tractable calculations in which large basis sets are used with simpler approximations and small basis sets are paired with more demanding correlation techniques. The performance of several CEP methods, in which diagonal, second-order electron propagator results with large basis sets are combined with higher-order results obtained with smaller basis sets, has been tested for the ionization energies of closed-shell molecules from the G2 set. Useful compromises of accuracy and computational efficiency employ complete-basis-set extrapolation for second-order results and small basis sets in third-order, partial third-order, renormalized partial-third order, or outer valence Green's function calculations. Analysis of results for vertical as well as adiabatic ionization energies leads to specific recommendations on the best use of regular and composite methods. Results for 22 organic molecules of interest in the design of photovoltaic devices, benzo[a]pyrene, Mg-octaethylporphyrin, and C60 illustrate the capabilities of CEP methods for calculations on large molecules. PMID:27305999

  14. Systems and methods for cylindrical hall thrusters with independently controllable ionization and acceleration stages

    DOEpatents

    Diamant, Kevin David; Raitses, Yevgeny; Fisch, Nathaniel Joseph

    2014-05-13

    Systems and methods may be provided for cylindrical Hall thrusters with independently controllable ionization and acceleration stages. The systems and methods may include a cylindrical channel having a center axial direction, a gas inlet for directing ionizable gas to an ionization section of the cylindrical channel, an ionization device that ionizes at least a portion of the ionizable gas within the ionization section to generate ionized gas, and an acceleration device distinct from the ionization device. The acceleration device may provide an axial electric field for an acceleration section of the cylindrical channel to accelerate the ionized gas through the acceleration section, where the axial electric field has an axial direction in relation to the center axial direction. The ionization section and the acceleration section of the cylindrical channel may be substantially non-overlapping.

  15. Development of laser excited atomic fluorescence and ionization methods

    SciTech Connect

    Winefordner, J.D.

    1991-01-01

    Progress report: May 1, 1988 to December 31, 1991. The research supported by DE-FG05-88ER13881 during the past (nearly) 3 years can be divided into the following four categories: (1) theoretical considerations of the ultimate detection powers of laser fluorescence and laser ionization methods; (2) experimental evaluation of laser excited atomic fluorescence; (3) fundamental studies of atomic and molecular parameters in flames and plasmas; (4) other studies.

  16. Capillary photoionization: a high sensitivity ionization method for mass spectrometry.

    PubMed

    Haapala, Markus; Suominen, Tina; Kostiainen, Risto

    2013-06-18

    We present a capillary photoionization (CPI) method for mass spectrometric (MS) analysis of liquid and gaseous samples. CPI utilizes a heated transfer capillary with a vacuum ultraviolet transparent MgF2 window, through which vacuum UV light (10 eV) from an external source enters the capillary. The liquid or gaseous sample, together with dopant, is introduced directly into the heated transfer capillary between the atmosphere and the vacuum of the MS. Since the sample is vaporized and photoionized inside the capillary, ion transmission is maximized, resulting in good overall sensitivity for nonpolar and polar compounds. As in atmospheric pressure photoionization, ionization in CPI occurs either by proton transfer or by charge exchange reactions. The feasibility of CPI was demonstrated with selected nonpolar and polar compounds. A particular advantage of CPI is that it enables the analysis of nonvolatile and nonpolar compounds in liquid samples with high ionization efficiency. This is not possible with existing capillary ionization methods. The performance of CPI as an interface between GC and MS and its applicability for the analysis of steroids in biological samples are also demonstrated. The GC-CPI-MS method shows good chromatographic resolution, linearity (R(2) > 0.993), limits of detection (LOD) in the range of 2-6 pg/mL and repeatability of injection with relative standard deviations of 4-15%. PMID:23713722

  17. Review of US Army ionizing-radiation dosimetry system. Final report

    SciTech Connect

    Not Available

    1986-01-01

    Army civilian and military personnel are exposed occupationally to various forms of ionizing radiation, and the U.S. Army Ionizing Radiation Dosimetry Center is responsible for monitoring these exposures. There are several accepted methods for monitoring radiation exposure, the oldest being the film badge method. A modern alternative method, which has achieved widespread acceptance, is the thermoluminescent dosimeter (TLD) badge. Inasmuch as the Radiation Dosimetry Center is in the process of converting from film badges to TLD badges for radiation monitoring, the Army requested assistance on how it might optimize the transition to this new monitoring system.

  18. Immersed interface methods. Final report

    SciTech Connect

    LeVeque, R.J.; Adams, L.M.; Bube, K.P.

    1996-11-01

    Cartesian grid methods encompass a wide variety of techniques used to solve partial differential equations in more than one space dimension on uniform Cartesian grids even when the underlying geometry is complex and not aligned with the grid. The authors` groups work on Immersed Interface Methods (IIM) was originally motivated by the desire to understand and improve the ``Immersed Boundary Method``, developed by Charles Peskin to solve incompressible Navier-Stokes equations in complicated geometries with moving elastic boundaries. This report briefly discusses the development of the Immersed Interface Methods and gives examples of application of the method in solving several partial differential equations.

  19. Implementation of the external complex scaling method in spheroidal coordinates: Impact ionization of molecular hydrogen

    SciTech Connect

    Serov, Vladislav V.; Joulakian, Boghos B.

    2009-12-15

    We develop an ab initio procedure based on the driven Schroedinger equation formalism and the external complex scaling method for the determination of the multifold differential cross sections of the single and double ionization of molecular hydrogen by single photon and fast electron impact. We take advantage of the separability of the two-center Schrodinger equation in prolate spheroidal coordinates in the numerical calculation of the two-electron two-center wave function of the initial and final states of the target. After having verified our procedure by reproducing existing confirmed triple differential cross sections of the (e,2e) ionization of H{sub 2}, we have extended our calculation to the double ionization of H{sub 2}. Our results on double photoionization agree with existing experimental results. We observe in the mean time a small difference with respect to the absolute results obtained by similar ab initio calculations using spherical bases. For the case of the double ionization by fast electron impact for which very few experimental results exist, our results confirm the existing disagreement between the theoretical results and the unique experimental one in the case of (e,3-1e). This we think makes it clear that for (e,3e) the introduction of the higher terms of the Born series for mean energy electron-impact regime is necessary.

  20. Computerized accounting methods. Final report

    SciTech Connect

    1994-12-31

    This report summarizes the results of the research performed under the Task Order on computerized accounting methods in a period from 03 August to 31 December 1994. Computerized nuclear material accounting methods are analyzed and evaluated. Selected methods are implemented in a hardware-software complex developed as a prototype of the local network-based CONMIT system. This complex has been put into trial operation for test and evaluation of the selected methods at two selected ``Kurchatov Institute`` Russian Research Center (``KI`` RRC) nuclear facilities. Trial operation is carried out since the beginning of Initial Physical Inventory Taking in these facilities that was performed in November 1994. Operation of CONMIT prototype system was demonstrated in the middle of December 1994. Results of evaluation of CONMIT prototype system features and functioning under real operating conditions are considered. Conclusions are formulated on the ways of further development of computerized nuclear material accounting methods. The most important conclusion is a need to strengthen computer and information security features supported by the operating environment. Security provisions as well as other LANL Client/Server System approaches being developed by Los Alamos National Laboratory are recommended for selection of software and hardware components to be integrated into production version of CONMIT system for KI RRC.

  1. Ionization detector, electrode configuration and single polarity charge detection method

    DOEpatents

    He, Z.

    1998-07-07

    An ionization detector, an electrode configuration and a single polarity charge detection method each utilize a boundary electrode which symmetrically surrounds first and second central interlaced and symmetrical electrodes. All of the electrodes are held at a voltage potential of a first polarity type. The first central electrode is held at a higher potential than the second central or boundary electrodes. By forming the first and second central electrodes in a substantially interlaced and symmetrical pattern and forming the boundary electrode symmetrically about the first and second central electrodes, signals generated by charge carriers are substantially of equal strength with respect to both of the central electrodes. The only significant difference in measured signal strength occurs when the charge carriers move to within close proximity of the first central electrode and are received at the first central electrode. The measured signals are then subtracted and compared to quantitatively measure the magnitude of the charge. 10 figs.

  2. Ionization detector, electrode configuration and single polarity charge detection method

    DOEpatents

    He, Zhong

    1998-01-01

    An ionization detector, an electrode configuration and a single polarity charge detection method each utilize a boundary electrode which symmetrically surrounds first and second central interlaced and symmetrical electrodes. All of the electrodes are held at a voltage potential of a first polarity type. The first central electrode is held at a higher potential than the second central or boundary electrodes. By forming the first and second central electrodes in a substantially interlaced and symmetrical pattern and forming the boundary electrode symmetrically about the first and second central electrodes, signals generated by charge carriers are substantially of equal strength with respect to both of the central electrodes. The only significant difference in measured signal strength occurs when the charge carriers move to within close proximity of the first central electrode and are received at the first central electrode. The measured signals are then subtracted and compared to quantitatively measure the magnitude of the charge.

  3. Method and an apparatus for detecting ionizable substance

    NASA Technical Reports Server (NTRS)

    McElroy, James F. (Inventor); Smith, William (Inventor)

    1992-01-01

    The amount of ionizable substance within a stream can be continuously monitored through the use of an ionizable substance detector. The substance is ionized at an electrode producing ions and free electrons. The ions are transported across an ion exchange membrane, while the free electrons flow through a power source. The current, produced by the electrons, is proportional to the amount of substance in the stream. Continuous monitoring can be useful in early detection of problems, or system fluctuations.

  4. Relativistic calculations of excitation and ionization of highly charged ions by electron impact. Final technical report

    SciTech Connect

    Sampson, D.H.

    1992-04-15

    Our rapid relativistic atomic structure program and relativistic distorted-wave programs for excitation and ionization of highly charged ions were further improved. The generalized Briet interaction and other QED corrections were added to the atomic structure program, and the speed of the distorted-wave excitation program was increased by over an order of magnitude over what it was when our initial large-scale relativistic calculations of excitation of Ne-like ions were made. The improved programs were then used to calculate collision strengths for 330 transitions in F-like ions with 22 {le} Z {le} 92 and 248 transitions in Ni-like ions with 60 {le} Z {le} 92. We expanded the relativistic collision program to include an option to use atomic structure data by the well-known multi-configuration Dirac-Fock (MCDF) program of Grant and A coworkers. This was used in calculating collision strengths for the 45 {Delta}n = 0 transitions with n=2 in Be-like ions with 8 {le} Z {le} 92. This relativistic collision strength program was also extended to include an option to include the generalized Breis interaction in the scattering matrix elements and the importance of this for He-like, He-like and Li-like ions with Z = 26, 54 and 92 was studied. The factorization method was applied to ionization. Regardless of the complexity of the ion the ionization cross sections could be written as a sum of the products of a readily calculated coefficient that depends only on ion properties and a hydrogen-like cross section. Work was also done on excitation and ionization by directive and, in some cases spin-polarized electrons, which is of interest for some EBIT experiments and the study of solar flares. We also used our extensive collision strength results to test the

  5. Evaluation of Gas-filled Ionization Chamber Method for Radon Measurement at Two Reference Facilities

    SciTech Connect

    Ishikawa, Tetsuo; Tokonami, Shinji; Kobayashi, Yosuke; Sorimachi, Atsuyuki; Yatabe, Yoshinori; Miyahara, Nobuyuki

    2008-08-07

    For quality assurance, gas-filled ionization chamber method was tested at two reference facilities for radon calibration: EML (USA) and PTB (Germany). Consequently, the radon concentrations estimated by the ionization chamber method were in good agreement with the reference radon concentrations provided by EML as well as PTB.

  6. Calculation of electron-impact ionization using the J-matrix method

    SciTech Connect

    Konovalov, D. A.; Bray, I.

    2010-08-15

    The J-matrix approach to electron-atom scattering is applied to ionization processes. We consider the Temkin-Poet model of e-H ionization. Convergence issues are studied with greater detail than previously possible using other close-coupling methods. The numerical strengths of the technique are emphasized with the long-term goal of application to ionization-plus-excitation processes.

  7. Geometry and mass model of ionizing radiation experiments on the LDEF satellite. Final Report

    SciTech Connect

    Colborn, B.L.; Armstrong, T.W.

    1992-04-01

    Extensive measurements related to ionizing radiation environments and effects were made on the LDEF satellite during its mission lifetime of almost 6 years. These data, together with the opportunity they provide for evaluating predictive models and analysis methods, should allow more accurate assessments of the space radiation environment and related effects for future missions in low Earth orbit. The LDEF radiation dosimetry data is influenced to varying degrees by material shielding effects due to the dosimeter itself, nearby components and experiments, and the spacecraft structure. A geometry and mass model is generated of LDEF, incorporating sufficient detail that it can be applied in determining the influence of material shielding on ionizing radiation measurements and predictions. This model can be used as an aid in data interpretation by unfolding shielding effects from the LDEF radiation dosimeter responses. Use of the LDEF geometry/mass model, in conjunction with predictions and comparisons with LDEF dosimetry data currently underway, will also allow more definitive evaluations of current radiation models for future mission applications.

  8. Radial arrays of nano-electrospray ionization emitters and methods of forming electrosprays

    DOEpatents

    Kelly, Ryan T [West Richland, WA; Tang, Keqi [Richland, WA; Smith, Richard D [Richland, WA

    2010-10-19

    Electrospray ionization emitter arrays, as well as methods for forming electrosprays, are described. The arrays are characterized by a radial configuration of three or more nano-electrospray ionization emitters without an extractor electrode. The methods are characterized by distributing fluid flow of the liquid sample among three or more nano-electrospray ionization emitters, forming an electrospray at outlets of the emitters without utilizing an extractor electrode, and directing the electrosprays into an entrance to a mass spectrometry device. Each of the nano-electrospray ionization emitters can have a discrete channel for fluid flow. The nano-electrospray ionization emitters are circularly arranged such that each is shielded substantially equally from an electrospray-inducing electric field.

  9. Chemical Aspects of the Extractive Methods of Ambient Ionization Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Badu-Tawiah, Abraham K.; Eberlin, Livia S.; Ouyang, Zheng; Cooks, R. Graham

    2013-04-01

    Ambient ionization techniques allow complex chemical samples to be analyzed in their native state with minimal sample preparation. This brings the obvious advantages of simplicity, speed, and versatility to mass spectrometry: Desorption electrospray ionization (DESI), for example, is used in chemical imaging for tumor margin diagnosis. This review on the extractive methods of ambient ionization focuses on chemical aspects, mechanistic considerations, and the accelerated chemical reactions occurring in charged liquid droplets generated in the spray process. DESI uses high-velocity solvent droplets to extract analytes from surfaces. Nano-DESI employs liquid microjunctions for analyte dissolution, whereas paper-spray ionization uses DC potentials applied to wet porous material such as paper or biological tissue to field emit charged analyte-containing solvent droplets. These methods also operate in a reactive mode in which added reagents allow derivatization during ionization. The accelerated reaction rates seen in charged microdroplets are useful in small-scale rapid chemical synthesis.

  10. Evaluation of the computational methods for electron-impact total ionization cross sections: Fluoromethanes as benchmarks

    NASA Astrophysics Data System (ADS)

    Torres, I.; Martínez, R.; Sánchez Rayo, M. N.; Castaño, F.

    2001-09-01

    The experimental electron-impact total ionization cross sections (TICSs, ICSs) of CF4, CHF3, CH2F2, and CH3F fluoromethanes reported so far and a new set of data obtained with a linear double focusing time-of-flight mass spectrometer have been compared with the ab initio and (semi)empirical based ICS available methods. TICSs computational methods include: two approximations of the binary-encounter dipole (BED) referred to hereafter as Kim (Kim-BEB) and Khare (Khare-BEB) methods, the Deutsch and Märk (DM) formalism, also requiring atomic and molecular ab initio information, the modified additivity rule (MAR), and the Harland and Vallance (HV) methods, both based on semiempirical or empirical correlations. The molecular ab initio information required by the Kim, Khare, and DM methods has been computed at a variety of quantum chemistry levels, with and without electron correlation and a comprehensive series of basis sets. The general conclusions are summarized as follows: the Kim method yields TICS in excellent agreement with the experimental method; the Khare method provides TICS very close to that of Kim at low electron-impact energies (<100 eV), but their Mott and Bethe contributions are noticeably different; in the Kim and Khare approximations the electron correlation methods improve the fittings to the experimental profiles in contrast with the large basis sets, that leads to poorer results; the DM formalism yields TICS profiles with shapes similar to the experimental and the BEB methods, but consistently lower and with the profiles maxima shifted towards lower incident electron energies; the MAR method supplies very good ICS profiles, between those of BEB and DM methods; finally, the empirical HV method provides rather poor fittings concomitant with the simplicity and the few empirical parameters used.

  11. Metal ion complexation by ionizable crown ethers. Final report, January 1, 1988--June 30, 1994

    SciTech Connect

    Bartsch, R.A.

    1994-12-31

    During the report period a variety of new lipophilic ionizable crown ethers with pendent proton-ionizable groups has been synthesized. The ligands possess one or more ionizable group (carboxylic acid, phosphonic acid monoethyl ester, para-nitrophenol, phosphonic acid) attached to crown ether, monoazacrown ether or diazacrown ether frameworks. These novel chelating agents have either pendent or inward-facing proton-ionizable groups. Such lipophilic proton-ionizable crown ethers are designed for use in multiphase metal ion separations (solvent extraction, liquid membrane transport). In addition a series of proton-ionizable crown ethers without lipophilic groups was prepared to study how structural variations within the ligand influence metal ion complexation in homogeneous media as assessed by NMR spectroscopy or titration calorimetry. A third class of new metal ion-complexing agents is a series of lipophilic acyclic polyether dicarboxylic acids. Competitive solvent extractions of alkali metal and alkaline earth cations and of the mixed species have been conducted to reveal the influence of ring size, nature and attachment site of the lipophilic group, sidearm length, and proton-ionizable group identity and location upon the selectivity and efficiency of metal ion complexation. In addition to such studies of structural variation within the lipophilic proton-ionizable crown ether, the effect of changing the organic solvent and variation of the stripping conditions have been assessed. The influence of structural variations within lipophilic acyclic polyether dicarboxylic acids upon competitive solvent extraction of alkaline earth cations has been probed. Also a new chromogenic, di-ionizable crown ether with extremely high selectivity for Hg{sup 2+} has been discovered.

  12. Ionizing radiation post-curing of objects produced by stereolithography and other methods

    DOEpatents

    Howell, David H.; Eberle, Claude C.; Janke, Christopher J.

    2000-01-01

    An object comprised of a curable material and formed by stereolithography or another three-dimensional prototyping method, in which the object has undergone initial curing, is subjected to post-curing by ionizing radiation, such as an electron beam having a predetermined beam output energy, which is applied in a predetermined dosage and at a predetermined dose rate. The post-cured object exhibits a property profile which is superior to that which existed prior to the ionizing radiation post-curing.

  13. Virtual detector methods for efficiently computing momentum-resolved dissociation and ionization spectra

    NASA Astrophysics Data System (ADS)

    Kramer, Alex; Thumm, Uwe

    2016-05-01

    We discuss a class of window-transform-based ``virtual detector'' methods for computing momentum-resolved dissociation and ionization spectra by numerically analyzing the motion of nuclear or electronic quantum-mechanical wavepackets at the periphery of their numerical grids. While prior applications of such surface-flux methods considered semi-classical limits to derive ionization and dissociation spectra, we systematically include quantum-mechanical corrections and extensions to higher dimensions, discussing numerical convergence properties and the computational efficiency of our method in comparison with alternative schemes for obtaining momentum distributions. Using the example of atomic ionization by co- and counter-rotating circularly polarized laser pulses, we scrutinize the efficiency of common finite-difference schemes for solving the time-dependent Schrödinger equation in virtual detection and standard Fourier-transformation methods for extracting momentum spectra. Supported by the DoE, NSF, and Alexander von Humboldt foundation.

  14. Final report 'IONPACK: Ionization Package for Intense Lasers and Plasma Physics Codes'

    SciTech Connect

    Dimitre A Dimitorv; David L Bruhwiler

    2004-01-06

    OAK-B135 There is a need for accurate models of ionization processes in simulations on advanced concepts for next-generation high-energy accelerators. In this Phase I project, we studied the feasibility to develop of a generic, extendable, and interoperable software library for simulation of tunneling, impact, multiphoton, and barrier suppression ionization processes that can easily be used with existing Particle-In-Cell (PIC), hydrodynamic, and other plasma simulation codes. We developed a functional prototype of the package in and identified the complete library design to be implemented in the Phase II and tested on currently relevant research problems in laser and beam-plasma wakefield accelerators.

  15. INSTRUMENTS AND METHODS OF INVESTIGATION: Surface-ionization field mass-spectrometry studies of nonequilibrium surface ionization

    NASA Astrophysics Data System (ADS)

    Blashenkov, Nikolai M.; Lavrent'ev, Gennadii Ya

    2007-01-01

    The ionization of polyatomic molecules on tungsten and tungsten oxide surfaces is considered for quasiequilibrium or essentially nonequilibrium conditions (in the latter case, the term nonequilibrium surface ionization is used for adsorbate ionization). Heterogeneous reactions are supposed to proceed through monomolecular decay of polyatomic molecules or fragments of multimolecular complexes. The nonequilibrium nature of these reactions is established. The dependences of the current density of disordered ions on the surface temperature, electric field strength, and ionized particle energy distribution are obtained in analytical form. Heterogeneous dissociation energies, the ionization potentials of radicals, and the magnitude of reaction departure from equilibrium are determined from experimental data, as are energy exchange times between reaction products and surfaces, the number of molecules in molecular complexes, and the number of effective degrees of freedom in molecules and complexes. In collecting the data a new technique relying on surface-ionization field mass-spectrometry was applied.

  16. Method for the depth corrected detection of ionizing events from a co-planar grids sensor

    DOEpatents

    De Geronimo, Gianluigi; Bolotnikov, Aleksey E.; Carini, Gabriella

    2009-05-12

    A method for the detection of ionizing events utilizing a co-planar grids sensor comprising a semiconductor substrate, cathode electrode, collecting grid and non-collecting grid. The semiconductor substrate is sensitive to ionizing radiation. A voltage less than 0 Volts is applied to the cathode electrode. A voltage greater than the voltage applied to the cathode is applied to the non-collecting grid. A voltage greater than the voltage applied to the non-collecting grid is applied to the collecting grid. The collecting grid and the non-collecting grid are summed and subtracted creating a sum and difference respectively. The difference and sum are divided creating a ratio. A gain coefficient factor for each depth (distance between the ionizing event and the collecting grid) is determined, whereby the difference between the collecting electrode and the non-collecting electrode multiplied by the corresponding gain coefficient is the depth corrected energy of an ionizing event. Therefore, the energy of each ionizing event is the difference between the collecting grid and the non-collecting grid multiplied by the corresponding gain coefficient. The depth of the ionizing event can also be determined from the ratio.

  17. Method for loading lipsomes with ionizable phosphorylated hydrophobic compounds, pharmaceutical preparations and a method for administering the preparations

    DOEpatents

    Mehlhorn, Rolf Joachim

    1998-10-27

    A method of entrapping ionizable compounds, preferably phosphorylated hydrophobic compounds, into liposomes having transmembrane gradients is disclosed. The procedures involve forming liposomes in an acidic medium or a basic medium, adding to the acidic medium a cationic compound or to the basic medium an anionic compound and then adding a base to the cationic-containing medium or an acid to the anionic-containing medium, thereby inducing the ionizable compound into the liposomes' internal aqueous phase. The compound-entrapped liposomes prepared in accordance with the disclosed methods may be used as pharmaceutical preparations. Methods of administering such pharmaceutical preparations are also disclosed.

  18. Method for loading lipsomes with ionizable phosphorylated hydrophobic compounds, pharmaceutical preparations and a method for administering the preparations

    DOEpatents

    Mehlhorn, R.J.

    1998-10-27

    A method of entrapping ionizable compounds, preferably phosphorylated hydrophobic compounds, into liposomes having transmembrane gradients is disclosed. The procedures involve forming liposomes in an acidic medium or a basic medium, adding to the acidic medium a cationic compound or to the basic medium an anionic compound and then adding a base to the cationic-containing medium or an acid to the anionic-containing medium, thereby inducing the ionizable compound into the liposomes` internal aqueous phase. The compound-entrapped liposomes prepared in accordance with the disclosed methods may be used as pharmaceutical preparations. Methods of administering such pharmaceutical preparations are also disclosed. 2 figs.

  19. Method of isotope separation by chemi-ionization

    DOEpatents

    Wexler, Sol; Young, Charles E.

    1977-05-17

    A method for separating specific isotopes present in an isotopic mixture by aerodynamically accelerating a gaseous compound to form a jet of molecules, and passing the jet through a stream of electron donor atoms whereby an electron transfer takes place, thus forming negative ions of the molecules. The molecular ions are then passed through a radiofrequency quadrupole mass filter to separate the specific isotopes. This method may be used for any compounds having a sufficiently high electron affinity to permit negative ion formation, and is especially useful for the separation of plutonium and uranium isotopes.

  20. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.

    PubMed

    Dolgounitcheva, O; Díaz-Tinoco, Manuel; Zakrzewski, V G; Richard, Ryan M; Marom, Noa; Sherrill, C David; Ortiz, J V

    2016-02-01

    Comparison of ab initio electron-propagator predictions of vertical ionization potentials and electron affinities of organic, acceptor molecules with benchmark calculations based on the basis set-extrapolated, coupled cluster single, double, and perturbative triple substitution method has enabled identification of self-energy approximations with mean, unsigned errors between 0.1 and 0.2 eV. Among the self-energy approximations that neglect off-diagonal elements in the canonical, Hartree-Fock orbital basis, the P3 method for electron affinities, and the P3+ method for ionization potentials provide the best combination of accuracy and computational efficiency. For approximations that consider the full self-energy matrix, the NR2 methods offer the best performance. The P3+ and NR2 methods successfully identify the correct symmetry label of the lowest cationic state in two cases, naphthalenedione and benzoquinone, where some other methods fail. PMID:26730459

  1. Effects of ionizing radiation on the developing embryo and fetus: a review. Final report

    SciTech Connect

    Hoffman, D.A.; Felten, R.P.; Cyr, W.H.

    1981-08-01

    A general review of the literature dealing with effects of ionizing radiation on the developing embryo and fetus. Encompasses both experimental and epidemiological data based on the age of the organism at exposure, with major emphasis on exposure during pregnancy. An appendix presents this information in table format. This review consists of three main sections: experimental, genetic, and epidemiological. These sections are organized according to the age of the organism at the time of irradiation. Data are presented by period of development and endpoints observed. In addition to the individual section summaries, an overall summation is presented.

  2. Real-time monitoring of volatile organic compounds using chemical ionization mass spectroscopy: Final report

    SciTech Connect

    Thornberg, S.M.; Mowry, C.D.; Keenan, M.R.; Bender, S.F.A.; Owen, T.

    1997-04-01

    Volatile organic compound (VOC) emission to the atmosphere is of great concern to semiconductor manufacturing industries, research laboratories, the public, and regulatory agencies. Some industries are seeking ways to reduce emissions by reducing VOCs at the point of use (or generation). This paper discusses the requirements, design, calibration, and use of a sampling inlet/quadrupole mass spectrometer system for monitoring VOCs in a semiconductor manufacturing production line. The system uses chemical ionization to monitor compounds typically found in the lithography processes used to manufacture semiconductor devices (e.g., acetone, photoresist). The system was designed to be transportable from tool to tool in the production line and to give the operator real-time feedback so the process(es) can be adjusted to minimize VOC emissions. Detection limits ranging from the high ppb range for acetone to the low ppm range fore other lithography chemicals were achieved using chemical ionization mass spectroscopy at a data acquisition rate of approximately 1 mass spectral scan (30 to 200 daltons) per second. A demonstration of exhaust VOC monitoring was performed at a working semiconductor fabrication facility during actual wafer processing.

  3. Two-photon ionization of helium studied with the multiconfigurational time-dependent Hartree-Fock method

    SciTech Connect

    Hochstuhl, David; Bonitz, Michael

    2011-02-28

    The multiconfigurational time-dependent Hartree-Fock method (MCTDHF) is applied for simulations of the two-photon ionization of helium. We present results for the single and double ionizations from the ground state for photon energies in the nonsequential regime and compare them to direct solutions of the Schroedinger equation using the time-dependent (full) configuration interaction (TDCI) method. We find that the single ionization is accurately reproduced by MCTDHF, whereas the double ionization results correctly capture the main trends of TDCI.

  4. Semiclassical complex-time method for tunneling ionization: Molecular suppression and orientational dependence

    SciTech Connect

    Gallup, Gordon A.; Fabrikant, Ilya I.

    2010-03-15

    We apply a previously developed semiclassical complex time method to the calculation of tunneling ionization of several diatomic molecules and CO{sub 2}. We investigate the presence or absence of the molecular suppression effect by calculating ionization rates of N{sub 2} versus Ar, O{sub 2} versus Xe, F{sub 2} versus Ar, and CO versus Kr. Comparisons with other theories, including the molecular-orbital-Ammosov-Delone-Krainov (MO-ADK) model and the strong-field approximation, are given. We also analyze the dependence of the ionization rate on the angle {theta}{sub F} between the molecular axis and the field direction. The theoretical results agree quite well with experiment for N{sub 2} and O{sub 2} but give too low a value of the peak angle {theta}{sub F} for CO{sub 2}. Our calculations give small values of the ionization rates for O{sub 2} and CO{sub 2} at {theta}{sub F}=0 and 90 deg., in agreement with experiment. Other calculations, including the MO-ADK model and methods involving a numerical integration of the time-dependent Schroedinger equation, exhibit substantially weaker suppression at these angles.

  5. A precise ionization method for determination of the energy deposited in small sites of irradiated objects

    SciTech Connect

    Bigildeev, E.A.; Lappa, A.V.

    1994-09-01

    The ionization method for determination of the energy deposited in sensitive sites of irradiated objects is usually used with the assumption that deposited energy is directly proportional to the number of ionization in a site. This assumption fails in two cases important for nanometer-sized sites: (1) when the fluctuation characteristics of deposited energy such as higher moments, probability distributions, etc. are determined instead of the mean value; (2) when the radiation field in a site is spatially non-uniform. In this paper both cases are investigated. Exact formulae connecting energy and ionization quantities (moments, cumulants, probability distributions) are established as well as practical procedures to obtain energy quantities from those of ionization. The validity of the direct proportionality principle is analyzed and approximate methods to correct it are propose. Some microdosimetric results are presented. The solution of these problems required that we refine some known notions and introduce new terms. In particular, in the paper the necessity of distinguishing two distinct types of events and correspondingly two sets of microdosimetric quantities is noted; new radiation parameters such as the fluctuation W value and non-equivalence factor for the events are defined and investigated numerically. 12 refs., 5 figs.

  6. A novel method involving Matlab coding to determine the distribution of a collimated ionizing radiation beam

    NASA Astrophysics Data System (ADS)

    Ioan, M.-R.

    2016-08-01

    In ionizing radiation related experiments, precisely knowing of the involved parameters it is a very important task. Some of these experiments are involving the use of electromagnetic ionizing radiation such are gamma rays and X rays, others make use of energetic charged or not charged small dimensions particles such are protons, electrons, neutrons and even, in other cases, larger accelerated particles such are helium or deuterium nuclei are used. In all these cases the beam used to hit an exposed target must be previously collimated and precisely characterized. In this paper, a novel method to determine the distribution of the collimated beam involving Matlab coding is proposed. The method was implemented by using of some Pyrex glass test samples placed in the beam where its distribution and dimension must be determined, followed by taking high quality pictures of them and then by digital processing the resulted images. By this method, information regarding the doses absorbed in the exposed samples volume are obtained too.

  7. Direct Delta-MBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers

    SciTech Connect

    Beste, Ariana; Vazquez-Mayagoitia, Alvaro; Ortiz, J. Vincent

    2013-01-01

    A direct method (D-Delta-MBPT(2)) to calculate second-order ionization potentials (IPs), electron affinities (EAs), and excitation energies is developed. The Delta-MBPT(2) method is defined as the correlated extension of the Delta-HF method. Energy differences are obtained by integrating the energy derivative with respect to occupation numbers over the appropriate parameter range. This is made possible by writing the second-order energy as a function of the occupation numbers. Relaxation effects are fully included at the SCF level. This is in contrast to linear response theory, which makes the D-Delta-MBPT(2) applicable not only to single excited but also higher excited states. We show the relationship of the D-Delta-MBPT(2) method for IPs and EAs to a second-order approximation of the effective Fock-space coupled-cluster Hamiltonian and a second-order electron propagator method. We also discuss the connection between the D-Delta-MBPT(2) method for excitation energies and the CIS-MP2 method. Finally, as a proof of principle, we apply our method to calculate ionization potentials and excitation energies of some small molecules. For IPs, the Delta-MBPT(2) results compare well to the second-order solution of the Dyson equation. For excitation energies, the deviation from EOM-CCSD increases when correlation becomes more important. When using the numerical integration technique, we encounter difficulties that prevented us from reaching the Delta-MBPT(2) values. Most importantly, relaxation beyond the Hartree Fock level is significant and needs to be included in future research.

  8. Alternate cleaning methods for LCCAs. Final report

    SciTech Connect

    Adams, B.E.

    1993-04-01

    The purpose of this project was to evaluate DI water followed by isopropyl alcohol (IPA) cleaning and no cleaning of leadless chip carriers (LCCs). Both environmentally safe methods were to be tested against the current chlorofluorocarbon (CFC) material cleaning baseline. Several experiments were run to compare production and electrical yields of LCCs cleaned by all three methods. The critical process steps most affected by cleaning were wire bonding, sealing, particle induced noise detection (PIND), moisture content, and electrical. Yields for the experimental lots cleaned by CFC, DI water plus IPA, and no cleaning were 56%, 72%, and 75%, respectively. The overall results indicated that vapor degreasing/ultrasonic cleaning in CFCs could be replaced by the aqueous method. No cleaning could also be considered if an effective dry method of particle removal could be developed.

  9. Headspace gas chromatography-flame ionization detector method for organic solvent residue analysis in dietary supplements.

    PubMed

    Jeong, Mijeong Lee; Zahn, Michael; Trinh, Thao; Jia, Qi; Ma, Wenwen

    2006-01-01

    An analytical method has been developed for the identification and quantification of 20 organic solvent residues in dietary supplements. The method utilizes a headspace sampler interfaced with gas chromatography and flame ionization detection. With split injection (5:1) and a DB-624 column, most of the organic solvents are separated in 9 min. The method has been validated and was found to be relatively simple and fast, and it can be applied to most common organic solvent residues. With the mass detector, the method was able to identify organic solvents beyond the 20 standards tested. PMID:17225592

  10. Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes

    SciTech Connect

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Jarrell, Mark; Moreno, Juana; Shelton, William A.

    2015-11-05

    Polyacenes have attracted considerable attention due to their use in organic based optoelectronic materials. Polyacenes are polycyclic aromatic hydrocarbons composed of fused benzene rings. Key to understanding and design of new functional materials is an understanding of their excited state properties starting with their electron affinity (EA) and ionization potential (IP). We have developed a highly accurate and com- putationally e*fficient EA/IP equation of motion coupled cluster singles and doubles (EA/IP-EOMCCSD) method that is capable of treating large systems and large basis set. In this study we employ the EA/IP-EOMCCSD method to calculate the electron affinity and ionization potential of naphthalene, anthracene, tetracene, pentacene, hex- acene and heptacene. We have compared our results with other previous theoretical studies and experimental data. Our EA/IP results are in very good agreement with experiment and when compared with the other theoretical investigations our results represent the most accurate calculations as compared to experiment.

  11. Genetic variation in resistance to ionizing radiation. Final report, January 1, 1990--December 31, 1992

    SciTech Connect

    Ayala, F.J.

    1992-12-31

    Results of an investigation of the gene coding for Cu, Zn superoxide dismutase (Sod) in Drosophila melanogaster seeking to understand the enzyme`s role in cell protection against ionizing radiation are reported. Components of the investigation include molecular characterization of the gene; measuring the response of different genotypes to increasing levels of radiation; and investigation of the processes that maintain the Sod polymorphism in populations. While two alleles, S and F, are commonly found at the Sod locus in natural populations of D. melanogaster we have isolated from a natural population a null (CA1) mutant that yields only 3.5% of normal SOD activity. The S, F, and CA1 alleles provide a model system to investigate SOD-dependent radioresistance, because each allele yields different levels of SOD, so that S > F >> CAl. The radioprotective effects of SOD can be established by showing protective effects for the various genotypes that correspond to those inequalities. Because the allele variants studied are derived from natural populations, the proposed investigation avoids problems that arise when mutants obtained my mutagenesis are used. Moreover, each allele is studied in multiple genetic backgrounds, so that we correct for effects attributable to other loci by randomizing these effects.

  12. Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.

    PubMed

    Śmiga, Szymon; Della Sala, Fabio; Buksztel, Adam; Grabowski, Ireneusz; Fabiano, Eduardo

    2016-08-15

    One important property of Kohn-Sham (KS) density functional theory is the exact equality of the energy of the highest occupied KS orbital (HOMO) with the negative ionization potential of the system. This exact feature is out of reach for standard density-dependent semilocal functionals. Conversely, accurate results can be obtained using orbital-dependent functionals in the optimized effective potential (OEP) approach. In this article, we investigate the performance, in this context, of some advanced OEP methods, with special emphasis on the recently proposed scaled-opposite-spin OEP functional. Moreover, we analyze the impact of the so-called HOMO condition on the final quality of the HOMO energy. Results are compared to reference data obtained at the CCSD(T) level of theory. © 2016 Wiley Periodicals, Inc. PMID:27357413

  13. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    SciTech Connect

    McKechnie, Scott; Booth, George H.; Cohen, Aron J.; Cole, Jacqueline M.

    2015-05-21

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  14. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies.

    PubMed

    McKechnie, Scott; Booth, George H; Cohen, Aron J; Cole, Jacqueline M

    2015-05-21

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared. PMID:26001454

  15. Halocarbon refrigerant detection methods. Final report

    SciTech Connect

    Tapscott, R.E.; Sohn, C.W.

    1996-01-01

    The Montreal Protocol and the U.S. Clean Air Act limit the production of ozone-depleting substances, including many refrigerants. Three options for cost-effectively phasing out these refrigerants from Army installations are: (1) refrigerant containment, (2) retrofit conversion to accommodate alternative refrigerant, and (3) replacement with cooling systems using alternative refrigerant. This report contributes to the first option by identifying and assessing methods to detect chlorofluorocarbon (CFC), hydrochlorofluorocarbon (HCFC) and hydrofluorocarbon (HFC) refrigerants that leak from air-conditioning and refrigeration systems. As background, the report describes the relevant sections of the Montreal Protocol and the Clean Air Act, and gives an overview of refrigerants. This is followed by a description of the technologies used in refrigerant leak detection, and a survey of detector types available and their price ranges. Appendixes provide an extensive list of detector products and their specifications, plus manufacturer addresses and phone numbers.

  16. Development of quantitative laser ionization mass spectrometry (LIMS). Final report, 1 Aug 87-1 Jan 90

    SciTech Connect

    Odom, R.W.

    1991-06-04

    The objective of the research was to develop quantitative microanalysis methods for dielectric thin films using the laser ionization mass spectrometry (LIMS) technique. The research involved preparation of thin (5,000 A) films of SiO2, Al2O3, MgF2, TiO2, Cr2O3, Ta2O5, Si3N4, and ZrO2, and doping these films with ion implant impurities of 11B, 40Ca, 56Fe, 68Zn, 81Br, and 121Sb. Laser ionization mass spectrometry (LIMS), secondary ion mass spectrometry (SIMS) and Rutherford backscattering spectrometry (RBS) were performed on these films. The research demonstrated quantitative LIMS analysis down to detection levels of 10-100 ppm, and led to the development of (1) a compound thin film standards product line for the performing organization, (2) routine LIMS analytical methods, and (3) the manufacture of high speed preamplifiers for time-of-flight mass spectrometry (TOF-MS) techniques.

  17. Ionization in liquids. Final technical report, November 1, 1993--December 31, 1995

    SciTech Connect

    Bakale, G.

    1996-03-29

    The objective of these studies which began in 1993 was to provide new information on electron and ion transport and reactions in model liquids and biomimetic systems that is pertinent to the roles of charged species in inducing radiobiological damage and to elucidate the interrelationship among the carcinogenicity, mutagenicity and electrophilicity of chemicals. This final report summarizes research efforts in the following areas: electrons in biological systems; and electron and ion transport and reactions in model liquids. In biological systems attention was focused on the following: excess electrons as probes of carcinogen electrophilicity; cost effectiveness of k{sub e} as a carcinogen-screening test; and conversion of k{sub e} to a carcinogen-screening electronic device. In model liquids, research was focused on two areas. The first investigated radiation-induced dimerization of fullerenes. The second area studied radiolytic synthesis of fullerene derivatives.

  18. Apparatus and method for the simultaneous detection of neutrons and ionizing electromagnetic radiation

    DOEpatents

    Bell, Zane W.

    2000-01-01

    A sensor for simultaneously detecting neutrons and ionizing electromagnetic radiation comprising: a sensor for the detection of gamma radiation, the sensor defining a sensing head; the sensor further defining an output end in communication with the sensing head; and an exterior neutron-sensitive material configured to form around the sensing head; wherein the neutron-sensitive material, subsequent to the capture of the neutron, fissions into an alpha-particle and a .sup.7 Li ion that is in a first excited state in a majority of the fissions, the first excited state decaying via the emission of a single gamma ray at 478 keV which can in turn be detected by the sensing head; and wherein the sensing head can also detect the ionizing electromagnetic radiation from an incident radiation field without significant interference from the neutron-sensitive material. A method for simultaneously detecting neutrons and ionizing electromagnetic radiation comprising the steps of: providing a gamma ray sensitive detector comprising a sensing head and an output end; conforming an exterior neutron-sensitive material configured to form around the sensing head of the detector; capturing neutrons by the sensing head causing the neutron-sensitive material to fission into an alpha-particle and a .sup.7 Li ion that is in a first excited state in a majority of the fissions, the state decaying via the emission of a single gamma ray at 478 keV; sensing gamma rays entering the detector through the neutron-sensitive material; and producing an output through a readout device coupled to the output end; wherein the detector provides an output which is proportional to the energy of the absorbed ionizing electromagnetic radiation.

  19. Impact of different ionization methods on the molecular assignments of asphaltenes by FT-ICR mass spectrometry.

    PubMed

    Gaspar, Andras; Zellermann, Elio; Lababidi, Sami; Reece, Jennifer; Schrader, Wolfgang

    2012-06-19

    Over the years, ultrahigh resolution mass spectrometry has successfully illustrated the extreme complexity of crude oil and related solubility or polarity based fractions on a molecular level. However, the applied ionization technique greatly influences the outcome and may provide misleading information. In this work, we investigate the atmospheric pressure laser ionization (APLI) technique coupled with Fourier transform ion cyclotron resonance mass spectrometer to analyze the asphaltene fraction of a crude oil. These results were compared to data obtained by using other existing atmospheric pressure ionization methods. Furthermore elemental analysis and solid state NMR were used to obtain the bulk characteristics of the asphaltene sample. The results of the different ionization techniques were compared with the bulk properties in order to describe the potential discrimination effects of the ionization techniques that were observed. The results showed that APLI expands the range of the assigned molecules, while retaining information already observed with the generally used ion sources. PMID:22607608

  20. Higher-Order Equation-of-Motion Coupled-Cluster Methods for Ionization Processes

    SciTech Connect

    Kamiya, Muneaki; Hirata, So

    2006-08-21

    Compact algebraic equations defining the equation-of-motion coupled-cluster (EOM-CC) methods for ionization potentials (IP-EOM-CC) have been derived and computer implemented by virtue of a symbolic algebra system largely automating these processes. Models with connected cluster excitation operators truncated after double, triple, or quadruple level and with linear ionization operators truncated after two-hole-one-particle (2h1p), three-hole-two-particle (3h2p), or four-hole-three-particle (4h3p) level (abbreviated as IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively) have been realized into parallel algorithms taking advantage of spin, spatial, and permutation symmetries with optimal size dependence of the computational costs. They are based on spin-orbital formalisms and can describe both {alpha} and {beta} and ionizations from open-shell (doublet, triplet, etc.) reference states into ionized states with various spin magnetic quantum numbers. The application of these methods to Koopmans and satellite ionizations of N{sub 2} and CO (with the ambiguity due to finite basis sets eliminated by extrapolation) has shown that IP-EOM-CCSD frequently accounts for orbital relaxation inadequately and displays errors exceeding a couple of eV. However, these errors can be systematically reduced to tenths or even hundredths of an eV by IP-EOM-CCSDT or CCSDTQ. Comparison of spectroscopic parameters of the FH{sup +} and NH{sup +} radicals between IP-EOM-CC and experiments has also underscored the importance of higher-order IP-EOM-CC treatments. For instance, the harmonic frequencies of the {tilde A} {sup 2}{Sigma}{sup -} state of NH{sup +}+ are predicted to be 1285, 1723, and 1705 cm{sup -1} by IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively, as compared to the observed value of 1707 cm{sup -1}. The small adiabatic energy separation (observed 0.04 eV) between the {tilde X} {sup 2}II and {tilde a} {sup 4}{sigma}{sup -} states of NH{sup +} also requires IP-EOM-CCSDTQ for a quantitative

  1. A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials

    NASA Astrophysics Data System (ADS)

    Wälz, Gero; Usvyat, Denis; Korona, Tatiana; Schütz, Martin

    2016-02-01

    We present a hierarchy of local coupled cluster (CC) linear response (LR) methods to calculate ionization potentials (IPs), i.e., excited states with one electron annihilated relative to a ground state reference. The time-dependent perturbation operator V(t), as well as the operators related to the first-order (with respect to V(t)) amplitudes and multipliers, thus are not number conserving and have half-integer particle rank m. Apart from calculating IPs of neutral molecules, the method offers also the possibility to study ground and excited states of neutral radicals as ionized states of closed-shell anions. It turns out that for comparable accuracy IPs require a higher-order treatment than excitation energies; an IP-CC LR method corresponding to CC2 LR or the algebraic diagrammatic construction scheme through second order performs rather poorly. We therefore systematically extended the order with respect to the fluctuation potential of the IP-CC2 LR Jacobian up to IP-CCSD LR, keeping the excitation space of the first-order (with respect to V(t)) cluster operator restricted to the m = /1 2 ⊕ /3 2 subspace and the accuracy of the zero-order (ground-state) amplitudes at the level of CC2 or MP2. For the more expensive diagrams beyond the IP-CC2 LR Jacobian, we employ local approximations. The implemented methods are capable of treating large molecular systems with hundred atoms or more.

  2. Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes

    NASA Astrophysics Data System (ADS)

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Jarrell, Mark; Moreno, Juana; Shelton, William A.

    2015-11-01

    Polyacenes have attracted considerable attention due to their various applications in organic optoelectronic materials. This study focuses on linear polyacenes and their electron affinity (EA) and ionization potential (IP) properties. We have employed our recent implementation of EA/IP equation of motion coupled cluster singles and doubles (EA/IP-EOMCCSD) methods which are accurate, computationally efficient and are capable of treating large systems employing reasonable basis sets size. The EA/IP results obtained for naphthalene, anthracene, tetracene, pentacene, hexacene and heptacene are in a good agreement with experiment. Comparison between quality of excitation energies obtained from IP-EOMCCSD and EE-EOMCCSD formalisms were also studied.

  3. Comparison of pencil-type ionization chamber calibration results and methods between dosimetry laboratories.

    PubMed

    Hourdakis, Costas J; Büermann, Ludwig; Ciraj-Bjelac, Olivera; Csete, Istvan; Delis, Harry; Gomola, Igor; Persson, Linda; Novak, Leos; Petkov, Ivailo; Toroi, Paula

    2016-01-01

    A comparison of calibration results and procedures in terms of air kerma length product, PKL, and air kerma, K, was conducted between eight dosimetry laboratories. A pencil-type ionization chamber (IC), generally used for computed tomography dose measurements, was calibrated according to three calibration methods, while its residual signal and other characteristics (sensitivity profile, active length) were assessed. The results showed that the "partial irradiation method" is the preferred method for the pencil-type IC calibration in terms of PKL and it could be applied by the calibration laboratories successfully. Most of the participating laboratories achieved high level of agreement (>99%) for both dosimetry quantities (PKL and K). Estimated relative standard uncertainties of comparison results vary among laboratories from 0.34% to 2.32% depending on the quantity, beam quality and calibration method applied. Detailed analysis of the assigned uncertainties have been presented and discussed. PMID:26508013

  4. Drug detection and quantification directly from tissue using novel ionization methods for mass spectrometry.

    PubMed

    Wang, Beixi; Dearring, Chenelle L; Wager-Miller, James; Mackie, Ken; Trimpin, Sarah

    2015-01-01

    Solvent assisted ionization inlet (SAII) and matrix assisted ionization vacuum (MAIV) were used to quantify rapidly an antipsychotic drug, clozapine, directly from surfaces with minimal sample preparation. This simple surface analysis method based on SAII- and MAIV-mass spectrometry (MS) was developed to allow the detection of endogenous lipids, metabolites, and clozapine directly from sections of mouse brain tissue. A rapid surface assessment was achieved by SAII with the assistance of heat applied to the mass spectrometer inlet. MAIV provided an improved reproducibility without the need of a heated inlet. In addition, isotope dilution and standard addition were used without sample clean-up, and the results correlate well with liquid chromatography tandem MS using sample work-up. Using the simple surface methods, standard solutions containing clozapine and a deuterated internal standard (clozapine-d8) at different concentration ratios were used in the extraction and quantification of clozapine from brain tissue sections of a drug-treated mouse using different tissue thicknesses. The amount of clozapine extracted by these surface methods was independent of tissue thickness. PMID:26307700

  5. Drug Detection and Quantification Directly from Tissue using Novel Ionization Methods for Mass Spectrometry

    PubMed Central

    Wang, Beixi; Dearring, Chenelle L.; Wager-Miller, James; Mackie, Ken; Trimpin, Sarah

    2016-01-01

    Solvent assisted ionization inlet (SAII) and matrix assisted ionization vacuum (MAIV) were used to rapidly quantify an antipsychotic drug, clozapine, directly from surfaces with minimal sample preparation. This simple surface analysis method based on SAII- and MAIV-mass spectrometry (MS) was developed to allow detection of endogenous lipids, metabolites, and clozapine directly from mouse brain tissue sections. Rapid surface assessment was achieved by SAII with the assistance of heat on the mass spectrometer inlet, and MAIV showed capability on heat-limited instruments with better reproducibility. In addition, isotope dilution and standard addition were used without sample clean-up, and the results correlate well to liquid chromatography (LC)-tandem MS with sample work-up. Using the simple surface methods, standard solutions containing clozapine and deuterated sample (clozapine-d8) at different concentration ratios were used to extract and quantify clozapine from brain tissue sections of drug-treated mouse at different thicknesses. The amount of clozapine extracted by these surface methods was independent of tissue thickness. PMID:26307700

  6. Calculations of molecular ionization energies using a self-consistent-charge Hartree-Fock-Slater method

    NASA Technical Reports Server (NTRS)

    Rosen, A.; Ellis, D. E.; Adachi, H.; Averill, F. W.

    1976-01-01

    A numerical-variational method for performing self-consistent molecular calculations in the Hartree-Fock-Slater (HFS) model is presented. Molecular wavefunctions are expanded in terms of basis sets constructed from numerical HFS solutions of selected one-center atomlike problems. Binding energies and wavefunctions for the molecules are generated using a discrete variational method for a given molecular potential. In the self-consistent-charge (SCC) approximation to the complete self-consistent-field (SCF) method, results of a Mulliken population analysis of the molecular eigenfunctions are used in each iteration to produce 'atomic' occupation numbers. The simplest SCC potential is then obtained from overlapping spherical atomlike charge distributions. Molecular ionization energies are calculated using the transition-state procedure; results are given for CO, H2O, H2S, AlCl, InCl, and the Ni5O surface complex. Agreement between experimental and theoretical ionization energies for the free-molecule valence levels is generally within 1 eV. The simple SCC procedure gives a reasonably good approximation to the molecular potential, as shown by comparison with experiment, and with complete SCF calculations for CO, H2O, and H2S.

  7. Unexpected observation of ion suppression in a liquid chromatography/atmospheric pressure chemical ionization mass spectrometric bioanalytical method.

    PubMed

    Sangster, Tim; Spence, Mike; Sinclair, Peta; Payne, Richard; Smith, Christopher

    2004-01-01

    Ion suppression is a well-known phenomenon in electrospray ionization (ESI) mass spectrometry. These suppression effects have been shown to adversely affect the accuracy and precision of quantitative bioanalytical methods using ion spray. Such suppression effects have not been as well defined in atmospheric pressure chemical ionization (APCI) and there is some debate whether these effects actually occur in the ionization process using APCI. Here an example is described where clear ion suppression was observed during studies on a model compound and three metabolites using APCI liquid chromatography/tandem mass spectrometry (LC/MS/MS). PMID:15174192

  8. Method for calculating multiphoton above-threshold processes in atoms: Two-photon above-threshold ionization

    SciTech Connect

    Manakov, N. L. Marmo, S. I.; Sviridov, S. A.

    2009-04-15

    The two-photon above-threshold ionization of atoms is calculated using numerical algorithms of the Pade approximation in the model-potential method with the Coulomb asymptotics. The total and differential cross sections of the above-threshold ionization of helium and alkali metal atoms by elliptically polarized radiation are presented. The dependence of the angular distribution of photoelectrons on the sign of the ellipticity of radiation (the elliptic dichroism phenomenon) is analyzed in the above-threshold frequency range.

  9. Claims based on exposure to ionizing radiation (prostate cancer and any other cancer)--VA. Final rule.

    PubMed

    1998-09-24

    This document amends the Department of Veterans Affairs (VA) adjudication regulations concerning compensation for diseases claimed to be the result of exposure to ionizing radiation. This amendment implements a decision by the Secretary of Veterans Affairs that, based on all evidence currently available to him, prostate cancer and any other cancers may be induced by ionizing radiation. The intended effect of this action is to relieve veterans, or their survivors, seeking benefits under the provisions of the Veterans' Dioxin and Radiation Exposure Compensation Standards Act of the burden of having to submit evidence that a veteran's prostate cancer or any other cancer may have been induced by ionizing radiation. PMID:10185808

  10. Aliphatic and aromatic amines in atmospheric aerosol particles: comparison of three ionization techniques in liquid chromatography-mass spectrometry and method development.

    PubMed

    Ruiz-Jiménez, José; Hautala, Sanna; Parshintsev, Jevgeni; Laitinen, Totti; Hartonen, Kari; Petäjä, Tuukka; Kulmala, Markku; Riekkola, Marja-Liisa

    2012-08-15

    A complete methodology was developed for the determination of ten aliphatic and nine aromatic amines in atmospheric aerosol particles. Before the liquid chromatography - tandem mass spectrometric separation and determination, the derivatization reaction of the analytes using dansyl chloride was accelerated by ultrasounds. From three different ionization techniques studied electrospray ionization was superior in terms of sensitivity, linearity, repeatability and reproducibility over atmospheric pressure chemical ionization and photoionization for the target analytes. The method developed was validated for the gas phase, 30 nm and total suspended atmospheric aerosol particles. The method quantification limits ranged between 1.8 and 71.7 pg. The accuracy and the potential matrix effects were evaluated using a standard addition methodology. Recoveries from 92.1% to 109.1%, the repeatability from 0.6% to 8.4% and the reproducibility from 2.3% to 9.8% were obtained. The reliability of the methodology was proved by the statistical evaluation. Finally, the developed methodology was applied to the determination of the target analytes in eight size separated ultrafine particulate (Dp=30±4 nm) samples and in eight total suspended particulate samples collected at the SMEAR II station. The mean concentrations for aliphatic amines were between 0.01 and 42.67 ng m(-3) and for aromatic amines between 0.02 and 1.70 ng m(-3). Thirteen amines were quantified for the first time in 30 nm aerosol particles. PMID:22841047

  11. The double ionization of H{sub 2} by fast electron impact: Influence of the final state electron-electron correlation

    SciTech Connect

    Chuluunbaatar, O. Gusev, A. A.; Joulakian, B. B.

    2013-02-15

    We have determined fully differential cross sections of the (e, 3e) double ionization of H{sub 2} by employing correlated initial- and final-state wave functions. We have constructed for the description of the two slow ejected electrons a symmetrized product of a correlation function and two-center continuum wave functions, which fulfill the correct boundary conditions asymptotically up to the order O((kr){sup -2}). We have shown that the introduction of the correlated part of the final-state wave function improves the results on the (e, 3-1e) of H{sub 2}.

  12. The computation of ionization potentials for second-row elements by ab initio and density functional theory methods

    SciTech Connect

    Jursic, B.S.

    1996-12-31

    Up to four ionization potentials of elements from the second-row of the periodic table were computed using the ab initio (HF, MP2, MP3, MP4, QCISD, GI, G2, and G2MP2) and DFT (B3LY, B3P86, B3PW91, XALPHA, HFS, HFB, BLYP, BP86, BPW91, BVWN, XAPLY, XAP86, XAPW91, XAVWN, SLYR SP86, SPW91 and SVWN) methods. In all of the calculations, the large 6-311++G(3df,3pd) gaussian type of basis set was used. The computed values were compared with the experimental results and suitability of the ab initio and DFF methods were discussed, in regard to reproducing the experimental data. From the computed ionization potentials of the second-row elements, it can be concluded that the HF ab initio computation is not capable of reproducing the experimental results. The computed ionization potentials are too low. However, by using the ab initio methods that include electron correlation, the computed IPs are becoming much closer to the experimental values. In all cases, with the exception of the first ionization potential for oxygen, the G2 computation result produces ionization potentials that are indistinguishable from the experimental results.

  13. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods.

    PubMed

    Knight, Joseph W; Wang, Xiaopeng; Gallandi, Lukas; Dolgounitcheva, Olga; Ren, Xinguo; Ortiz, J Vincent; Rinke, Patrick; Körzdörfer, Thomas; Marom, Noa

    2016-02-01

    The performance of different GW methods is assessed for a set of 24 organic acceptors. Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for the vertical ionization potentials (IPs) and electron affinities (EAs), extrapolated to the complete basis set limit. Additional comparisons are made to experimental data, where available. We consider fully self-consistent GW (scGW), partial self-consistency in the Green's function (scGW0), non-self-consistent G0W0 based on several mean-field starting points, and a "beyond GW" second-order screened exchange (SOSEX) correction to G0W0. We also describe the implementation of the self-consistent Coulomb hole with screened exchange method (COHSEX), which serves as one of the mean-field starting points. The best performers overall are G0W0+SOSEX and G0W0 based on an IP-tuned long-range corrected hybrid functional with the former being more accurate for EAs and the latter for IPs. Both provide a balanced treatment of localized vs delocalized states and valence spectra in good agreement with photoemission spectroscopy (PES) experiments. PMID:26731609

  14. Double ionization of helium by fast electrons with the Generalized Sturmian Functions method

    NASA Astrophysics Data System (ADS)

    Ambrosio, M. J.; Colavecchia, F. D.; Gasaneo, G.; Mitnik, D. M.; Ancarani, L. U.

    2015-03-01

    The double ionization of helium by high energy electron impact is studied. The corresponding four-body Schrödinger equation is transformed into a set of driven equations containing successive orders in the projectile-target interaction. The first order driven equation is solved with a generalized Sturmian functions approach. The transition amplitude, extracted from the asymptotic limit of the first order solution, is equivalent to the familiar first Born approximation. Fivefold differential cross sections are calculated for (e, 3e) processes within the high incident energy and small momentum transfer regimes. The results are compared with other numerical methods, and with the only absolute experimental data available. Our cross sections agree in shape and magnitude with those of the convergent close coupling method for the (10+10) eV and (4+4) eV emission energies. To date this had not been achieved by any two different numerical schemes when solving the three-body continuum problem for the fast projectile (e, 3e) process. Though agreement with the experimental data, in particular with respect to the magnitude, is not achieved, our findings partly clarify a long standing puzzle.

  15. Effects of Ionizing Radiation on Biological Molecules—Mechanisms of Damage and Emerging Methods of Detection

    PubMed Central

    Reisz, Julie A.; Bansal, Nidhi; Qian, Jiang; Zhao, Weiling

    2014-01-01

    Abstract Significance: The detrimental effects of ionizing radiation (IR) involve a highly orchestrated series of events that are amplified by endogenous signaling and culminating in oxidative damage to DNA, lipids, proteins, and many metabolites. Despite the global impact of IR, the molecular mechanisms underlying tissue damage reveal that many biomolecules are chemoselectively modified by IR. Recent Advances: The development of high-throughput “omics” technologies for mapping DNA and protein modifications have revolutionized the study of IR effects on biological systems. Studies in cells, tissues, and biological fluids are used to identify molecular features or biomarkers of IR exposure and response and the molecular mechanisms that regulate their expression or synthesis. Critical Issues: In this review, chemical mechanisms are described for IR-induced modifications of biomolecules along with methods for their detection. Included with the detection methods are crucial experimental considerations and caveats for their use. Additional factors critical to the cellular response to radiation, including alterations in protein expression, metabolomics, and epigenetic factors, are also discussed. Future Directions: Throughout the review, the synergy of combined “omics” technologies such as genomics and epigenomics, proteomics, and metabolomics is highlighted. These are anticipated to lead to new hypotheses to understand IR effects on biological systems and improve IR-based therapies. Antioxid. Redox Signal. 21: 260–292. PMID:24382094

  16. Computation of axisymmetric and ionized hypersonic flows using particle and continuum methods

    NASA Technical Reports Server (NTRS)

    Boyd, Iain D.; Gokcen, Tahir

    1994-01-01

    Comparisons between particle and continuum simulations of hypersonic near-continuum flows are presented. The particle approach employs the direct simulation Monte Carlo (DSMC) method, and the continuum approach solves the appropriate equations of fluid flow. Both simulations have thermochemistry models for air implemented including ionization. A new axisymmetric DSMC code that is efficiently vectorized is developed for this study. In this DSMC code, particular attention is paid to matching the relaxation rates employed in the continuum approach. This investigation represents a continuum of a previous study that considered thermochemical relaxation in one-dimensional shock waves of nitrogen. Comparison of the particle and continuum methods is first made for an axisymmetric blunt-body flow of air at 7 km/s. Very good agreement is obtained for the two solutions. The two techniques also compare well for a one-dimensional shock wave in air at 10 km/s. In both applications, the results are found to be sensitive to various aspects of the chemistry model employed.

  17. Computation of axisymmetric and ionized flows using particle and continuum methods

    NASA Technical Reports Server (NTRS)

    Boyd, Iain D.; Gokcen, Tahir

    1993-01-01

    Comparisons between particle and continuum simulations of hypersonic near-continuum flows are presented. The particle approach employs the direct simulation Monte Carlo method (DSMC), and the continuum approach solves the Euler equations. Both simulations have thermochemistry models for air implemented including ionization. A new axisymmetric DSMC code which is efficiently vectorized is developed for this study. In this DSMC code, particular attention is paid to matching the relaxation rates employed in the continuum approach. This investigation represents a continuation of a previous study which considered thermochemical relaxation in one-dimensional shock waves of nitrogen. Comparison of the particle and continuum methods is first made for an axisymmetric blunt-body flow of air at 7 km/s. Very good agreement is obtained for the two solutions. The two techniques also compare well for a one-dimensional shock wave in air at 10 km/s. In both applications, the results are found to be sensitive to various aspects of the chemistry models employed.

  18. The Protonation Site of para-Dimethylaminobenzoic Acid Using Atmospheric Pressure Ionization Methods

    NASA Astrophysics Data System (ADS)

    Chai, Yunfeng; Weng, Guofeng; Shen, Shanshan; Sun, Cuirong; Pan, Yuanjiang

    2015-04-01

    The protonation site of para-dimethylaminobenzoic acid ( p-DMABA) was investigated using atmospheric pressure ionization methods (ESI and APCI) coupled with collision-induced dissociation (CID), nuclear magnetic resonance (NMR), and computational chemistry. Theoretical calculations and NMR experiments indicate that the dimethyl amino group is the preferred site of protonation both in the gas phase and aqueous solution. Protonation of p-DMABA occurs at the nitrogen atom by ESI independent of the solvents and other operation conditions under typical thermodynamic control. However, APCI produces a mixture of the nitrogen- and carbonyl oxygen-protonated p-DMABA when aprotic organic solvents (acetonitrile, acetone, and tetrahydrofuran) are used, exhibiting evident kinetic characteristics of protonation. But using protic organic solvents (methanol, ethanol, and isopropanol) in APCI still leads to the formation of thermodynamically stable N-protonated p-DMABA. These structural assignments were based on the different CID behavior of the N- and O-protonated p-DMABA. The losses of methyl radical and water are the diagnostic fragmentations of the N- and O-protonated p-DMABA, respectively. In addition, the N-protonated p-DMABA is more stable than the O-protonated p-DMABA in CID revealed by energy resolved experiments and theoretical calculations.

  19. Determination of small-field correction factors for cylindrical ionization chambers using a semiempirical method

    NASA Astrophysics Data System (ADS)

    Park, Kwangwoo; Bak, Jino; Park, Sungho; Choi, Wonhoon; Park, Suk Won

    2016-02-01

    A semiempirical method based on the averaging effect of the sensitive volumes of different air-filled ionization chambers (ICs) was employed to approximate the correction factors for beam quality produced from the difference in the sizes of the reference field and small fields. We measured the output factors using several cylindrical ICs and calculated the correction factors using a mathematical method similar to deconvolution; in the method, we modeled the variable and inhomogeneous energy fluence function within the chamber cavity. The parameters of the modeled function and the correction factors were determined by solving a developed system of equations as well as on the basis of the measurement data and the geometry of the chambers. Further, Monte Carlo (MC) computations were performed using the Monaco® treatment planning system to validate the proposed method. The determined correction factors (k{{Q\\text{msr}},Q}{{f\\text{smf}}, {{f}\\text{ref}}} ) were comparable to the values derived from the MC computations performed using Monaco®. For example, for a 6 MV photon beam and a field size of 1  ×  1 cm2, k{{Q\\text{msr}},Q}{{f\\text{smf}}, {{f}\\text{ref}}} was calculated to be 1.125 for a PTW 31010 chamber and 1.022 for a PTW 31016 chamber. On the other hand, the k{{Q\\text{msr}},Q}{{f\\text{smf}}, {{f}\\text{ref}}} values determined from the MC computations were 1.121 and 1.031, respectively; the difference between the proposed method and the MC computation is less than 2%. In addition, we determined the k{{Q\\text{msr}},Q}{{f\\text{smf}}, {{f}\\text{ref}}} values for PTW 30013, PTW 31010, PTW 31016, IBA FC23-C, and IBA CC13 chambers as well. We devised a method for determining k{{Q\\text{msr}},Q}{{f\\text{smf}}, {{f}\\text{ref}}} from both the measurement of the output factors and model-based mathematical computation. The proposed method can be useful in case the MC simulation would not be applicable for the clinical settings.

  20. Ionization suppression effects with condensed phase membrane introduction mass spectrometry: methods to increase the linear dynamic range and sensitivity.

    PubMed

    Duncan, Kyle D; Vandergrift, Gregory W; Krogh, Erik T; Gill, Chris G

    2015-03-01

    Condensed phase membrane introduction mass spectrometry (CP-MIMS) is an online analytical method that allows for the direct, trace level measurement of a wide range of analytes in complex samples. The technique employs a semi-permeable membrane that transfers analytes from a sample into a flowing acceptor solvent, which is directly infused to an atmospheric pressure ionization source, such as electrospray or atmospheric pressure chemical ionization. While CP-MIMS and variants of the technique have been in the literature for nearly a decade, much of the work has focused on instrument development. Few studies have thoroughly addressed quantitative methods related to detection limits, ionization suppression, or linear dynamic range. We examine ionization suppression in the direct rapid quantitation of analytes by CP-MIMS and introduce several analytical strategies to mitigate these effects, including the novel implementation of a continuously infused internal standard in the acceptor phase solvent, and modulation of acceptor phase flow rate. Several representative analytes were used to evaluate this approach with spiked, complex sample matrices, including primary wastewater effluent and artificial urine. Also reported are improved measured detection limits in the low part-per-trillion range, using a 'stopped-flow' acceptor mode. PMID:25800178

  1. Methods for Creation and Detection of Ultra-Strong Artificial Ionization in the Upper Atmosphere (Invited)

    NASA Astrophysics Data System (ADS)

    Bernhardt, P. A.; Siefring, C. L.; Briczinski, S. J.; Kendall, E. A.; Watkins, B. J.; Bristow, W. A.; Michell, R.

    2013-12-01

    The High Frequency Active Auroral Research Program (HAARP) transmitter in Alaska has been used to produce localized regions of artificial ionization at altitudes between 150 and 250 km. High power radio waves tuned near harmonics of the electron gyro frequency were discovered by Todd Pederson of the Air Force Research Laboratory to produce ionosonde traces that looked like artificial ionization layers below the natural F-region. The initial regions of artificial ionization (AI) were not stable but had moved down in altitude over a period of 15 minutes. Recently, artificial ionization has been produced by the 2nd, 3rd, 4th and 6th harmonics transmissions by the HAARP. In march 2013, the artificial ionization clouds were sustained for more the 5 hours using HAARP tuned to the 4 fce at the full power of 3.6 Mega-Watts with a twisted-beam antenna pattern. Frequency selection with narrow-band sweeps and antenna pattern shaping has been employed for optimal generation of AI. Recent research at HAARP has produced the longest lived and denser artificial ionization clouds using HF transmissions at the harmonics of the electron cyclotron frequency and ring-shaped radio beams tailored to prevent the descent of the clouds. Detection of artificial ionization employs (1) ionosonde echoes, (2) coherent backscatter from the Kodiak SuperDARN radar, (3) enhanced ion and plasma line echoes from the HAARP MUIR radar at 400 MHz, (4) high resolution optical image from ground sites, and (5) unique stimulated electromagnetic emissions, and (6) strong UHF and L-Band scintillation induced into trans-ionospheric signals from satellite radio beacons. Future HAARP experiments will determine the uses of long-sustained AI for enhanced HF communications.

  2. Final Report: Symposium on Adaptive Methods for Partial Differential Equations

    SciTech Connect

    Pernice, M.; Johnson, C.R.; Smith, P.J.; Fogelson, A.

    1998-12-10

    OAK-B135 Final Report: Symposium on Adaptive Methods for Partial Differential Equations. Complex physical phenomena often include features that span a wide range of spatial and temporal scales. Accurate simulation of such phenomena can be difficult to obtain, and computations that are under-resolved can even exhibit spurious features. While it is possible to resolve small scale features by increasing the number of grid points, global grid refinement can quickly lead to problems that are intractable, even on the largest available computing facilities. These constraints are particularly severe for three dimensional problems that involve complex physics. One way to achieve the needed resolution is to refine the computational mesh locally, in only those regions where enhanced resolution is required. Adaptive solution methods concentrate computational effort in regions where it is most needed. These methods have been successfully applied to a wide variety of problems in computational science and engineering. Adaptive methods can be difficult to implement, prompting the development of tools and environments to facilitate their use. To ensure that the results of their efforts are useful, algorithm and tool developers must maintain close communication with application specialists. Conversely it remains difficult for application specialists who are unfamiliar with the methods to evaluate the trade-offs between the benefits of enhanced local resolution and the effort needed to implement an adaptive solution method.

  3. Nanospray Desorption Electrospray Ionization: an Ambient Method for Liquid-Extraction Surface Sampling in Mass Spectrometry

    SciTech Connect

    Roach, Patrick J.; Laskin, Julia; Laskin, Alexander

    2010-08-17

    A novel nanospray desorption electrospray ionization (nano-DESI) approach is presented and its analytical applications are demonstrated for trace analysis of complex organic analytes deposited on substrates. In this approach the analyte is probed by a micro-droplet of charged solvent formed at the junction between two capillaries. One primary capillary is used to create and maintain a charged micro-droplet of solvent on the substrate while a second capillary is used to create a self-aspirating nanospray that delivers solvent dissolved analyte to the inlet of a mass spectrometer. This approach enables efficient separation of desorption and ionization events, thus providing better control over transport and ionization of the analyte. In this letter we present the basics of the nano-DESI approach and demonstrate its analytical capabilities. Specifically, we demonstrate significant improvement of the limits of detection and the stability of the signal as compared to the traditional DESI and discuss imaging applications.

  4. Pseudostate methods and differential cross sections for antiproton ionization of atomic hydrogen and helium

    SciTech Connect

    McGovern, M.; Walters, H. R. J.; Assafrao, D.; Mohallem, J. R.; Whelan, Colm T.

    2010-03-15

    A relaxed form of a recent impact parameter coupled pseudostate approximation of McGovern et al. [Phys. Rev. A 79, 042707 (2009)] for calculating differential ionization cross sections is proposed. This greatly eases the computational burden in cases where a range of ejected electron energies has to be considered. The relaxed approximation is tested against exact first Born calculations for antiproton impact on H and nonperturbatively for the highly nonperturbative system of Au{sup 53+} incident upon He. The approximation performs well in these tests. It is shown how, with a little further approximation, the relaxed theory leads to a widely used prescription for the total ionization cross section. Results for differential ionization of H and He by antiprotons are presented. These reveal the growing dominance of the interaction between the antiproton and the target nucleus at low impact energies and show the changing importance of the role of the postcollisional interaction between the antiproton and the ejected electron.

  5. Determination of binding constants by affinity capillary electrophoresis, electrospray ionization mass spectrometry and phase-distribution methods

    PubMed Central

    Chen, Zhi; Weber, Stephen G.

    2008-01-01

    Many methods for determining intermolecular interactions have been described in the literature in the past several decades. Chief among them are methods based on spectroscopic changes, particularly those based on absorption or nuclear magnetic resonance (NMR) [especially proton NMR (1H NMR)]. Recently, there have been put forward several new methods that are particularly adaptable, use very small quantities of material, and do not place severe requirements on the spectroscopic properties of the binding partners. This review covers new developments in affinity capillary electrophoresis, electrospray ionization mass spectrometry (ESI-MS) and phasetransfer methods. PMID:19802330

  6. Differential ionization cross-section calculations for hydrogenic targets with Z⩽4 using a propagating exterior complex scaling method

    NASA Astrophysics Data System (ADS)

    Bartlett, Philip L.; Stelbovics, Andris T.

    2004-04-01

    A propagating exterior complex scaling method, with iterative coupling, has been adapted for the electron impact of charged hydrogenic targets. Using this fully ab initio method for solving the Schrödinger equation, which has no uncontrolled approximations, we present highly accurate total, single-differential, double-differential, and triple-differential cross-section calculations for the electron-impact ionization of hydrogenic targets with nuclear charge Z⩽4 (H, He+ , Li2+ , Be3+ ). For a fixed scaled energy, the total and differential cross sections begin to converge with respect to increasing Z when scaled by Z4 and Z6 , respectively, and converge more rapidly with increasing incident-electron energy. The angular distributions of the differential cross sections change systematically with increasing nuclear charge for energies above the peak total ionization cross section, but for some lower-energy kinematics the triple-differential cross section for charged targets is significantly different from that of atomic hydrogen.

  7. Ultratrace detection of chemical warfare agent simulants using supersonic-molecular-beam, resonance-enhanced multiphoton-ionization, time-of-flight mass spectroscopy. Final report

    SciTech Connect

    Syage, J.A.; Pollard, J.E.; Cohen, R.B.

    1988-02-15

    An ultratrace detection method that offers exceptional selectivity has been developed based on the technique of supersonic molecular beam, resonance enhanced multiphoton ionization, time-of-flight mass spectroscopy (MB/REMPI/TOFMS). Single ion detection capability has given detection limits as low as 300 ppt (dimethyl sulfide). Single vibronic level REMPI of the supercooled molecules in conjunction with TOFMS provides selectivity of 10,000 against chemically similar compounds. Studies were carried out using moist air expansions for a variety of organophosphonate and sulfide chemical warfare agent (CWA) simulant molecules. The preparation of molecules in single vibronic levels by laser excitation in supersonic molecular beams has enabled us to record high resolution spectra of higher excited electronic states showing fully resolved vibrational structure for diisopropyl methylphosphonate (DIMP) and dimethyl sulfide (DMS). VUV absorption spectra have also been recorded for several CWA molecules at ambient temperature, revealing several new electronic states extending up to the ionization threshold.

  8. In vivo mutagenicity and clastogenicity of ionizing radiation in nuclear medicine. Final performance report, January 1, 1989--December 31, 1991

    SciTech Connect

    Kelsey, K.T.

    1991-12-31

    The overall goal of our research was to investigate the mutagenic and clastogenic effects of exposure to low levels of ionizing radiation to human lymphocytes. Principally, we studied hospital patients referred to a nuclear medicine department for diagnostic cardiac imaging and nuclear medicine technologists who administer radionuclides. Emphasis in the first year, as described in the first progress report, was on optimization of the hprt mutation assay, measurement of mutant frequencies in patients imaged with thallium-201, and measurement of mutant frequencies in controls. Emphasis in the second and third years was on measurements of: (1) chromosome aberrations in patients imaged with thallium-201; (2) mutant frequencies in patients imaged with technetium-99; (3) mutant frequencies in nuclear medicine technicians and physical therapists; and (4) mutant frequencies in patients treated for Hodgkins disease with radiotherapy. The completed work has been published and is described below in more detail.

  9. The oncogenic action of ionizing radiation on rat skin. Final progress report, May 1, 1990--April 30, 1992

    SciTech Connect

    Burns, F.J.; Garte, S.J.

    1992-12-31

    The multistage theory of carcinogenesis specifies that cells progress to cancer through a series of discrete, irreversible genetic alterations, but data on radiation-induced cancer incidence in rat skin suggests that an intermediate repairable alteration may occur. Data are presented on cancer induction in rat skin exposed to an electron beam (LET=0.34 keV/{mu}), a neon ion beam (LET=45) or an argon ion beam (LET=125). The rats were observed for tumors at least 78 weeks with squamous and basal cell carcinomas observed. The total cancer yield was fitted by the quadratic equation, and the equation parameters were estimated by linear regression for each type of radiation. Analysis of the DNA from the electron-induced carcinomas indicated that K-ras and/or c-myc oncogenes were activated. In situ hybridization indicated that the cancers contain subpopulations of cells with differing amounts of c-myc and H-ras amplification. The results are consistent with the idea that ionizing radiation produces stable, carcinogenically relevant lesions via 2 repairable events at low LET and via a non-repairable linked event pathway at high LET; either pathway may advance the cell by 1 stage. The proliferative response of rat epidermis following exposure to ionizing radiation was quantified by injection of {sup 14}C-thymidine. The return of these cells to S-phase a second time was detected by a second label ({sup 3}H). When the labeled cells were in G1-phase, the dorsal skin was irradiated with X-rays. All labeling indices were determined. The {sup 14}C labeling index was constant and unaffected by the radiation. The proportion of all cells entering S-phase averaged 3.5% at 18 hr and increased after 44, 52 and 75 hr to average levels of 11.8%, 5. 3%, and 6.6% at 0, 10 and 25 Gy respectively. The proportion of S-phase cells labeled with {sup 14}C increased after 42 hr and remained relatively constant thereafter.

  10. Ambient Ionization Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Huang, Min-Zong; Yuan, Cheng-Hui; Cheng, Sy-Chyi; Cho, Yi-Tzu; Shiea, Jentaie

    2010-07-01

    Mass spectrometric ionization methods that operate under ambient conditions and require minimal or no sample pretreatment have attracted much attention in such fields as biomedicine, food safety, antiterrorism, pharmaceuticals, and environmental pollution. These technologies usually involve separate ionization and sample-introduction events, allowing independent control over each set of conditions. Ionization is typically performed under ambient conditions through use of existing electrospray ionization (ESI) or atmospheric pressure chemical ionization (APCI) techniques. Rapid analyses of gas, liquid, and solid samples are possible with the adoption of various sample-introduction methods. This review sorts different ambient ionization techniques into two main subcategories, primarily on the basis of the ionization processes, that are further differentiated in terms of the approach used for sampling.

  11. Expedient methods of respiratory protection. II. Leakage tests. Final report

    SciTech Connect

    Cooper, D.W.; Hinds, W.C.; Price, J.M.; Weker, R.; Yee, H.S.

    1983-07-01

    The following readily-available materials were tested on a manikin connected to a breathing simulator to determine the fraction of an approximately 2-..mu..m-diameter aerosol that would leak around the seal of the materials to the manikin's face: cotton/polyester shirt material, cotton handkerchief material, toweling (a wash cloth), a surgical mask (Johnson and Johnson Co., model HRI 8137), and a NIOSH-approved disposable face mask (3M, model number 8710). The leakage tests were performed to supplement the measurements of penetration through the materials, conducted as the first phase of this investigation. The leakage tests were performed with the materials held on to the face by three methods, leakage fractions being determined from comparisons with the penetration of the same aerosol for the materials fully taped to the face. At a breathing rate of 37 liters per minute, mean leakages ranged from 0.0 percent to 63 percent. Mean penetrations exclusive of leakage ranged from 0.6 percent to 39 percent. Use of nylon hosiery material (panty hose) to hold the handkerchief material or the disposable face mask to the face was found to be very effective in preventing leakage. Such a combination could be expected to reduce leakage around the handkerchief to about ten percent or less in practice, and around the mask to less than one percent, offering substantial protection from accidentally generated aerosols. The reduction in leakage around the mask provided by the hosiery material suggests the adaptation and use of such an approach in regular industrial hygiene practice. The third and final phase of this investigation is underway, in which the penetration of the materials by particles with diameters between 0.05 and 0.5 ..mu..m is being measured and the effectiveness of the methods for dose reduction in the presence of radioactive aerosols is being modeled.

  12. METHOD 332.0: DETERMINATION OF PERCHLORATE IN DRINKING WATER BY ION CHROMATOGRAPHY WITH SUPPRESSED CONDUCTIVITY AND ELECTROSPRAY IONIZATION MASS SPECTROMETRY

    EPA Science Inventory

    This method is applicable to the identification and quantitation of perchlorate in raw and finished drinking waters. The approach used is ion chromatography with suppressed conductivity and electrospray ionization mass spectrometry (IC-ESI/MS)

  13. Ionization source utilizing a jet disturber in combination with an ion funnel and method of operation

    DOEpatents

    Smith, Richard D.; Kim, Taeman; Tang, Keqi; Udseth, Harold R.

    2003-06-24

    A jet disturber used in combination with an ion funnel to focus ions and other charged particles generated at or near atmospheric pressure into a relatively low pressure region, which allows increased conductance of the ions and other charged particles. The jet disturber is positioned within an ion funnel and may be interfaced with a multi-capillary inlet juxtaposed between an ion source and the interior of an instrument maintained at near atmospheric pressure. The invention finds particular advantages when deployed to improve the ion transmission between an electrospray ionization source and the first vacuum stage of a mass spectrometer.

  14. Ionization source utilizing a multi-capillary inlet and method of operation

    DOEpatents

    Smith, Richard D.; Kim, Taeman; Udseth, Harold R.

    2004-10-12

    A multi-capillary inlet to focus ions and other charged particles generated at or near atmospheric pressure into a relatively low pressure region, which allows increased conductance of ions and other charged particles. The multi-capillary inlet is juxtaposed between an ion source and the interior of an instrument maintained at near atmospheric pressure, it finds particular advantages when deployed to improve the ion transmission between an electrospray ionization source and the first vacuum stage of a mass spectrometer, and finds its greatest advantages when deployed in conjunction with an electrodynamic (RF) ion funnel deployed within the interior of the mass spectrometer, particularly an ion funnel equipped with a jet disturber.

  15. Method for analyzing the mass of a sample using a cold cathode ionization source mass filter

    DOEpatents

    Felter, Thomas E.

    2003-10-14

    An improved quadrupole mass spectrometer is described. The improvement lies in the substitution of the conventional hot filament electron source with a cold cathode field emitter array which in turn allows operating a small QMS at much high internal pressures then are currently achievable. By eliminating of the hot filament such problems as thermally "cracking" delicate analyte molecules, outgassing a "hot" filament, high power requirements, filament contamination by outgas species, and spurious em fields are avoid all together. In addition, the ability of produce FEAs using well-known and well developed photolithographic techniques, permits building a QMS having multiple redundancies of the ionization source at very low additional cost.

  16. Calculations of the ionization potentials of the halogens by the relativistic Hartree-Rock-Dirac method taking account of superposition of configurations

    SciTech Connect

    Tupitsyn, I.I.

    1988-03-01

    The ionization potentials of the halogen group have been calculated. The calculations were carried out using the relativistic Hartree-Fock method taking into account correlation effects. Comparison of theoretical results with experimental data for the elements F, Cl, Br, and I allows an estimation of the accuracy and reliability of the method. The theoretical values of the ionization potential of astatine obtained here may be of definite interest for the chemistry of astatine.

  17. Development and Validation of a Multiclass Method for Analysis of Veterinary Drug Residues in Milk Using Ultrahigh Performance Liquid Chromatography Electrospray Ionization Quadrupole Orbitrap Mass Spectrometry.

    PubMed

    Wang, Jian; Leung, Daniel; Chow, Willis; Chang, James; Wong, Jon W

    2015-10-21

    This paper presents the development and validation of a multiclass method for the analysis of veterinary drug residues in milk using ultrahigh performance liquid chromatography electrospray ionization quadrupole Orbitrap mass spectrometry (UHPLC/ESI Q-Orbitrap). The 12 classes of veterinary drugs (a total of 125) included in this study were endectocides, fluoroquinolones, ionophores, macrolides, nitroimidazole, NSAIDs, β-lactams, penicillins, phenicols, sulfonamides, tetracyclines, and aminoglycosides. Veterinary drug residues in milk were extracted using a modified salting-out supported liquid extraction (SOSLE) method, which entailed the precipitation of milk proteins using an extraction buffer (oxalic acid and EDTA, pH 3) and acetonitrile, a salting-out acetonitrile/water phase separation using ammonium sulfate, and solid-phase extraction (SPE) using polymeric reversed-phase sorbent cartridges. The final extracts were concentrated and reconstituted into a buffer solution and analyzed using UHPLC/ESI Q-Orbitrap mass spectrometry. The developed method was validated using a nested experimental design to evaluate the method performance characteristics, such as overall recovery, intermediate precision, and measurement uncertainty. The method was able to quantify or screen up to 105 veterinary drugs from 11 different classes, except aminoglycosides. The limits of quantification were as low as 1.0 μg/kg, with an analytical range from 1.0 to 100.0 μg/kg in milk. PMID:26416602

  18. Determination of corilagin in rat plasma using a liquid chromatography-electrospray ionization tandem mass spectrometric method.

    PubMed

    Chen, Qian Qian; Guo, Jianru; Fan, Hongyan; Wang, Caiyun; Xu, Fengguo; Zhang, Wei

    2015-10-01

    A sensitive and simple liquid chromatography-tandem mass spectrometric (HPLC-MS/MS) method for the determination of corilagin in rat plasma has been developed. Samples were prepared with protein precipitation method and analyzed with a triple quadrupole tandem mass spectrometer. We employed negative electrospray ionization as the ionization source and the analytes were detected in multiple reaction monitoring mode. Separation was achieved on a C8 column eluted with mobile phase consisting of methanol-0.1% formic acid in a gradient mode at the flow rate of 0.3 mL/min. The total run time was 7.0 min.This method was proved to have good linearity in the concentration range of 2.5-1000.0 ng/mL. The lower limit of quantification of corilagin was 2.5 ng/mL. The intra- and inter-day relative standard deviationa across three validation runs for four concentration levels were both <9.8%. The relative error was within ±6.0%. This assay offers advantages in terms of expediency and suitability for the analysis of corilagin in rat plasma. The practical utility of this new HPLC-MS/MS method was confirmed in pilot plasma concentration studies in rats following oral administration. PMID:25808247

  19. A practical gas chromatography flame ionization detection method for the determination of octamethylcyclotetrasiloxane, decamethylcyclopentasiloxane, and dodecamethylcyclohexasiloxane in silicone emulsions.

    PubMed

    Brothers, Herbert M; Bovens, Eric; Bruni, Antonio; Habitz, Tanya M; Hamachi, Tadashi; Han, Yuanhua; Ji, Zhouhua; Kerbleski, Joel J; Letouche, Claude; Lu, Yi Dong; Nguyen, Regis; Rivard, Michelle L; Qi, Xiaoman; Shoji, Miki; Tanaka, Ken; Tecklenburg, Ronald E

    2016-04-01

    A gas chromatography with flame ionization detection (GC-FID) method for analysis of D4, D5, and D6 cyclic siloxanes in silicone emulsions is described. Sample preparation involves breaking the emulsion with methanol and hexanes, and then analyzing the hexanes phase after derivatization with hexamethyldisilazane (HMDS). Silylation is performed to reduce the potential for formation of cyclic siloxanes during the course of the GC analysis. The accuracy of the method was verified by performing analyses on samples spiked with known levels of D4, D5 and D6 and by comparison to a referee method using atmospheric pressure chemical ionization liquid chromatography with mass spectrometry detection (APCI-LC-MS). Absolute differences of the results obtained between the two techniques were 0.03 weight percent or less, and relative differences were 15% or less. The reproducibility and ruggedness of the method was demonstrated by performing a global round robin test at four different geographic sites on four different types of silicone emulsions. The %RSDs obtained were less than 10% for all analytes and all emulsions examined. PMID:26968230

  20. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70

    SciTech Connect

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Moreno, Juana; Jarrell, Mark; Shelton, William A.

    2014-08-21

    Discovery of fullerenes has opened a entirely new chapter in chemistry due to their wide range of properties which holds exciting applications in numerous disciplines of science. The Nobel Prize in Chemistry 1996 was awarded jointly to Robert F. Curl Jr., Sir Harold W. Kroto and Richard E. Smalley in recoginition for their discovery of this new carbon allotrope. In this letter we are reporting ionization potential and electron attachment studies on fullerenes (C60 and C70) obtained with novel parallel implementation of the EA-EOM-CCSD and IP-EOM-CCSD methods in NWChem program package.

  1. System and method of infrared matrix-assisted laser desorption/ionization mass spectrometry in polyacrylamide gels

    DOEpatents

    Haglund, Jr., Richard F.; Ermer, David R.; Baltz-Knorr, Michelle Lee

    2004-11-30

    A system and method for desorption and ionization of analytes in an ablation medium. In one embodiment, the method includes the steps of preparing a sample having analytes in a medium including at least one component, freezing the sample at a sufficiently low temperature so that at least part of the sample has a phase transition, and irradiating the frozen sample with short-pulse radiation to cause medium ablation and desorption and ionization of the analytes. The method further includes the steps of selecting a resonant vibrational mode of at least one component of the medium and selecting an energy source tuned to emit radiation substantially at the wavelength of the selected resonant vibrational mode. The medium is an electrophoresis medium having polyacrylamide. In one embodiment, the energy source is a laser, where the laser can be a free electron laser tunable to generate short-pulse radiation. Alternatively, the laser can be a solid state laser tunable to generate short-pulse radiation. The laser can emit light at various ranges of wavelength.

  2. Grid-based methods for diatomic quantum scattering problems II: Time-dependent treatment of single- and two-photon ionization of H2+

    SciTech Connect

    Rescigno, Thomas N.; Tao, L.; McCurdy, C.W.

    2009-04-20

    The time-dependent Schr\\"odinger equation for H2+ in a time-varying electromagnetic field is solved in the fixed-nuclei approximation using a previously developed finite-element/ discrete variable representation in prolate spheroidal coordinates. Amplitudes for single- and two-photon ionization are obtained using the method of exterior complex scaling to effectively propagate the field-free solutions from the end of the radiation pulse to infinite times. Cross sections are presented for one-and two-photon ionization for both parallel and perpendicular polarization of the photon field, as well as photoelectron angular distributions for two-photon ionization.

  3. Fuel cell with ionization membrane

    NASA Technical Reports Server (NTRS)

    Hartley, Frank T. (Inventor)

    2007-01-01

    A fuel cell is disclosed comprising an ionization membrane having at least one area through which gas is passed, and which ionizes the gas passing therethrough, and a cathode for receiving the ions generated by the ionization membrane. The ionization membrane may include one or more openings in the membrane with electrodes that are located closer than a mean free path of molecules within the gas to be ionized. Methods of manufacture are also provided.

  4. LETTER TO THE EDITOR: The validity of classical trajectory and perturbative quantal methods for electron-impact ionization from excited states in H-like ions

    NASA Astrophysics Data System (ADS)

    Griffin, D. C.; Ballance, C. P.; Pindzola, M. S.; Robicheaux, F.; Loch, S. D.; Ludlow, J. A.; Witthoeft, M. C.; Colgan, J.; Fontes, C. J.; Schultz, D. R.

    2005-06-01

    To test the validity of classical trajectory and perturbative quantal methods for electron-impact ionization of H-like ions from excited states, we have performed advanced close-coupling calculations of ionization from excited states in H, Li2+ and B4+ using the R-matrix with pseudo states and the time-dependent close-coupling methods. Comparisons with our classical trajectory Monte Carlo (CTMC) and distorted-wave (DW) calculations show that the CTMC method is more accurate than the DW method for H, but does not improve with n and grows substantially worse with Z, while the DW method improves with Z and grows worse with n.

  5. Comparison of Two Methods for the Determination of the Effects of Ionizing Radiation on Blood Cell Counts in Mice

    PubMed Central

    Romero-Weaver, Ana L.; Kennedy, Ann R.

    2012-01-01

    A reliable technique is needed to determine the effect of ionizing radiation on white blood cell (WBC) counts. Facilities that utilize automated methods can provide this service. However, utilizing external facilities can introduce additional variables, such as differences between time of sample collection and time of sample processing, which may affect the results. The purpose of the present study was to determine whether an automated method at an external facility can accurately determine radiation-induced changes in total WBC, lymphocyte and granulocyte counts when samples are analyzed at periods of time up to 24 hours after collection and stored either at room temperature or at 4°C. To accomplish this, we compared automated blood cell counts determined at an external facility with our manual blood cell counts processed immediately after sample collection or 24 h after sample collection and stored either at room temperature or 4°C from mice exposed to 2 Gy proton or 2 Gy gamma radiation. Our results show a close correlation and good agreement between the two methods, indicating that neither a delay of 24 hours in sample processing nor storage temperature affected white blood cell counts. Analysis of the effects of radiation on blood cell counts by either manual or automated cell counts revealed a statistically significant decrease in lymphocyte and granulocyte counts at different days post-irradiation, with no statistically significant difference between the methods employed; therefore both manual and automated blood cell counts are reliable methods to determine the effects of ionizing radiation in blood cells. PMID:23450807

  6. A method for profiling gangliosides in animal tissues using electrospray ionization-tandem mass spectrometry.

    PubMed

    Tsui, Zhao-Chun; Chen, Qi-Rui; Thomas, Michael J; Samuel, Michael; Cui, Zheng

    2005-06-15

    Gangliosides are critical in many functions of mammalian cells but present as a minor lipid component with many molecular species of subtle differences. Conventional strategies for profiling gangliosides suffer from poor reproducibility, low sensitivity, and low-throughput capacity. Prior separation of gangliosides by thin-layer chromatography and/or high-performance liquid chromatography not only was laborious and tedious but also could introduce uneven losses of molecular species. We developed a new strategy of using electrospray ionization-tandem mass spectrometry (ESI-MS/MS) to profile gangliosides with high-throughput potential. This strategy involves three new findings: (i) collision-induced fragmentation of gangliosides gave rise to a common ion of m/z 290, a derivative of N-acetylneuraminic acid; (ii) phospholipids exert a profound suppression of ganglioside detection in ESI-MS/MS to prevent a direct detection in total cellular lipid extracts; and (iii) enrichment of gangliosides in the aqueous phase from total cellular lipid extracts eliminates the damping effect of phospholipids and permits direct precursor scan. PMID:15907870

  7. Liquid Chromatography-Electrospray Ionization Mass Spectrometry Method for the Rapid Identification of Citrus Limonoid Glucosides in Citrus Juices and Extracts

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A rapid and selective liquid chromatography-electrospray ionization mass spectrometry (LC-ESI-MS) method to screen citrus samples for limonoid glucosides and estimate their relative concentrations has been developed. This method utilizes a phenyl stationary phase, whereas previous methods have reli...

  8. Method for calculation of ionization profiles caused by cosmic rays in giant planet ionospheres from Jovian group

    NASA Astrophysics Data System (ADS)

    Velinov, P. I. Y.; Ruder, H.; Mateev, L.; Buchvarova, M.; Kostov, V.

    As a continuation of our studies of cosmic ray (CR) ionization in the atmospheres of the planets in the Solar system [Adv. Space Res. 27 (11) 1901, 2001a] we present a new method for the calculation of the electron production rate q(h) profiles due to particles of all energy intervals: galactic CR, anomalous CR component and other types of high energy particles. In the above mentioned paper, ionospheres of terrestrial planets are investigated, where the spherical model is used. For giant planets which have significant oblateness in spite of the isotropic penetration of the galactic CR in their atmospheres, the trivial integration on the azimuth angle is not applicable, because of the presentation of the planets as rotational ellipsoids and the azimuth dependence of the integrand function. The difference between profiles for spherical qS and ellipsoidal qE models of the terrestrial planets (Earth, Venus and Mars) is small. These differences in the qS and qE profiles increase significantly in the upper atmospheric layers of outer major planets. This requires the introduction of a modified Chapman function for oblate planet in the particle depth parameter (PDP), while considering the CR influence and ionization processes in the ionospheres of the giant planets. New calculations for relative profiles qE/qS in the atmosphere of Saturn are presented. For this purpose an improved primary CR spectrum with a new type of smoothing function f with tangens hyperbolicus is used.

  9. Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling.

    PubMed

    Wang, Zhifan; Hu, Shu; Wang, Fan; Guo, Jingwei

    2015-04-14

    In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis set without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed. PMID:25877564

  10. Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling

    SciTech Connect

    Wang, Zhifan; Hu, Shu; Guo, Jingwei; Wang, Fan

    2015-04-14

    In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis set without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed.

  11. Computational Calculation Of The Ionization Energies Of The Human Prion Protein By The Coarse-grain Method

    NASA Astrophysics Data System (ADS)

    Lyu, Justin; Andrianarijaona, V. M.

    2016-05-01

    The causes of the misfolding of prion protein -i.e. the transformation of PrPC to PrPSc - have not been clearly elucidated. Many studies have focused on identifying possible chemical conditions, such as pH, temperature and chemical denaturation, that may trigger the pathological transformation of prion proteins (Weiwei Tao, Gwonchan Yoon, Penghui Cao, `` β-sheet-like formation during the mechanical unfolding of prion protein'', The Journal of Chemical Physics, 2015, 143, 125101). Here, we attempt to calculate the ionization energies of the prion protein, which will be able to shed light onto the possible causes of the misfolding. We plan on using the coarse-grain method which allows for a more feasible calculation time by means of approximation. We believe that by being able to approximate the ionization potential, particularly that of the regions known to form stable β-strands of the PrPSc form, the possible sources of denaturation, be it chemical or mechanical, may be narrowed down.

  12. Calculation of the multifold differential cross section of the electron-impact ionization of molecular hydrogen by prolate spheroidal external complex scaling method with second Born corrections

    SciTech Connect

    Serov, Vladislav V.; Joulakian, Boghos B.

    2010-08-15

    We introduce the second Born dipole corrections in our recently developed ab initio procedure based on the driven Schroedinger equation formalism and the external scaling method for the determination of the multifold differential cross sections of the single and double ionization of molecular hydrogen by electron impact. To test our procedure, we first apply it to the excitation-ionization process of a He atom and compare the results to those of equivalent theoretical results, which are available. We then show that the introduction of the second Born correction including only dipole terms improves the agreement with the experimental results only in the case of the simple ionization. We think that the introduction of nondipole contributions in the second Born term which are not taken into account in the present work is necessary in the case of the double ionization process.

  13. Calcium - ionized

    MedlinePlus

    ... at both ionized calcium and calcium attached to proteins. You may need to have a separate ionized calcium test if you have factors that increase or decrease total calcium levels. These may include abnormal blood levels ...

  14. Accuracy of Calculated Chemical Shifts in Carbon 1s Ionization Energies from Single-Reference ab Initio Methods and Density Functional Theory.

    PubMed

    Holme, Alf; Børve, Knut J; Sæthre, Leif J; Thomas, T Darrah

    2011-12-13

    A database of 77 adiabatic carbon 1s ionization energies has been prepared, covering linear and cyclic alkanes and alkenes, linear alkynes, and methyl- or fluoro-substituted benzenes. Individual entries are believed to carry uncertainties of less than 30 meV in ionization energies and less than 20 meV for shifts in ionization energies. The database provides an unprecedented opportunity for assessing the accuracy of theoretical schemes for computing inner-shell ionization energies and their corresponding chemical shifts. Chemical shifts in carbon 1s ionization energies have been computed for all molecules in the database using Hartree-Fock, Møller-Plesset (MP) many-body perturbation theory of order 2 and 3 as well as various approximations to full MP4, and the coupled-cluster approximation with single- and double-excitation operators (CCSD) and also including a perturbational estimate of the energy effect of triple-excitation operators (CCSD(T)). Moreover, a wide range of contemporary density functional theory (DFT) methods are also evaluated with respect to computing experimental shifts in C1s ionization energies. Whereas the top ab initio methods reproduce the observed shifts almost to within the experimental uncertainty, even the best-performing DFT approaches meet with twice the root-mean-squared error and thrice the maximum error compared to CCSD(T). However, a number of different density energy functionals still afford sufficient accuracy to become tools in the analysis of complex C1s photoelectron spectra. PMID:26598356

  15. Surface ionization of terpene hydrocarbons

    SciTech Connect

    Zandberg, E.Y.; Nezdyurov, A.L.; Paleev, V.I.; Ponomarev, D.A.

    1986-09-01

    By means of a surface ionization indicator for traces of materials in the atmosphere it has been established that many natural materials containing terpenes and their derivatives are ionized on the surface of heated molybdenum oxide at atmospheric air pressure. A mass-spectrometer method has been used to explain the mechanism of ionization of individual terpene hydrocarbons and to establish its principles. The ionization of ..cap alpha..-pinene, alloocimene, camphene, and also adamantane on oxidized tungsten under vacuum conditions has been investigated. The ..cap alpha..-pinene and alloocimene are ionized by surface ionization but camphene and adamantane are not ionized under vacuum conditions. The surface ionization mass spectra of ..cap alpha..-pinene and alloocimene are of low line brightness in comparison with electron ionization mass spectra and differ between themselves. The temperature relations for currents of the same compositions of ions during ionization of ..cap alpha..-pinene and alloocimene are also different, which leads to the possibility of surface ionization analysis of mixtures of terpenes being ionized. The ionization coefficients of alloocimene and ..cap alpha..-pinene on oxidized tungsten under temperatures optimum for ionization and the ionization potentials of alloocimene molecules and of radicals (M-H) of both compounds have been evaluated.

  16. Final report on the Copper Mountain conference on multigrid methods

    SciTech Connect

    1997-10-01

    The Copper Mountain Conference on Multigrid Methods was held on April 6-11, 1997. It took the same format used in the previous Copper Mountain Conferences on Multigrid Method conferences. Over 87 mathematicians from all over the world attended the meeting. 56 half-hour talks on current research topics were presented. Talks with similar content were organized into sessions. Session topics included: fluids; domain decomposition; iterative methods; basics; adaptive methods; non-linear filtering; CFD; applications; transport; algebraic solvers; supercomputing; and student paper winners.

  17. Measurement methods of ionization current and electric charges in radiation dosimetry

    NASA Astrophysics Data System (ADS)

    Bozydar Knyziak, Adrian; Rzodkiewicz, Witold

    2016-06-01

    This paper deals with the problem of measurement of very low direct currents and electrical charges in dosimetric application. It describes the known and used methods of measurement: the current method, the charge method, and the null method. A new method, which is presented here, is a combination of the two latter methods. The new method is compared with the known methods of measurement and the results of this comparison are summarized and discussed. The new method allows achieving relative standard uncertainty of 0.003% for current measurements around 3 pA and a long term stability of about 0.01%. Apart from this, preliminary measurements by using a built in comparator were also performed. Therefore, the uncertainty budget of the measurements for the system without an external comparator was also taken into account in the paper. The combined measurement uncertainties for current measurements obtained for the above-mentioned two methods (the new method and the method with the comparator built in the 6517A Keithley electrometer used in our experiments) were similar.

  18. Sixth Copper Mountain Conference on Multigrid Methods. Final report

    SciTech Connect

    Not Available

    1994-07-01

    During the 5-day meeting, 112 half-hour talks on current research topics were presented. Session topics included: fluids, domain decomposition, iterative methods, Basics I and II, adaptive methods, nonlinear filtering, CFD I, II, and III, applications, transport, algebraic solvers, supercomputing, and student paper winners.

  19. A Reliable and Simple Method for Fabricating a Poly(Dimethylsiloxane) Electrospray Ionization Chip with a Corner-Integrated Emitter

    PubMed Central

    Qian, Xiang; Xu, Jie; Yu, Cilong; Chen, Yan; Yu, Quan; Ni, Kai; Wang, Xiaohao

    2015-01-01

    Monolithically integrated emitters have been increasingly applied to microfluidic devices that are coupled to mass spectrometers (MS) as electrospray ionization sources (ESI). A new method was developed to fabricate a duplicable structure which integrated the emitter into a poly(dimethylsiloxane) chip corner. Two photoresist layers containing a raised base which guaranteed the precise integration of the electrospray tip emitter and ensured that the cutting out of the tip exerted no influence even during repeated prototyping were used to ease the operation of the process. Highly stable ESI-MS performance was obtained and the results were compared with those of a commercial fused-silica capillary source. Furthermore, chip-to-chip and run-to-run results indicated both reliability and reproducibility during repeated fabrication. These results reveal that the proposed chip can provide an ideal ion source for MS across many applications, especially with the perspective to be widely used in portable MS during on-site analysis. PMID:25894936

  20. THORs Power Method for Hydrokinetic Devices - Final Report

    SciTech Connect

    J. Turner Hunt; Joel Rumker

    2012-08-08

    Ocean current energy represents a vast untapped source of renewable energy that exists on the outer continental shelf areas of the 5 major continents. Ocean currents are unidirectional in nature and are perpetuated by thermal and salinity sea gradients, as well as coriolis forces imparted from the earth's rotation. This report details THORs Power Method, a breakthrough power control method that can provide dramatic increases to the capacity factor over and above existing marine hydrokinetic (MHK) devices employed in the extraction of energy from ocean currents. THORs Power Method represents a constant speed, variable depth operational method that continually locates the ocean current turbine at a depth at which the rated power of the generator is routinely achieved. Variable depth operation is achieved by using various vertical force effectors, including ballast tanks for variable weight, a hydrodynamic wing for variable lift or down force and drag flaps for variable vehicle drag forces.

  1. A Survey of Methods of Teaching Mathematics. Final Report.

    ERIC Educational Resources Information Center

    Kovach, L. D.

    Several methods of teaching college-level mathematics sequences are examined for their advantages, disadvantages, and costs. Materials considered include textbooks, film sequences, videotaped lectures, and individualized teaching machines. (SD)

  2. Forward in time methods for global climate research. Final report

    SciTech Connect

    Margolin, L.G.; Smolarkiewicz, P.K.

    1996-05-01

    Purpose is to demonstrate feasibility and utility of nonoscillatory forward-in-time (NFT) methods formodeling the global dynamics of the atmosphere and oceans. This includes development of new algorithms, construction of numerical models, and testing these models. One aspect of the research is to compare two variants of NFT methods, one based on Eulerian approximations and the other based on semi-Lagrangian approximations.

  3. Spectral methods applied to fluidized bed combustors. Final report

    SciTech Connect

    Brown, R.C.; Christofides, N.J.; Junk, K.W.; Raines, T.S.; Thiede, T.D.

    1996-08-01

    The objective of this project was to develop methods for characterizing fuels and sorbents from time-series data obtained during transient operation of fluidized bed boilers. These methods aimed at determining time constants for devolatilization and char burnout using carbon dioxide (CO{sub 2}) profiles and from time constants for the calcination and sulfation processes using CO{sub 2} and sulfur dioxide (SO{sub 2}) profiles.

  4. Method development for the characterization of biofuel intermediate products using gas chromatography with simultaneous mass spectrometric and flame ionization detections.

    PubMed

    Sťávová, Jana; Stahl, Danese C; Seames, Wayne S; Kubátová, Alena

    2012-02-10

    Accurate analytical methods are required to develop and evaluate the quality of new renewable transportation fuels and intermediate organic liquid products (OLPs). Unfortunately, existing methods developed for the detailed characterization of petroleum products, are not accurate for many of the OLPs generated from non-petroleum feedstocks. In this study, a method was developed and applied to the detailed characterization of complex OLPs formed during triacylglyceride (TG) pyrolysis which is the basis for generating one class of emerging biofuels. This method uses gas chromatography coupled simultaneously with flame ionization and mass spectrometry detectors (GC-FID/MS). The FID provided accurate quantification of carbonaceous species while MS enabled identification of unknown compounds. A programed temperature vaporizer using a 25 °C, 0.1 min, 720 °C min(-1), 350 °C, 5 min temperature program is employed which minimizes compound discrimination better than the more commonly utilized split/splitless injector, as verified with injections at 250 and 350 °C. Two standard mixtures featuring over 150 components are used for accurate identification and a designed calibration standard accounts for compound discrimination at the injector and differing FID responses of various classes of compounds. This new method was used to identify and quantify over 250 species in OLPs generated from canola oil, soybean oil, and canola methyl ester (CME). In addition to hydrocarbons, the method was used to quantify polar (upon derivatization) and unidentified species, plus the unresolved complex mixture that has not typically been determined in previous studies. Repeatability of the analytical method was below 5% RSD for all individual components. Using this method, the mass balance was closed for samples derived from canola and soybean oil but only ca. 77 wt% of the OLP generated from CME could be characterized. The ability to close the mass balance depended on sample origin

  5. Final Report: Symposium on Adaptive Methods for Partial Differential Equations

    SciTech Connect

    Pernice, Michael; Johnson, Christopher R.; Smith, Philip J.; Fogelson, Aaron

    1998-12-08

    Complex physical phenomena often include features that span a wide range of spatial and temporal scales. Accurate simulation of such phenomena can be difficult to obtain, and computations that are under-resolved can even exhibit spurious features. While it is possible to resolve small scale features by increasing the number of grid points, global grid refinement can quickly lead to problems that are intractable, even on the largest available computing facilities. These constraints are particularly severe for three dimensional problems that involve complex physics. One way to achieve the needed resolution is to refine the computational mesh locally, in only those regions where enhanced resolution is required. Adaptive solution methods concentrate computational effort in regions where it is most needed. These methods have been successfully applied to a wide variety of problems in computational science and engineering. Adaptive methods can be difficult to implement, prompting the development of tools and environments to facilitate their use. To ensure that the results of their efforts are useful, algorithm and tool developers must maintain close communication with application specialists. Conversely it remains difficult for application specialists who are unfamiliar with the methods to evaluate the trade-offs between the benefits of enhanced local resolution and the effort needed to implement an adaptive solution method.

  6. CREATININE DETERMINATION IN URINE BY LIQUID CHROMATOGRAPHY-ELECTROSPRAY IONIZATION-TANDEM MASS SPECTROMETRY METHOD.

    PubMed

    Dereziński, Paweł; Klupczyńska, Agnieszka; Sawicki, Wojciech; Kokot, Zenon J

    2016-01-01

    Creatinine determination in urine is used to estimate the completeness of the 24-h urine collection, compensation for variable diuresis and as a preliminary step in protein profiling in urine. Despite the fact that a wide range of methods of measuring creatinine level in biofluids has been developed, many of them are adversely affected by interfering substances. A new liquid chromatography-tandem mass spectrometry method for creatinine determination in urine has been developed. Chromatographic separation was performed by applying C18 column and a gradient elution. Analyses were carried out on a triple quadrupole mass spectrometer equipped with an electrospray ion source. The developed method was fully validated according to the international guidelines. The quantification range of the method was 5-1500 ng/mL, which corresponds to 1-300 mg/dL in urine. Limit of detection and quantitation were 2 and 5 ng/mL, respectively. Additionally, the comparison of creatinine determination by newly developed method to the colorimetric method was performed. The method enables the determination of creatinine in urine samples with a minimal sample preparation, excellent sensitivity and prominent selectivity. Since mass spectrometry allows to measure a number of compounds simultaneously, a future perspective would be to incorporate the determination of other clinically important compounds excreted in urine. PMID:27180423

  7. Determination of triacylglycerol regioisomers using electrospray ionization-quadrupole ion trap mass spectrometry with a kinetic method.

    PubMed

    Leveque, Nathalie L; Acheampong, Akwasi; Heron, Sylvie; Tchapla, Alain

    2012-04-13

    The kinetic method was applied to differentiate and quantify mixtures of regioisomeric triacylglycerols (TAGs) by generating and mass selecting alkali ion bound metal dimeric clusters with a TAG chosen as reference (ref) and examining their competitive dissociations in a quadrupole ion trap mass spectrometer. This methodology readily distinguished pairs of regioisomers (AAB/ABA) such as LLO/LOL, OOP/OPO and SSP/SPS and consequently distinguished sn-1/sn-3, sn-2 substituents on the glycerol backbone. The dimeric complex ions [ref, Li, TAG((AAB and/or ABA))](+) generated by electrospray ionization mass spectrometry were subjected to collision induced dissociation causing competitive loss of either the neutral TAG reference (ref) leading to [Li(AAB and/or ABA)](+) or the neutral TAG molecule (TAG((AAB and/or ABA))) leading to [ref, Li](+). The ratio of the two competitive dissociation rates, defined by the product ion branching ratio (R(iso)), was related via the kinetic method to the regioisomeric composition of the investigated TAG mixture. In this work, a linear correlation was established between composition of the mixture of each TAG regioisomer and the logarithm of the branching ratio for competitive fragmentation. Depending on the availability of at least one TAG regioisomer as standard, the kinetic method and the standard additions method led to the quantitative analysis of natural TAG mixtures. PMID:22444537

  8. Development of Mass Spectrometric Ionization Methods for Fullerenes and Fullerene Derivatives

    EPA Science Inventory

    Currently investigations into the environmental behavior of fullerenes and fullerene derivatives is hampered by the lack of well characterized standards and by the lack of readily available quantitative analytical methods. Reported herein are investigations into the utility of ma...

  9. An evaluation study of EPA Method 8. Final report

    SciTech Connect

    Knoll, J.E.; Midgett, M.R.

    1980-03-01

    Techniques used in EPA Method 8, the source test method for acid mist and sulfur dioxide emissions from sulfuric acid plants, have been evaluated. Evidence is shown that trace amounts of peroxides in isopropyl alcohol result in the conversion of sulfur dioxide to sulfate and cause positive errors in acid mist values. Methods for measuring and purifying IPA are described. No conversion of sulfur dioxide to sulfate on filters or filter supports were observed. Collection efficiencies of train components are described and two alternate indicators are evaluated. Solid ammonium sulfates's use as audit samples is discussed. Field testing is also described in which paired-probe techniques were employed. They showed that, when sulfur trioxide is absent from the effluent streams, acid mist is efficiently collected by a single filter, even when the isopropyl alcohol-containing impinger is eliminated. Both ammonia and dimethyl analine, which are employed as gas scrubbers, cause sulfur dioxide to be retained in the isopropyl alcohol and result in large positive interferences in acid mist values. Ferric oxide, present in the effluents of steel pickling operations, causes a large negative interference in acid mist values.

  10. [Numerical methods for multi-fluid flows]. Final progress report

    SciTech Connect

    Pozrikidis, C.

    1998-07-21

    The central objective of this research has been to develop efficient numerical methods for computing multi-fluid flows with large interfacial deformations, and apply these methods to study the rheology of suspensions of deformable particles with viscous and non-Newtonian interfacial behavior. The mathematical formulation employs boundary-integral, immersed-boundary, and related numerical methods. Particles of interest include liquid drops with constant surface tension and capsules whose interfaces exhibit viscoelastic and incompressible characteristics. In one family of problems, the author has considered the shear-driven and pressure-driven flow of a suspension of two-dimensional liquid drops with ordered and random structure. In a second series of investigations, the author carried out dynamic simulations of two-dimensional, unbounded, doubly-periodic shear flows with random structure. Another family of problems addresses the deformation of three-dimensional capsules whose interfaces exhibit isotropic surface tension, viscous, elastic, or incompressible behavior, in simple shear flow. The numerical results extend previous asymptotic theories for small deformations and illuminate the mechanism of membrane rupture.

  11. Sensitive isotope dilution liquid chromatography/electrospray ionization tandem mass spectrometry method for the determination of acrylamide in chocolate.

    PubMed

    Ren, Yiping; Zhang, Yu; Jiao, Jingjing; Cai, Zengxuan; Zhang, Ying

    2006-03-01

    Isotope dilution liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-MS/MS) was applied to the quantification of acrylamide in chocolate matrixes (dark chocolate, milk chocolate, chocolate with nuts, chocolate with almonds, and chocolate with wheat best element). The method included defatting with petroleum ether, extracting with aqueous solution of 2 mol l(-1) sodium chloride and clean-up by solid-phase (SPE) with OASIS HLB 6 cm3 cartridges. Acrylamide was detected with an Atlantis dC18 5 microm 210 x 1.5 mm column using 10% methanol/0.1% formic acid in water as the mobile phase. The analytical method was in-house validated and good results were obtained with respect to repeatability (RSD < 3.5%) and recovery (86-93%), which fulfilled the requirements defined by European Union legislation. The acrylamide levels in chocolate were 23-537 microg kg(-1). Therefore, the method was successfully used for the quantitative analysis of acrlyamide in various chocolate products. PMID:16517524

  12. Rapid Microcystin Determination Using a Paper Spray Ionization Method with a Time-of-Flight Mass Spectrometry System.

    PubMed

    Zhu, Xiaoqiang; Huang, Zhengxu; Gao, Wei; Li, Xue; Li, Lei; Zhu, Hui; Mo, Ting; Huang, Bao; Zhou, Zhen

    2016-07-13

    The eutrophication of surface water sources and climate changes have resulted in an annual explosion of cyanobacterial blooms in many irrigating and drinking water resources. To decrease health risks to the public, a rapid real time method for the synchronous determination of two usually harmful microcystins (MC-RR and MC-LR) in environmental water samples was built by employing a paper spray ionization method coupled with a time-of-flight mass spectrometer system. With this approach, direct analysis of microcystin mixtures without sample preparation has been achieved. Rapid detection was performed, simulating the release process of microcystins in reservoir water samples, and the routine detection frequency was every three minutes. The identification time of microcystins was reduced from several hours to a few minutes. The limit of detection is 1 μg/L, and the limit of quantitation is 3 μg/L. This method displays the ability for carrying out rapid, direct, and high-throughput experiments for determination of microcystins, and it would be of significant interest for environmental and food safety applications. PMID:27345366

  13. Creating a strategy for science-based national policy: Addressing conflicting views on the health risk of low-level ionizing radiation. Final report, Wingspread Conference

    SciTech Connect

    McClellan, Roger O.; Apple, Martin A.

    1998-03-03

    Significant cancer risk for adults exposed to more than 100 millisieverts (10 REM) of ionizing radiation. More research on low-level ionizing radiation is needed in molecular and cellular mechanisms of injury and ongoing exposed populations. Implementation costs should be considered in regulating low-level ionizing radiation. Comparative risk assessment is a powerful tool for risk-based policy formation, and conflicting legal statutes should become harmonized for radiation regulation. More public dialog on low-level radiation is needed. A high level commission should evaluate radiation hazard control practices.

  14. Hydrogeological-Geophysical Methods for Subsurface Site Characterization - Final Report

    SciTech Connect

    Rubin, Yoram

    2001-01-01

    The goal of this research project is to increase water savings and show better ecological control of natural vegetation by developing hydrogeological-geophysical methods for characterizing the permeability and content of water in soil. The ground penetrating radar (GPR) tool was developed and used as the surface geophysical method for monitoring water content. Initial results using the tool suggest that surface GPR is a viable technique for obtaining precision volumetric water content profile estimates, and that laboratory-derived petrophysical relationships could be applied to field-scale GPR data. A field-scale bacterial transport study was conducted within an uncontaminated sandy Pleistocene aquifer to evaluate the importance of heterogeneity in controlling the transport of bacteria. Geochemical, hydrological, geological, and geophysical data were collected to characterize the site prior to and after chemical and bacterial injection experiments. Study results shows that, even within the fairly uniform shallow marine deposits of the narrow channel focus area, heterogeneity existed that influenced the chemical tracer transport over lateral distances of a few meters and vertical distances of less than a half meter. The interpretation of data suggest that the incorporation of geophysical data with limited hydrological data may provide valuable information about the stratigraphy, log conductivity values, and the spatial correlation structure of log conductivity, which have traditionally been obtainable only by performing extensive and intrusive hydrological sampling.

  15. Modelling the transport of ionizing radiation using the finite element method.

    PubMed

    Boman, E; Tervo, J; Vauhkonen, M

    2005-01-21

    Radiation therapy treatment planning is based on the calculation of the absorbed dose in the patient domain. For exact dose calculations, the solution of three coupled Boltzmann transport equations (BTEs) is needed to cover the transport of photons, electrons and positrons. In many situations, however, two coupled systems for photons and electrons are enough. The use of numerical methods in finding the exact solution of the unknown particle fluxes is necessary. In the stationary case, the BTE has six variables, three spatial, two directional and one energy variable. In this paper, we describe an approach in which the finite element method (FEM) is used to solve the six-dimensional problem. For the coupled photon-electron system, the variational formulation and the existence and uniqueness of the solution are derived. We simulate the solution of two coupled BTEs describing the travelling of photons and electrons in two spatial dimensions. The results are compared to Monte Carlo calculations with good agreement. PMID:15742943

  16. Workshop on molecular methods for genetic diagnosis. Final technical report

    SciTech Connect

    Rinchik, E.M.

    1997-07-01

    The Sarah Lawrence College Human Genetics Program received Department of Energy funding to offer a continuing medical education workshop for genetic counselors in the New York metropolitan area. According to statistics from the National Society of Genetic Counselors, there are approximately 160 genetic counselors working in the tri-state area (New York, New Jersey, and Connecticut), and many of them had been working in the field for more than 10 years. Thus, there was a real need to offer these counselors an in-depth opportunity to learn the specifics of the major advances in molecular genetics, and, in particular, the new approaches to diagnostic testing for genetic disease. As a result of the DOE Award DE-FG02-95ER62048 ($20,583), in July 1995 we offered the {open_quotes}Workshop on Molecular Methods for Genetic Diagnosis{close_quotes} for 24 genetic counselors in the New York metropolitan area. The workshop included an initial review session on the basics of molecular biology, lectures and discussions on past and current topics in molecular genetics and diagnostic procedures, and, importantly, daily laboratory exercises. Each counselor gained not only background, but also firsthand experience, in the major techniques of biochemical and molecular methods for diagnosing genetic diseases as well as in mathematical and computational techniques involved in human genetics analyses. Our goal in offering this workshop was not to make genetic counselors experts in these laboratory diagnostic techniques, but to acquaint them, by hands-on experience, about some of the techniques currently in use. We also wanted to provide them a technical foundation upon which they can understand and appreciate new technical developments arising in the near future.

  17. Assessment of voltage security methods and tools. Final report

    SciTech Connect

    Vaahedi, E.

    1995-10-01

    The main objective of this project was to provide a comprehensive assessment and evaluation of tools that allow the optimal placement and operation of VAr control devices to ensure voltage secure operation of the power system. These tools included the ones currently used by utilities as well as the most promising OPF/optimal VAr allocation programs. To achieve the project objectives, the following tasks were undertaken: An industry survey was conducted to determine the current practices by utilities in regard to voltage security. This was reinforced with comprehensive reviews of (a) technical and economic considerations in establishing voltage profile and (b) optimal power flow/VAr planning methods. Load response tests were performed to identify load models for voltage security. Parameter estimation methods were developed to extract parameters from measured data for static and dynamic models. A generic dynamic load model was developed and incorporated within EPRI`s LOADSYN program. Voltage stability and VAr design studies were carried out on four utility systems using existing static and dynamic simulation tools. Voltage security and VAr planning issues were formulated as optimization problems. Three OPF/optimal VAr planning tools were used to address these problems. Studies were conducted on four utility systems. Based on the findings of the project, recommendations were made in the following primary areas: Bridging the gap of knowledge related to voltage stability among utilities; Load modeling for voltage stability applications; Procedure for voltage stability analysis using existing tools; Procedures for voltage security analysis using OPF/optimal VAr planning tools; Recommendations for further development of OPF/optimal VAr planning tools as well as specifications for a new generation of optimal VAr planning tools.

  18. Genome Wide Evaluation of Normal Human Tissue in Response to Controlled, In vivo Low-Dose Low LET Ionizing Radiation Exposure: Pathways and Mechanisms Final Report, September 2013

    SciTech Connect

    Rocke, David M.

    2013-09-09

    During course of this project, we have worked in several areas relevant to low-dose ionizing radiation. Using gene expression to measure biological response, we have examined the response of human skin exposed in-vivo to radation, human skin exposed ex-vivo to radiation, and a human-skin model exposed to radiation. We have learned a great deal about the biological response of human skin to low-dose ionizing radiation.

  19. Benthic flux sampling device. Operations, methods, and procedures. Final report

    SciTech Connect

    Chadwick, D.B.; Stanley, S.D.

    1993-02-01

    As part of the Navy's clean up program, the Installation Restoration (IR) Program, methods are evaluated to better assess suitable remediation and restoration strategies for sites that contain sediments contaminated with toxic compounds. Toward this goal, we have developed a Benthic Flux Sampling Device (BFSD) to quantify mobility of toxicants from contaminated sediments. The BFSD is a remote instrument for in-situ measurement of toxicant flux rates from sediments. A flux out of or into the sediment is measured by isolating a volume of water above the sediment, drawing off samples from this volume over time, and analyzing these samples for increase or decrease in toxicant concentration. Increasing concentrations indicate that the toxicant is fluxing out of the sediment. Decreasing concentrations indicate that the toxicant is fluxing into the sediment. Initial tests carried out in conjunction with Scripps Institution of Oceanography and the Environmental Protection Agency's Environmental Research Laboratory (Newport, OR) show that the system is capable of measuring a variety of contaminant and nutrient fluxes.... Marine chemistry, Benthic flux.

  20. Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential.

    PubMed

    Pathak, Himadri; Sasmal, Sudip; Nayak, Malaya K; Vaval, Nayana; Pal, Sourav

    2016-08-21

    The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximations using the Dirac-Coulomb Hamiltonian. At the first attempt, the implemented method is employed to calculate ionization potential value of heavy atomic (Ag, Cs, Au, Fr, and Lr) and molecular (HgH and PbF) systems, where the effect of relativity does really matter to obtain highly accurate results. Not only the relativistic effect but also the effect of electron correlation is crucial in these heavy atomic and molecular systems. To justify the fact, we have taken two further approximations in the four-component relativistic equation-of-motion framework to quantify how the effect of electron correlation plays a role in the calculated values at different levels of theory. All these calculated results are compared with the available experimental data as well as with other theoretically calculated values to judge the extent of accuracy obtained in our calculations. PMID:27544090

  1. Research on stochastic power-flow study methods. Final report

    SciTech Connect

    Heydt, G. T.

    1981-01-01

    A general algorithm to determine the effects of uncertainty in bus load and generation on the output of conventional power flow analysis is presented. The use of statistical moments is presented and developed as a means for representing the stochastic process. Statistical moments are used to describe the uncertainties, and facilitate the calculations of single and multivarlate probability density functions of input and output variables. The transformation of the uncertainty through the power flow equations is made by the expansion of the node equations in a multivariate Taylor series about an expected operating point. The series is truncated after the second order terms. Since the power flow equations are nonlinear, the expected values of output quantities is in general not the solution to the conventional load flow problem using expected values of input quantities. The second order transformation offers a correction vector and allows the consideration of larger uncertainties which have caused significant error in the current linear transformation algorithms. Voltage controlled busses are included with consideration of upper and lower limits. The finite reactive power available at generation sites, and fixed ranges of transformer tap movement may have a significant effect on voltage and line power flow statistics. A method is given which considers limitation constraints in the evaluation of all output quantities. The bus voltages, line power flows, transformer taps, and generator reactive power requirements are described by their statistical moments. Their values are expressed in terms of the probability that they are above or below specified limits, and their expected values given that they do fall outside the limits. Thus the algorithm supplies information about severity of overload as well as probability of occurrence. An example is given for an eleven bus system, evaluating each quantity separately. The results are compared with Monte Carlo simulation.

  2. A SIMPLE AND RAPID MATRIX-ASSISTED LASER DESORPTION/IONIZATION TIME OF FLIGHT MASS SPECTROMETRY METHOD TO SCREEN FISH PLASMA SAMPLES FOR ESTROGEN-RESPONSIVE BIOMARKERS

    EPA Science Inventory

    In this study, we describe and evaluate the performance of a simple and rapid mass spectral method for screening fish plasma for estrogen-responsive biomarkers using matrix assisted laster desorption/ionization time of flight mass spectrometry (MALDI-TOF-MS) couopled with a short...

  3. LDRD Final Report: Adaptive Methods for Laser Plasma Simulation

    SciTech Connect

    Dorr, M R; Garaizar, F X; Hittinger, J A

    2003-01-29

    The goal of this project was to investigate the utility of parallel adaptive mesh refinement (AMR) in the simulation of laser plasma interaction (LPI). The scope of work included the development of new numerical methods and parallel implementation strategies. The primary deliverables were (1) parallel adaptive algorithms to solve a system of equations combining plasma fluid and light propagation models, (2) a research code implementing these algorithms, and (3) an analysis of the performance of parallel AMR on LPI problems. The project accomplished these objectives. New algorithms were developed for the solution of a system of equations describing LPI. These algorithms were implemented in a new research code named ALPS (Adaptive Laser Plasma Simulator) that was used to test the effectiveness of the AMR algorithms on the Laboratory's large-scale computer platforms. The details of the algorithm and the results of the numerical tests were documented in an article published in the Journal of Computational Physics [2]. A principal conclusion of this investigation is that AMR is most effective for LPI systems that are ''hydrodynamically large'', i.e., problems requiring the simulation of a large plasma volume relative to the volume occupied by the laser light. Since the plasma-only regions require less resolution than the laser light, AMR enables the use of efficient meshes for such problems. In contrast, AMR is less effective for, say, a single highly filamented beam propagating through a phase plate, since the resulting speckle pattern may be too dense to adequately separate scales with a locally refined mesh. Ultimately, the gain to be expected from the use of AMR is highly problem-dependent. One class of problems investigated in this project involved a pair of laser beams crossing in a plasma flow. Under certain conditions, energy can be transferred from one beam to the other via a resonant interaction with an ion acoustic wave in the crossing region. AMR provides an

  4. The Tremaine-Weinberg Method for Pattern Speeds Using Hα Emission from Ionized Gas

    NASA Astrophysics Data System (ADS)

    Beckman, J. E.; Fathi, K.; Piñol, N.; Toonen, S.; Hernandez, O.; Carignan, C.

    2008-10-01

    The Fabry-Perot interferometer FaNTOmM was used at the 3.6-m CFHT and the 1.6-m Mont Mégantic Telescope to obtain data cubes in Hα of 9 nearby spiral galaxies from which maps in integrated intensity, velocity, and velocity dispersion were derived. We then applied the Tremaine-Weinberg method, in which the pattern speed can be deduced from its velocity field, by finding the integrated value of the mean velocity along a slit parallel to the major axis weighted by the intensity and divided by the weighted mean distance of the velocity points from the tangent point measured along the slit. The measured variables can be used either to make separate calculations of the pattern speed and derive a mean, or in a plot of one against the other for all the points on all slits, from which a best fit value can be derived. Linear fits were found for all the galaxies in the sample. For two galaxies a clearly separate inner pattern speed with a higher value, was also identified and measured.

  5. Ionizing radiation

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This chapter gives a comprehensive review on ionizing irradiation of fresh fruits and vegetables. Topics include principles of ionizing radiation, its effects on pathogenic and spoilage microorganisms, shelf-life, sensory quality, nutritional and phytochemical composition, as well as physiologic and...

  6. Direct Identification of Urinary Tract Pathogens from Urine Samples, Combining Urine Screening Methods and Matrix-Assisted Laser Desorption Ionization-Time of Flight Mass Spectrometry.

    PubMed

    Íñigo, Melania; Coello, Andreu; Fernández-Rivas, Gema; Rivaya, Belén; Hidalgo, Jessica; Quesada, María Dolores; Ausina, Vicente

    2016-04-01

    Early diagnosis of urinary tract infections (UTIs) is essential to avoid inadequate or unnecessary empirical antibiotic therapy. Microbiological confirmation takes 24 to 48 h. The use of screening methods, such as cytometry and automated microscopic analysis of urine sediment, allows the rapid prediction of negative samples. In addition, matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) is a widely established technique in clinical microbiology laboratories used to identify microorganisms. We evaluated the ability of MALDI-TOF MS to identify microorganisms from direct urine samples and the predictive value of automated analyzers for the identification of microorganisms in urine by MALDI-TOF MS. A total of 451 urine samples from patients with suspected UTIs were first analyzed using the Sysmex UF-1000iflow cytometer, an automatic sediment analyzer with microscopy (SediMax), culture, and then processed by MALDI-TOF MS with a simple triple-centrifuged procedure to obtain a pellet that was washed and centrifuged and finally applied directly to the MALDI-TOF MS plate. The organisms in 336 samples were correctly identified, mainly those with Gram-negative bacteria (86.10%). No microorganisms were misidentified, and noCandidaspp. were correctly identified. Regarding the data from autoanalyzers, the best bacteriuria cutoffs were 1,000 and 200 U/μl for UF-1000iand SediMax, respectively. It was concluded that the combination of a urine screening method and MALDI-TOF MS provided a reliable identification from urine samples, especially in those containing Gram-negative bacteria. PMID:26818668

  7. A comprehensive quantification method for eicosanoids and related compounds by using liquid chromatography/mass spectrometry with high speed continuous ionization polarity switching.

    PubMed

    Yamada, Masaki; Kita, Yoshihiro; Kohira, Takahiro; Yoshida, Kenji; Hamano, Fumie; Tokuoka, Suzumi M; Shimizu, Takao

    2015-07-15

    Fatty acids and related metabolites, comprising several hundreds of molecular species, are an important target in disease metabolomics, as they are involved in various mammalian pathologies and physiologies. Selected reaction monitoring (SRM) analysis, which is capable of monitoring hundreds of compounds in a single run, has been widely used for comprehensive quantification. However, it is difficult to monitor a large number of compounds with different ionization polarity, as polarity switching requires a sub-second period per cycle in classical mass spectrometers. In the present study, we developed and evaluated a comprehensive quantification method for eicosanoids and related compounds by using LC/MS with high-speed continuous ionization polarity switching. The new method employs a fast (30ms/cycle) continuous ionization polarity switching, and differentiates 137 targets either by chromatography or by SRM transition. Polarity switching did not affect the lower limits of quantification, which ranged similarly from 0.5 to 200pg on column. Lipid extracts from mouse tissues were analyzed by this method, and 65 targets were quantitatively detected in the brain, including 6 compounds analyzed in the positive ion mode. We demonstrated that a fast continuous ionization polarity switching enables the quantification of a wide variety of lipid mediator species without compromising the sensitivity and reliability. PMID:26046978

  8. Inflation-Fixation Method for Lipidomic Mapping of Lung Biopsies by Matrix Assisted Laser Desorption/Ionization-Mass Spectrometry Imaging.

    PubMed

    Carter, Claire L; Jones, Jace W; Farese, Ann M; MacVittie, Thomas J; Kane, Maureen A

    2016-05-01

    Chronic respiratory diseases are among the leading causes of deaths worldwide and major contributors of morbidity and global disease burden. To appropriately investigate lung disease, the respiratory airways must be fixed in their physiological orientation and should be inflated prior to investigations. We present an inflation-fixation method that enables lipidomic investigations of whole lung samples and resected biopsy specimens by matrix-assisted laser desorption/ionization-mass spectrometry imaging (MALDI-MSI). Formalin-inflation enables sample preparation to parallel standard clinical and surgical procedures, in addition to greatly reducing the complexity of analysis, by decreasing the number of analytes in the MALDI plume and reducing adduct formation in the resulting mass spectra. The reduced complexity increased sensitivity and enabled high-resolution imaging acquisitions without any loss in analyte detection at 10 and 20 μm scans. We present a detailed study of over 100 lipid ions detected in positive and negative ion modes covering the conducting and respiratory airways and parts of the peripheral nervous tissue running through the lungs. By defining the resolution required for clear definition of the alveolar space and thus the respiratory airways we have provided a guideline for MSI investigations of respiratory diseases involving the airways, including the interstitium. This study has provided a detailed map of lipid species and their localization within larger mammalian lung samples, for the first time, thus categorizing the lipidome for future MALDI-MSI studies of pulmonary diseases. PMID:27028398

  9. A rapid liquid chromatography electrospray ionization mass spectrometry(n) method for evaluation of synephrine in Citrus aurantium L. samples.

    PubMed

    Mattoli, Luisa; Cangi, Francesca; Maidecchi, Anna; Ghiara, Caterina; Tubaro, Michela; Traldi, Pietro

    2005-12-28

    Immature bitter orange fruit and its extracts have been introduced into the market as an alternative to Ephedra in weight loss products. However, the safety of the immature bitter orange fruit and its extracts is a debated argument due to the presence of synephrine, a constituent known as a sympathomimetic agent. In this paper, we describe the development of a new, rapid, and simple liquid chromatography-electrospray ionization-tandem mass spectrometry method devoted to the quantitative determination of synephrine in bitter orange samples, containing a high quantity of synephrine, and sweet orange samples, known to contain a low level of synephrine but at the same time being one of the main synephrine sources in a normal human diet. Two bitter orange dry extracts containing 5 and 6% sSynephrine and 10 sweet orange samples have been analyzed. Between the sweet orange samples, six were fresh oranges and four were fresh-squeezed juices; in these samples, the synephrine levels ranged from 0.00128 to 0.00349%. PMID:16366666

  10. Method for ultra-trace cesium isotope ratio measurements from environmental samples using thermal ionization mass spectrometry

    SciTech Connect

    Snow, Mathew S.; Snyder, Darin C.; Mann, Nick R.; White, Byron M.

    2015-05-01

    135Cs/137Cs isotope ratios can provide the age, origin and history of environmental Cs contamination. Relatively high precision 135Cs/137Cs isotope ratio measurements from samples containing femtogram quantities of 137Cs are needed to accurately track contamination resuspension and redistribution following environmental 137Cs releases; however, mass spectrometric analyses of environmental samples are limited by the large quantities of ionization inhibitors and isobaric interferences which are present at relatively high concentrations in the environment. We report a new approach for Cs purification from environmental samples. An initial ammonium molybdophosphate-polyacrylonitrile (AMP-PAN) column provides a robust method for extracting Cs under a wide variety of sample matrices and mass loads. Cation exchange separations using a second AMP-PAN column result in more than two orders of magnitude greater Cs/Rb separation factors than commercially available strong cation exchangers. Coupling an AMP-PAN cation exchanging step to a microcation column (AG50W resin) enables consistent 2-4% (2σ) measurement errors for samples containing 3-6,000 fg 137Cs, representing the highest precision 135Cs/137Cs ratio measurements currently reported for soil samples at the femtogram level.

  11. Nonsequential double ionization of molecules

    SciTech Connect

    Prauzner-Bechcicki, Jakub S.; Sacha, Krzysztof; Zakrzewski, Jakub; Eckhardt, Bruno

    2005-03-01

    Double ionization of diatomic molecules by short linearly polarized laser pulses is analyzed. We consider the final stage of the ionization process, that is the decay of a highly excited two electron molecule, which is formed after rescattering. The saddles of the effective adiabatic potential energy close to which simultaneous escape of electrons takes place are identified. Numerical simulations of the ionization of molecules show that the process can be dominated by either sequential or nonsequential events. In order to increase the ratio of nonsequential to sequential ionizations very short laser pulses should be applied.

  12. Methodical guidelines in federal ordinances to assign wastes to treatment and final storage

    NASA Astrophysics Data System (ADS)

    Fahrni, H. P.

    The federal Office for Environmental Protection is actually preparing an ordinance containing stringent criteria for the choice of disposal methods and requirements for materials suitable for final storage. This requirement shall guarantee that even untreated leachate of a final storage respects the existing limits for waste water effluents and may be discharged directly in surface waters. In a final storage site only substances are allowed which do not react with itself, with ambient air or water. To avoid slow biological fermentation organic chemicals are not suitable for final storage. Inorganic compounds shall not be soluble in water. For that reason the results of a leaching test are crucial.

  13. Stability and dissociation dynamics of N2 (++) ions following core ionization studied by an Auger-electron-photoion coincidence method.

    PubMed

    Iwayama, H; Kaneyasu, T; Hikosaka, Y; Shigemasa, E

    2016-07-21

    An Auger-electron-photoion coincidence (AEPICO) method has been applied to study the stability and dissociation dynamics of dicationic states after the N K-shell photoionization of nitrogen molecules. From time-of-flight and kinetic energy analyses of the product ions, we have obtained coincident Auger spectra associated with metastable states of N2 (++) ions and dissociative states leading to N2 (++) → N(+) + N(+) and N(++) + N. To investigate the production of dissociative states, we present two-dimensional AEPICO maps which reveal the correlations between the binding energies of the Auger final states and the ion kinetic energy release. These correlations have been used to determine the dissociation limits of individual Auger final states. PMID:27448885

  14. A new method for total OH reactivity measurements using a fast Gas Chromatographic Photo-Ionization Detector (GC-PID)

    NASA Astrophysics Data System (ADS)

    Nölscher, A. C.; Sinha, V.; Bockisch, S.; Klüpfel, T.; Williams, J.

    2012-05-01

    The primary and most important oxidant in the atmosphere is the hydroxyl radical (OH). Currently OH sinks, particularly gas phase reactions, are poorly constrained. One way to characterize the overall sink of OH is to measure directly the ambient loss rate of OH, the total OH reactivity. To date direct measurements of total OH reactivity have been either performed using a Laser Induced Fluorescence (LIF) system ("pump-and-probe" or "flow reactor") or the Comparative Reactivity Method (CRM) with a Proton Transfer Reaction Mass Spectrometer (PTR-MS). Both techniques require large, complex and expensive detection systems. This study presents a feasibility assessment for CRM total OH reactivity measurements using a new detector, a Gas Chromatographic Photo-Ionization Detector (GC-PID). Such a system is smaller, more portable, less power consuming and less expensive than other total OH reactivity measurement techniques. Total OH reactivity is measured by the CRM using a competitive reaction between a reagent (here pyrrole) with OH alone and in the presence of atmospheric reactive molecules. The new CRM method for total OH reactivity has been tested with parallel measurements of the GC-PID and the previously validated PTR-MS as detector for the reagent pyrrole during laboratory experiments, plant chamber and boreal field studies. Excellent agreement of both detectors was found when the GC-PID was operated under optimum conditions. Time resolution (60-70 s), sensitivity (LOD 3-6 s-1) and overall uncertainty (25% in optimum conditions) for total OH reactivity were equivalent to PTR-MS based total OH reactivity measurements. One drawback of the GC-PID system was the steady loss of sensitivity and accuracy during intensive measurements lasting several weeks, and a possible toluene interference. Generally, the GC-PID system has been shown to produce closely comparable results to the PTR-MS and thus in suitable environments (e.g. forests) it presents a viably economical

  15. SU-E-T-561: Development of Depth Dose Measurement Technique Using the Multilayer Ionization Chamber for Spot Scanning Method

    SciTech Connect

    Takayanagi, T; Fujitaka, S; Umezawa, M; Ito, Y; Nakashima, C; Matsuda, K

    2014-06-01

    Purpose: To develop a measurement technique which suppresses the difference between profiles obtained with a multilayer ionization chamber (MLIC) and with a water phantom. Methods: The developed technique multiplies the raw MLIC data by a correction factor that depends on the initial beam range and water equivalent depth. The correction factor is derived based on a Bragg curve calculation formula considering range straggling and fluence loss caused by nuclear reactions. Furthermore, the correction factor is adjusted based on several integrated depth doses measured with a water phantom and the MLIC. The measured depth dose profiles along the central axis of the proton field with a nominal field size of 10 by 10 cm were compared between the MLIC using the new technique and the water phantom. The spread out Bragg peak was 20 cm for fields with a range of 30.6 cm and 6.9 cm. Raw MLIC data were obtained with each energy layer, and integrated after multiplying by the correction factor. The measurements were performed by a spot scanning nozzle at Nagoya Proton Therapy Center, Japan. Results: The profile measured with the MLIC using the new technique is consistent with that of the water phantom. Moreover, 97% of the points passed the 1% dose /1mm distance agreement criterion of the gamma index. Conclusion: We have demonstrated that the new technique suppresses the difference between profiles obtained with the MLIC and with the water phantom. It was concluded that this technique is useful for depth dose measurement in proton spot scanning method.

  16. New method for caffeine quantification by planar chromatography coupled with electropray ionization mass spectrometry using stable isotope dilution analysis.

    PubMed

    Aranda, Mario; Morlock, Gertrud

    2007-01-01

    A new high-performance thin-layer chromatography/electrospray ionization mass spectrometry (HPTLC/ESI-MS) method for the quantification of caffeine in pharmaceutical and energy drink samples was developed using stable isotope dilution analysis (SIDA). After sample preparation, samples and caffeine standard were applied on silica gel 60 F254 HPTLC plates and over-spotted with caffeine-d3 used for correction of the plunger positioning. After chromatography, densitometric detection was performed by UV absorption at 274 nm. The bands were then eluted by means of a plunger-based extractor into the ESI interface of a single-quadrupole mass spectrometer. For quantification by MS the [M+H]+ ions of caffeine and caffeine-d3 were recorded in the positive ion single ion monitoring (SIM) mode at m/z 195 and 198, respectively. The calibration showed a linear regression with a determination coefficient (R2) of 0.9998. The repeatability (RSD, n=6) in matrix wasmethod accuracy was evaluated by comparing the results obtained by HPTLC/SIDA-ESI-MS with those from the validated HPTLC/UV method. The results for pharmaceutical and energy drink samples were (ng/band) 99.82+/-3.75 and 338.09+/-4.87 by HPTLC/SIDA-ESI-MS and 104.74+/-1.51 and 334.86+/-5.63 by HPTLC/UV. According to the F-test (homogeneity of variances) and the t-test (comparison of means) the two methods show no significant difference. The detection and quantification limits were 75 and 250 microg L-1 (0.75 and 2.5 ng/band), respectively, which were a factor of 13 lower than those established for HPTLC/UV. The positioning error (RSD+/-6%) was calculated by comparing HPTLC/SIDA-ESI-MS with HPTLC/ESI-MS. However, using SIDA the positioning error was nullified. HPTLC/SIDA-ESI-MS was demonstrated to be a

  17. Diclofenac in municipal wastewater treatment plant: quantification using laser diode thermal desorption--atmospheric pressure chemical ionization--tandem mass spectrometry approach in comparison with an established liquid chromatography-electrospray ionization-tandem mass spectrometry method.

    PubMed

    Lonappan, Linson; Pulicharla, Rama; Rouissi, Tarek; Brar, Satinder K; Verma, Mausam; Surampalli, Rao Y; Valero, José R

    2016-02-12

    Diclofenac (DCF), a prevalent non-steroidal anti-inflammatory drug (NSAID) is often detected in wastewater and surface water. Analysis of the pharmaceuticals in complex matrices is often laden with challenges. In this study a reliable, rapid and sensitive method based on laser diode thermal desorption/atmospheric pressure chemical ionization (LDTD/APCI) coupled with tandem mass spectrometry (MS/MS) has been developed for the quantification of DCF in wastewater and wastewater sludge. An established conventional LC-ESI-MS/MS (liquid chromatography-electrospray ionization-tandem mass spectrometry) method was compared with LDTD-APCI-MS/MS approach. The newly developed LDTD-APCI-MS/MS method reduced the analysis time to 12s in lieu of 12 min for LC-ESI-MS/MS method. The method detection limits for LDTD-APCI-MS/MS method were found to be 270 ng L(-1) (LOD) and 1000 ng L(-1) (LOQ). Furthermore, two extraction procedures, ultrasonic assisted extraction (USE) and accelerated solvent extraction (ASE) for the extraction of DCF from wastewater sludge were compared and ASE with 95.6 ± 7% recovery was effective over USE with 86 ± 4% recovery. The fate and partitioning of DCF in wastewater (WW) and wastewater sludge (WWS) in wastewater treatment plant was also monitored at various stages of treatment in Quebec Urban community wastewater treatment plant. DCF exhibited affinity towards WW than WWS with a presence about 60% of DCF in WW in contrary with theoretical prediction (LogKow=4.51). PMID:26805597

  18. Examinations in the Final Year of Transition to Mathematical Methods Computer Algebra System (CAS)

    ERIC Educational Resources Information Center

    Leigh-Lancaster, David; Les, Magdalena; Evans, Michael

    2010-01-01

    2009 was the final year of parallel implementation for Mathematical Methods Units 3 and 4 and Mathematical Methods (CAS) Units 3 and 4. From 2006-2009 there was a common technology-free short answer examination that covered the same function, algebra, calculus and probability content for both studies with corresponding expectations for key…

  19. Approximate method for estimating plasma ionization characteristics based on numerical simulation of the dynamics of a plasma bunch with a high specific energy in the upper ionosphere

    NASA Astrophysics Data System (ADS)

    Motorin, A. A.; Stupitsky, E. L.; Kholodov, A. S.

    2016-07-01

    The spatiotemporal pattern for the development of a plasma cloud formed in the ionosphere and the main cloud gas-dynamic characteristics have been obtained from 3D calculations of the explosion-type plasmodynamic flows previously performed by us. An approximate method for estimating the plasma temperature and ionization degree with the introduction of the effective adiabatic index has been proposed based on these results.

  20. Newborn screening of inborn errors of metabolism by capillary electrophoresis-electrospray ionization-mass spectrometry: a second-tier method with improved specificity and sensitivity.

    PubMed

    Chalcraft, Kenneth R; Britz-McKibbin, Philip

    2009-01-01

    The advent of electrospray-ionization mass spectrometry (ESI-MS) has given rise to expanded newborn screening programs for the early detection of inborn errors of metabolism (IEM). Despite the benefit of high-throughput screening for disease prognosis, conventional ESI-MS methods are limited by inadequate specificity, complicated sample handling, and low positive predictive outcome that can contribute to a high rate of false-positives. Herein, we report a robust strategy for neonatal screening based on capillary electrophoresis-electrospray ionization-mass spectrometry (CE-ESI-MS) that offers a convenient platform for the direct analysis of amino acids, acylcarnitines, and their stereoisomers from dried blood spot (DBS) extracts without chemical derivatization. On-line sample preconcentration with desalting by CE-ESI-MS allowed for improved concentration sensitivity when detecting poorly responsive metabolites in complex biological samples without ionization suppression or isomeric/isobaric interferences. Method validation demonstrated that accurate yet precise quantification can be achieved for 20 different amino acid and acylcarnitine biomarkers associated with IEMs when using a single non-deuterated internal standard. CE-ESI-MS represents a promising second-tier method in newborn screening programs that is compatible with ESI-MS/MS technology in cases when improved specificity and sensitivity is warranted for diagnosis confirmation and subsequent monitoring. PMID:19117458

  1. Ionization chamber

    DOEpatents

    Walenta, Albert H.

    1981-01-01

    An ionization chamber has separate drift and detection regions electrically isolated from each other by a fine wire grid. A relatively weak electric field can be maintained in the drift region when the grid and another electrode in the chamber are connected to a high voltage source. A much stronger electric field can be provided in the detection region by connecting wire electrodes therein to another high voltage source. The detection region can thus be operated in a proportional mode when a suitable gas is contained in the chamber. High resolution output pulse waveforms are provided across a resistor connected to the detection region anode, after ionizing radiation enters the drift region and ionize the gas.

  2. Ionization chamber

    DOEpatents

    Walenta, A.H.

    An ionization chamber is described which has separate drift and detection regions electrically isolated from each other by a fine wire grid. A relatively weak electric field can be maintained in the drift region when the grid and another electrode in the chamber are connected to a high voltage source. A much stronger electric field can be provided in the detection region by connecting wire electrodes therein to another high voltage source. The detection region can thus be operated in a proportional mode when a suitable gas is contained in the chamber. High resolution output pulse waveforms are provided across a resistor connected to the detection region anode, after ionizing radiation enters the drift region and ionizes the gas.

  3. Ionization of polarized hydrogen atoms

    SciTech Connect

    Alessi, J.G.

    1983-01-01

    Methods are discussed for the production of polarized H/sup -/ ions from polarized atoms produced in ground state atomic beam sources. Present day sources use ionizers of two basic types - electron ionizers for H/sup +/ Vector production followed by double charge exchange in a vapor, or direct H/sup -/ Vector production by charge exchange of H/sup 0/ with Cs/sup 0/. Both methods have ionization efficiencies of less than 0.5%. Ionization efficiencies in excess of 10% may be obtained in the future by the use of a plasma ionizer plus charge exchange in Cs or Sr vapor, or ionization by resonant charge exchange with a self-extracted D/sup -/ beam from a ring magnetron or HCD source. 36 references, 4 figures.

  4. IONIZATION CHAMBER

    DOEpatents

    Redman, W.C.; Shonka, F.R.

    1958-02-18

    This patent describes a novel ionization chamber which is well suited to measuring the radioactivity of the various portions of a wire as the wire is moved at a uniform speed, in order to produce the neutron flux traverse pattern of a reactor in which the wire was previously exposed to neutron radiation. The ionization chamber of the present invention is characterized by the construction wherein the wire is passed through a tubular, straight electrode and radiation shielding material is disposed along the wire except at an intermediate, narrow area where the second electrode of the chamber is located.

  5. A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants.

    PubMed

    Golubeva, Anna A; Pieniazek, Piotr A; Krylov, Anna I

    2009-03-28

    An implementation of gradient and energy calculations for configuration interaction variant of equation-of-motion coupled cluster with single and double substitutions for ionization potentials (EOM-IP-CCSD) is reported. The method (termed IP-CISD) treats the ground and excited doublet electronic states of an N-electron system as ionizing excitations from a closed-shell N+1-electron reference state. The method is naturally spin adapted, variational, and size intensive. The computational scaling is N(5), in contrast with the N(6) scaling of EOM-IP-CCSD. The performance and capabilities of the new approach are demonstrated by application to the uracil cation and water and benzene dimer cations by benchmarking IP-CISD against more accurate IP-CCSD. The equilibrium geometries, especially relative differences between different ionized states, are well reproduced. The average absolute errors and the standard deviations averaged for all bond lengths in all electronic states (58 values in total) are 0.014 and 0.007 A, respectively. IP-CISD systematically underestimates intramolecular distances and overestimates intermolecular ones, because of the underlying uncorrelated Hartree-Fock reference wave function. The IP-CISD excitation energies of the cations are of a semiquantitative value only, showing maximum errors of 0.35 eV relative to EOM-IP-CCSD. Trends in properties such as dipole moments, transition dipoles, and charge distributions are well reproduced by IP-CISD. PMID:19334814

  6. Ambient ionization mass spectrometry

    NASA Astrophysics Data System (ADS)

    Lebedev, A. T.

    2015-07-01

    Ambient ionization mass spectrometry emerged as a new scientific discipline only about ten years ago. A considerable body of information has been reported since that time. Keeping the sensitivity, performance and informativity of classical mass spectrometry methods, the new approach made it possible to eliminate laborious sample preparation procedures and triggered the development of miniaturized instruments to work directly in the field. The review concerns the theoretical foundations and design of ambient ionization methods. Their advantages and drawbacks, as well as prospects for application in chemistry, biology, medicine, environmetal analysis, etc., are discussed. The bibliography includes 194 references.

  7. Characteristics of low-temperature plasma ionization for ambient mass spectrometry compared to electrospray ionization and atmospheric pressure chemical ionization.

    PubMed

    Albert, Anastasia; Engelhard, Carsten

    2012-12-18

    Ambient desorption/ionization mass spectrometry (ADI-MS) is an attractive method for direct analysis with applications in homeland security, forensics, and human health. For example, low-temperature plasma probe (LTP) ionization was successfully used to detect, e.g., explosives, drugs, and pesticides directly on the target. Despite the fact that the field is gaining significant attention, few attempts have been made to classify ambient ionization techniques based on their ionization characteristics and performance compared to conventional ionization sources used in mass spectrometry. In the present study, relative ionization efficiencies (RIEs) for a large group of compound families were determined with LTP-Orbitrap-MS and compared to those obtained with electrospray ionization mass spectrometry (ESI-MS) and atmospheric pressure chemical ionization mass spectrometry (APCI-MS). RIEs were normalized against one reference compound used across all methods to ensure comparability of the results. Typically, LTP analyte ionization through protonation/deprotonation (e.g., 4-acetamidophenol) was observed; in some cases (e.g., acenaphthene) radicals were formed. Amines, amides, and aldehydes were ionized successfully with LTP. A benefit of LTP over conventional methods is the possibility to successfully ionize PAHs and imides. Here, the studied model compounds could be detected by neither APCI nor ESI. LTP is a relatively soft ionization method because little fragmentation of model compounds was observed. It is considered to be an attractive method for the ionization of low molecular weight compounds over a relatively wide polarity range. PMID:23134531

  8. Analysis of the Methods Used for Identifying Potential School Dropouts. Final Report.

    ERIC Educational Resources Information Center

    Neyman, C. A., Jr.

    This final report analyzes the research methods used in the identification of potential dropouts. This program was administered under Title I (ESEA, 1965) in the District of Columbia (see also ED 049 319). Three forms were used in the evaluation of Title I students identified as potential dropouts during the school year 1967-68: (1) Student…

  9. Writing Cover Letters That Address Instructor Feedback Improves Final Papers in a Research Methods Course

    ERIC Educational Resources Information Center

    Daniel, Frances; Gaze, Catherine M.; Braasch, Jason L. G.

    2015-01-01

    We examined how writing cover letters to the instructor influenced final papers in research methods courses. After receiving instructor feedback on drafts of each section of an American Psychological Association style research paper throughout the semester, students in two classes wrote cover letters to the instructor explaining how the instructor…

  10. Clusters: Elucidating the dynamics of ionization events and ensuing reactions in the condensed phase. Final technical report, March 1, 1991--February 28, 1994

    SciTech Connect

    Castleman, A.W. Jr.

    1994-10-01

    Chemical reactions that proceed following either a photophysical or ionizing event, are directly influenced by the mechanisms of energy transfer and dissipation away from the site of absorption. Neighboring solvent or solute molecules can affect this by collisional deactivation (removal of energy), through effects in which dissociating molecules are kept in relatively close proximity for comparatively long periods of time due to the presence of the solvent, and in other ways where the solvent influences the energetics of the reaction coordinate. Research on clusters offers promise of elucidating the molecular details of these processes. The studies have focused on providing critical information on problems in radiation biology through investigations of reactions of molecules which simulate functional groups in biological systems, as they proceed following the absorption of ionizing radiation. The overall objective of the program has been to undertake basic underpinning research that contributes to a quantification of the behavior of radionuclides and pollutants associated with advanced energy activities after these materials emanate from their source and are transferred through the environment to the biota and human receptor. Some of the studies have dealt with the interaction of electromagnetic radiation with matter yielding new data that finds value in assessing photoinduced transformation of pollutants including reactions which take place on aerosol particles, as well as those of species which become transformed into aerosols as a result of their chemical and physical interactions.

  11. The NASA digital VGH program. Exploration of methods and final results. Volume 1: Development of methods

    NASA Technical Reports Server (NTRS)

    Crabill, Norman L.

    1989-01-01

    Two hundred hours of Lockheed L 1011 digital flight data recorder data taken in 1973 were used to develop methods and procedures for obtaining statistical data useful for updating airliner airworthiness design criteria. Five thousand hours of additional data taken in 1978 to 1982 are reported in volumes 2, 3, 4 and 5.

  12. Determination of a three-step excitation and ionization scheme for resonance ionization and ultratrace analysis of Np-237

    NASA Astrophysics Data System (ADS)

    Raeder, S.; Stöbener, N.; Gottwald, T.; Passler, G.; Reich, T.; Trautmann, N.; Wendt, K.

    2011-03-01

    The long-lived radio isotope 237Np is generated within the nuclear fuel cycle and represents a major hazard in the final disposal of nuclear waste. Related geochemical research requires sensitive methods for the detection of ultratrace amounts of neptunium in environmental samples. Resonance ionization mass spectrometry (RIMS) has proven to be one of the most sensitive methods for the detection of plutonium. A precondition for the application of RIMS to ultratrace analysis of neptunium is the knowledge of an efficient and selective scheme for optical excitation and ionization. Therefore, a multitude of medium to high-lying atomic levels in neptunium was located by applying in-source resonance ionization spectroscopy. By using excitation via six previously known first excited, intermediate levels of odd parity, a set of twelve so far unknown high-lying levels of even parity were identified and studied further for their suitability in resonant excitation/ionization schemes. Autoionizing resonances for efficient ionization of neptunium atoms were subsequently accessed spectroscopically. Altogether five resonance ionization schemes were investigated and characterized concerning their saturation behavior and relative efficiency. Applying a calibrated sample, an overall efficiency of 0.3 % was determined.

  13. A novel method to estimate the impact parameter on a drift cell by using the information of single ionization clusters

    NASA Astrophysics Data System (ADS)

    Signorelli, G.; D`Onofrio, A.; Venturini, M.

    2016-07-01

    Measuring the time of each ionization cluster in drift chambers has been proposed to improve the single hit resolution, especially for very low mass tracking systems. Ad hoc formulae have been developed to combine the information from the single clusters. We show that the problem falls in a wide category of problems that can be solved with an algorithm called Maximum Possible Spacing (MPS) which has been demonstrated to find the optimal estimator. We show that the MPS approach is applicable and gives the expected results. Its application in a real tracking device, namely the MEG II cylindrical drift chamber, is discussed.

  14. Final state interactions and the transverse structure of the pion using non-perturbative eikonal methods

    SciTech Connect

    Marc Schlegel, Leonard Gamberg

    2010-02-01

    In the factorized picture of semi-inclusive hadronic processes the naive time reversal-odd parton distributions exist by virtue of the gauge link which renders it color gauge invariant. The link characterizes the dynamical effect of initial/final-state interactions of the active parton due soft gluon exchanges with the target remnant. Though these interactions are non-perturbative, studies of final-state interaction have been approximated by perturbative one-gluon approximation in Abelian models. We include higher-order contributions by applying non-perturbative eikonal methods incorporating color degrees of freedom in a calculation of the Boer-Mulders function of the pion. Using this framework we explore under what conditions the Boer Mulders function can be described in terms of factorization of final state interactions and a spatial distribution in impact parameter space.

  15. Final state interactions and the transverse structure of the pion using non-perturbative eikonal methods

    DOE PAGESBeta

    Gamberg, Leonard; Schlegel, Marc

    2010-01-18

    In the factorized picture of semi-inclusive hadronic processes the naive time reversal-odd parton distributions exist by virtue of the gauge link which renders it color gauge invariant. The link characterizes the dynamical effect of initial/final-state interactions of the active parton due soft gluon exchanges with the target remnant. Though these interactions are non-perturbative, studies of final-state interaction have been approximated by perturbative one-gluon approximation in Abelian models. We include higher-order contributions by applying non-perturbative eikonal methods incorporating color degrees of freedom in a calculation of the Boer-Mulders function of the pion. Lastly, using this framework we explore under what conditionsmore » the Boer Mulders function can be described in terms of factorization of final state interactions and a spatial distribution in impact parameter space.« less

  16. Final state interactions and the transverse structure of the pion using non-perturbative eikonal methods

    SciTech Connect

    Gamberg, Leonard; Schlegel, Marc

    2010-01-18

    In the factorized picture of semi-inclusive hadronic processes the naive time reversal-odd parton distributions exist by virtue of the gauge link which renders it color gauge invariant. The link characterizes the dynamical effect of initial/final-state interactions of the active parton due soft gluon exchanges with the target remnant. Though these interactions are non-perturbative, studies of final-state interaction have been approximated by perturbative one-gluon approximation in Abelian models. We include higher-order contributions by applying non-perturbative eikonal methods incorporating color degrees of freedom in a calculation of the Boer-Mulders function of the pion. Lastly, using this framework we explore under what conditions the Boer Mulders function can be described in terms of factorization of final state interactions and a spatial distribution in impact parameter space.

  17. Comparison of electrospray ionization and atmospheric pressure photoionization liquid chromatography mass spectrometry methods for analysis of ergot alkaloids from endophyte-infected sleepygrass (Achnatherum robustum).

    PubMed

    Jarmusch, Alan K; Musso, Ashleigh M; Shymanovich, Tatsiana; Jarmusch, Scott A; Weavil, Miranda J; Lovin, Mary E; Ehrmann, Brandie M; Saari, Susanna; Nichols, David E; Faeth, Stanley H; Cech, Nadja B

    2016-01-01

    Ergot alkaloids are mycotoxins with an array of biological effects. With this study, we investigated for the first time the application of atmospheric pressure photoionization (APPI) as an ionization method for LC-MS analysis of ergot alkaloids, and compared its performance to that of the more established technique of electrospray ionization (ESI). Samples of the grass Achnatherum robustum infected with the ergot producing Epichloë fungus were extracted using cold methanol and subjected to reserved-phase HPLC-ESI-MS and HPLC-APPI-MS analysis. The ergot alkaloids ergonovine and lysergic acid amide were detected in these samples, and quantified via external calibration. Validation parameters were recorded in accordance with ICH guidelines. A triple quadrupole MS operated in multiple reaction monitoring yielded the lowest detection limits. The performance of APPI and ESI methods was comparable. Both methods were subject to very little matrix interference, with percent recoveries ranging from 82% to 100%. As determined with HPLC-APPI-MS quantification, lysergic acid amide and ergonovine were extracted from an A. robustum sample infected with the Epichloë fungus at concentrations of 1.143±0.051 ppm and 0.2822±0.0071 ppm, respectively. There was no statistically significant difference between these concentrations and those determined using ESI for the same samples. PMID:26340558

  18. Iron ionization and recombination rates and ionization equilibrium

    NASA Technical Reports Server (NTRS)

    Arnaud, M.; Raymond, J.

    1992-01-01

    In the past few years important progress has been made on the knowledge of ionization and recombination rates of iron, an astrophysically abundant heavy element and a major impurity in laboratory fusion devices. We make a critical review of the existing data on ionization and dielectronic recombination and present new computations of radiative recombination rate coefficients of Fe(+14) through Fe(+25) using the photoionization cross sections of Clark et al. (1986). We provide analytical fits to the recommended data (direct ionization and excitation-autoionization cross sections; radiative and dielectronic recombination rate coefficients). Finally we determine the iron ionic fractions at ionization equilibrium and compare them with previous computations as well as with observational data.

  19. Investigation of electric field distribution on FAC-IR-300 ionization chamber

    NASA Astrophysics Data System (ADS)

    Mohammadi, S. M.; Tavakoli-Anbaran, H.; Zeinali, H. Z.

    2016-07-01

    One of the important parameters for establishing charge particle equilibrium (CPE) conditions of free-air ionization chamber is an electric field distribution. In this paper, electric field distribution inside the ionization chamber was investigated by finite element method. For this purpose, the effects of adding guard plate and guard strips on the electric field distribution in the ionization chamber were studied. it is necessary to apply a lead box around the ionization chamber body to avoid of scattered radiation effects on the ionization chamber operation, but the lead box changes the electric field distribution. In the following, the effect of lead box on the electric field distribution was studied. Finally, electric field distribution factor (kfield) was calculated by the simulation. The results of the simulation showed that presence of the guard plate and guard strips, and applying a suitable potential to lead box, a convergence of kfield to 1 was achieved.

  20. Application of the partial-Fourier-transform approach for tunnel ionization of molecules

    NASA Astrophysics Data System (ADS)

    Liu, Mingming; Liu, Yunquan

    2016-04-01

    Combining the partial-Fourier-transform approach with Wenzel-Kramers-Brillouin approximation, we theoretically study the strong-field tunneling ionization of diatomic and polyatomic molecules. First we obtain the analytical expression of momentum distribution at the tunnel exit of diatomic molecules, and then we calculate the alignment-dependent ionization rate at different laser intensities and internuclear distances. We show that the internuclear distance has a significant effect on the alignment dependence of the ionization rate. Using this approach, we can also separate the contributions of each atomic center and show the interference effect between them. Finally, we extend this method to a polyatomic molecule, benzene, as an example.

  1. Reinforced polyquinoxaline gasket and method of preparing the same. [resistant to ionizing radiation and liquid hydrogen temperatures

    NASA Technical Reports Server (NTRS)

    Vanauken, R. (Inventor)

    1974-01-01

    A gasket or seal resistant to ionizing radiation and liquid hydrogen temperatures is made up of a laminated polyquinoxaline resin-fiberglass cloth body portion and a molded polyquinoxaline encapsulating film. The laminated body is prepared by stacking thin sheets of the resin alternately with fiberglass cloth and heating the assembly under pressure with the temperature, pressure and resin film thickness being controlled so that only partial impregnation of the fiberglass cloth is produced. The encapsulating resin film is preheated at about 300 f and applied to the laminate body by molding at a temperature of about 625 F. The molded gasket is then deflashed and post-cured by heating at 675 to 700 F.

  2. Extraction Chromatographic Methods in the Sample Preparation Sequence for Thermal Ionization Mass Spectrometric Analysis of Plutonium Isotopes

    SciTech Connect

    Grate, Jay W.; O'Hara, Matthew J.; Farawila, Anne F.; Douglas, Matthew; Haney, Morgan M.; Peterson, Steve L.; Maiti, Tapas C.; Aardahl, Christopher L.

    2011-10-17

    A sample preparation sequence for actinide isotopic analysis by TIMS is described that includes column-based extraction chromatography as the first separation step, followed by anion exchange column separations. The sequence is designed to include a wet ashing step after the extraction chromatography to prevent any leached extractant or oxalic acid eluent reagents from interfering with subsequent separations, source preparation, or TIMS ionization. TEVA-resin and DGA-resin materials, containing extractants that consist only of C, N, O, and H atoms, were investigated for isolation of plutonium. Radiotracer level studies confirmed expected high yields from column-based separation procedures. Femtogram-level studies were carried out with TIMS detection, using multiple isotopic spikes through the separation sequence. Pu recoveries were 87% and 86% for TEVA- and DGA-resins separations respectively. The Pu recoveries from 400 {mu}L anion-exchange column separations were 89% and 93% for trial sequences incorporating TEVA and DGA-resin. Thus, a prior extraction chromatography step in the sequence did not interfere with the subsequent anion exchange separation when a simple wet ash step was carried out in between these column separations. The average measurement efficiency, for Pu, encompassing the chemical separation recoveries and the TIMS ionization efficiency, was 2.73 {+-} 0.77% (2-sigma) for the DGA-resin trials and 2.67 {+-} 0.54% for the TEVA-resin trials, compared to 3.41% and 2.37% (average 2.89%) for two spikes in the experimental set. These compare with an average measurement efficiency of 2.78 {+-} 1.70%, n = 33 from process benchmark analyses using Pu spikes processed through a sequence of oxalate precipitation, wet ash, iron hydroxide precipitation, and anion exchange column separations. We conclude that extraction chromatography can be a viable separation procedure as part of a multistep sequence for TIMS sample preparation.

  3. Polarization phenomena in multiphoton ionization of atoms

    NASA Technical Reports Server (NTRS)

    Jacobs, V. L.

    1973-01-01

    The theory of multiphoton ionization for an atomic system of arbitrary complexity is developed using a density matrix formalism. An expression is obtained which determines the differential N-photon ionization cross section as a function of the polarization states of the target atom and the incident radiation. The parameters which characterize the photoelectron angular distribution are related to the general reduced matrix elements for the N-photon transition. Two-photon ionization of unpolarized atoms is treated as an illustration of the use of the theory. The dependence of the multiphoton ionization cross section on the polarization state of the incident radiation, which has been observed in two- and three-photon ionization of Cs, is accounted for by the theory. Finally, the photoelectron spin polarization produced by the multiphoton ionization of unpolarized atoms, like the analogous polarization resulting from single-photon ionization, is found to depend on the circular polarization of the incident radiation.

  4. Double ionization of atomic cadmium

    SciTech Connect

    Linusson, P.; Fritzsche, S.; Eland, J. H. D.; Hedin, L.; Karlsson, L.; Feifel, R.

    2011-02-15

    We have recorded the double photoionization spectrum of atomic Cd at four different photon energies in the range 40-200 eV. The main channel is single ionization and subsequent decay of excited Cd{sup +} states, some involving Coster-Kronig processes, whereas direct double ionization is found to be weak. The decay of the excited Cd{sup +} states shows a strong selectivity, related to the configuration of the final state. Double ionization leading to the Cd{sup 2+} ground state is investigated in some detail and is found to proceed mainly through ionization and decay of 4d correlation satellites. The most prominent autoionization peaks have been identified with the aid of quantum-mechanical calculations.

  5. Ion chromatography electrospray ionization mass spectrometry method development and investigation of lithium hexafluorophosphate-based organic electrolytes and their thermal decomposition products.

    PubMed

    Kraft, Vadim; Grützke, Martin; Weber, Waldemar; Winter, Martin; Nowak, Sascha

    2014-08-01

    A method based on the coupling of ion chromatography (IC) and electrospray ionization mass spectrometry (ESI-MS) for the separation and determination of thermal decomposition products of LiPF6-based organic electrolytes is presented. The utilized electrolytes, LP30 and LP50, are commercially available and consist of 1mol/l LiPF6 dissolved in ethylene carbonate/dimethyl carbonate and ethylene carbonate/ethyl methyl carbonate, respectively. For the separation method development three ion chromatographic columns with different capacity and stationary phase were used and compared. Besides the known hydrolysis products of lithium hexafluorophosphate, several new organophosphates were separated and identified with the developed IC-ESI-MS method during aging investigations of the electrolytes. The chemical structures were elucidated with IC-ESI-MS/MS. PMID:24939088

  6. Small-scale, high-throughput method for plant N-glycan preparation for matrix-assisted laser desorption/ionization time-of-flight mass spectrometry analysis.

    PubMed

    Matsuo, Kouki

    2011-06-15

    A simple, small-scale, and high-throughput method for preparation of plant N-glycans for matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) is described. This method entailed the extraction of soluble proteins, pepsin digestion, release of N-glycans by glycopeptidase A, and a three-step chromatographic purification process using cation exchange, anion exchange, and graphitized carbon. Homemade minicolumns using commercially available filter unit devices were used for N-glycan purification steps. All purification steps were designed to be easy. Using this method, N-glycans from 10-mg leaf samples of different plant species and only 2 μg of pure horseradish peroxidase were successfully purified. PMID:21320463

  7. Vibrational analysis and ionization potentials of XCH 3 (X=Be,Mg,Ca) calculated by hybrid density functional theory and high order ab initio methods

    NASA Astrophysics Data System (ADS)

    Jalbout, Abraham F.

    2001-06-01

    The amount of attention dedicated to the theoretical and experimental investigation of small cationic organometallic systems in the literature is very limited. In this Letter we use the B3LYP method with a variety of basis sets as well as the very advanced CBS-Q, CBS-QB3, G1, G2MP2, G2, G3, and G3B3 ab initio methods in order to analyze the vibrational spectra as well as ionization potentials of BeCH 3,MgCH 3 and CaCH 3. The need for further addition of experimental data to the archives for these systems is discussed, as well as recommendations for which theoretical methods are optimum for a particular result.

  8. Positron impact ionization of atomic hydrogen

    SciTech Connect

    Acacia, P.; Campeanu, R.I.; Horbatsch, M.

    1993-05-01

    We will present integrated cross sections for ionization of atomic hydrogen by positrons. These have been calculated in a distorted-wave approximation using energy-dependent effective charges in the final channel as well as static and polarization potentials in the initial channel. We present two models for calculating the energy-dependent effective charges both of which produce results in good agreement with the recent experimental measurements of Spicher et al. This is in contrast to previous distorted-wave calculations which used fixed effective charges as well as classical trajectory calculations. Both of these latter methods produced results which were substantially below ours and the experimental data.

  9. Five-photon double ionization of helium

    NASA Astrophysics Data System (ADS)

    Li, Y.; Pindzola, M. S.; Colgan, J.

    2016-03-01

    A time-dependent close-coupling method is used to calculate the five-photon double ionization of He. It is found that the generalized cross section used in the past for two-photon double ionization of He cannot be extended to five-photon double ionization of He. Therefore only five-photon double ionization probabilities that depend on specific radiation field pulses can be calculated.

  10. Resonance ionization for analytical spectroscopy

    DOEpatents

    Hurst, George S.; Payne, Marvin G.; Wagner, Edward B.

    1976-01-01

    This invention relates to a method for the sensitive and selective analysis of an atomic or molecular component of a gas. According to this method, the desired neutral component is ionized by one or more resonance photon absorptions, and the resultant ions are measured in a sensitive counter. Numerous energy pathways are described for accomplishing the ionization including the use of one or two tunable pulsed dye lasers.

  11. Can Nonpolar Polyisobutylenes be Measured by Electrospray Ionization Mass Spectrometry? Anion-Attachment Proved to be an Appropriate Method

    NASA Astrophysics Data System (ADS)

    Nagy, Lajos; Nagy, Tibor; Deák, György; Kuki, Ákos; Purgel, Mihály; Narmandakh, Mijid; Iván, Béla; Zsuga, Miklós; Kéki, Sándor

    2016-03-01

    Polyisobutylenes (PIBs) with different end-groups including chlorine, exo-olefin, hydroxyl, and methyl prepared from aliphatic and aromatic initiators were studied by electrospray ionization mass spectrometry (ESI-MS). Independently of the end-groups, presence or absence of aromatic initiator moiety, these PIB derivatives were capable of forming adduct ions with NO3 - and Cl- ions, thus allowing the direct characterization of these compounds in the negative ion mode of ESI-MS. To obtain [PIB + NO3]- and [PIB + Cl]- adduct ions with appreciable intensities, addition of polar solvents such as acetone, 2-propanol, or ethanol to the dichloromethane solution of PIBs was necessary. Furthermore, increasing both the polarity (by increasing the acetone content) and the ion-source temperature give rise to enhanced intensities for both [PIB + NO3]- and [PIB + Cl]- ions. Energy-dependent collision induced dissociation studies (CID) revealed that increasing the collision voltages resulted in the shift of the apparent molecular masses to higher ones. CID studies also showed that dissociation of the [PIB + Cl]- ions requires higher collision energy than that of [PIB + NO3]-. In addition, Density Functional Theory calculations were performed to gain insights into the nature of the interactions between the highly non-polar PIB chains and anions NO3 - and Cl- as well as to determine the zero-point corrected electronic energies for the formation of [PIB + NO3]- and [PIB + Cl]- adduct ions.

  12. Can Nonpolar Polyisobutylenes be Measured by Electrospray Ionization Mass Spectrometry? Anion-Attachment Proved to be an Appropriate Method.

    PubMed

    Nagy, Lajos; Nagy, Tibor; Deák, György; Kuki, Ákos; Purgel, Mihály; Narmandakh, Mijid; Iván, Béla; Zsuga, Miklós; Kéki, Sándor

    2016-03-01

    Polyisobutylenes (PIBs) with different end-groups including chlorine, exo-olefin, hydroxyl, and methyl prepared from aliphatic and aromatic initiators were studied by electrospray ionization mass spectrometry (ESI-MS). Independently of the end-groups, presence or absence of aromatic initiator moiety, these PIB derivatives were capable of forming adduct ions with NO3 (-) and Cl(-) ions, thus allowing the direct characterization of these compounds in the negative ion mode of ESI-MS. To obtain [PIB + NO3](-) and [PIB + Cl](-) adduct ions with appreciable intensities, addition of polar solvents such as acetone, 2-propanol, or ethanol to the dichloromethane solution of PIBs was necessary. Furthermore, increasing both the polarity (by increasing the acetone content) and the ion-source temperature give rise to enhanced intensities for both [PIB + NO3](-) and [PIB + Cl](-) ions. Energy-dependent collision induced dissociation studies (CID) revealed that increasing the collision voltages resulted in the shift of the apparent molecular masses to higher ones. CID studies also showed that dissociation of the [PIB + Cl](-) ions requires higher collision energy than that of [PIB + NO3](-). In addition, Density Functional Theory calculations were performed to gain insights into the nature of the interactions between the highly non-polar PIB chains and anions NO3 (-) and Cl(-) as well as to determine the zero-point corrected electronic energies for the formation of [PIB + NO3](-) and [PIB + Cl](-) adduct ions. Graphical Abstract ᅟ. PMID:26620530

  13. A sensitive and selective method for the determination of selected pesticides in fruit by gas chromatography/mass spectrometry with negative chemical ionization.

    PubMed

    Belmonte Valles, N; Retamal, M; Mezcua, M; Fernández-Alba, A R

    2012-11-16

    Multiresidue methods (MRMs) for pesticides residues determination in fruit and vegetables, based on GC-MS, are mainly performed in electron impact ionization mode. However an important group of them provide much better response working in negative chemical ionization mode due to the elimination of a high percentage of background signal. Considering that a selective and sensitive method has been developed for the determination of multiclass pesticide residues in different commodities by GC-MS with a triple stage quadrupole analyzer (GC-TSQ-MS); the pesticide signal has been optimized in MS-MS whilst working in negative chemical ionization mode using methane as the reagent gas. The proposed method was fully validated for 53 compounds in tomato, apple and orange matrices. The obtained limits of determination were lower than 0.1 μg/kg for more than 50% of the pesticides studied, and lower than 1 μg/kg for all pesticides studied, except for cypermethrin, boscalid, bifenthrin and deltamethrin. Linearity was studied in the 0.5-50 μg/kg range and a linear response was obtained for all pesticides in all matrices. Recoveries were evaluated at two different levels (1 and 50 μg/kg) and recoveries were ranged between 70 and 120% in tomato, apple and orange, except in the cases of chlorfenapyr, ofurace, chlozolinate, chlorothalonil, tolylfluanid and dichlofluanid with recovery values close to 60% at 1 μg/kg fortification levels. Repetitivity was evaluated and the relative standard deviation (RSD%) was lower than 10% in all cases. The developed method was employed in the analysis of real samples intended for baby food and the obtained results showed that 50% of the samples were positive for different pesticide residues. The concentration range detected was between 5 and 100 μg/kg. The positive detection of OCs was particularly noticeable; these included chlorothalonil, fenhexamide, clorpyrifos and lambda cyhalothrin, which are very persistent and toxic with low acute

  14. Comparison and validation of 2 analytical methods for the determination of free fatty acids in dairy products by gas chromatography with flame ionization detection.

    PubMed

    Mannion, David T; Furey, Ambrose; Kilcawley, Kieran N

    2016-07-01

    Accurate quantification of free fatty acids (FFA) in dairy products is important for quality control, nutritional, antimicrobial, authenticity, legislative, and flavor purposes. In this study, the performance of 2 widely used gas chromatographic flame ionization detection methods for determination of FFA in dairy products differing in lipid content and degree of lipolysis were evaluated. We used a direct on-column approach where the isolated FFA extract was injected directly and a derivatization approach where the FFA were esterified in the injector to methyl esters using tetramethylammonium hydroxide as a catalyst. A comprehensive validation was undertaken to establish method linearity, limits of detection, limits of quantification, accuracy, and precision. Linear calibrations of 3 to 700mg/L (R(2)>0.999) and 20 to 700mg/L (R(2)>0.997), and limits of detection and limits of quantification of 0.7 and 3mg/L and 5 and 20mg/L were obtained for the direct injection on-column and the derivatization method, respectively. Intraday precision of 1.5 to 7.2% was obtained for both methods. The direct injection on-column method had the lower levels of limits of detection and quantification, because FFA are directly injected onto the GC as opposed to the split injection used in the derivatization method. However, the direct injection on-column method experienced accumulative column phase deterioration and irreversible FFA absorption because of the acidic nature of the injection extract, which adversely affected method robustness and the quantification of some longer chain FFA. The derivatization method experienced issues with quantification of butyric acid at low concentrations because of coelution with the injection solvent peak, loss of polyunsaturated FFA due to degradation by tetramethylammonium hydroxide, and the periodic emergence of by-product peaks of the tetramethylammonium hydroxide reaction that interfered with the quantification of some short-chain FFA. The

  15. Study of gas-phase O-H bond dissociation enthalpies and ionization potentials of substituted phenols - Applicability of ab initio and DFT/B3LYP methods

    NASA Astrophysics Data System (ADS)

    Klein, Erik; Lukeš, Vladimír

    2006-11-01

    In this paper, the study of phenol and 37 compounds representing various ortho-, para-, and meta-substituted phenols is presented. Molecules and their radical structures were studied using ab initio methods with inclusion of correlation energy and DFT in order to calculate the O-H bond dissociation enthalpies (BDEs) and vertical ionization potentials (IPs). Calculated BDEs and IPs were compared with available experimental values to ascertain the suitability of used methods, especially for the description of the substituent induced changes in BDE and IP. MP2, MP3, and MP4 methods do not give reliable results, since they significantly underestimate substituent induced changes in BDE and do not reflect distinct effect of substituents related to para and meta position correctly. DFT/B3LYP method reflects the effect of substituents on BDE satisfactorily, though ΔBDEs are in narrower range than experimental values. BDE of phenol was calculated also using CCSD(T) method in various basis sets. Both, DFT and HF methods describe the effect of substituents on IP identically. However, DFT considerably underestimates individual values. HF method gives IPs in very good agreement with experimental data. Obtained results show that dependences of BDEs and IPs on Hammett constants of the substituents are linear. Linearity of DFT BDE vs. IP dependence is even better than the dependences on Hammett constants and obtained equations allow estimating of O-H BDEs of meta- and para-substituted phenols from calculated IPs.

  16. Initial velocity distributions of ions generated by in-flight laser desorption/ionization of individual polystyrene latex microparticles as studied by the delayed ion extraction method.

    PubMed

    Vera, César Costa; Trimborn, Achim; Hinz, Klaus-Peter; Spengler, Bernhard

    2005-01-01

    The delayed ion extraction method has been used to study characteristics of the initial velocity distributions of positive and negative ions produced simultaneously by laser desorption/ionization (LDI) from non-impacted single aerosol polymeric particles, using a bipolar time-of-flight (TOF) instrument (LAMPAS 2). Due to the geometry of the setup and the characteristics of the ablation process, only the projections of the velocities on the axis of the mass spectrometer can be directly studied. Additionally, since the mean initial velocity under these conditions should be close to zero, it was necessary to extend the method by taking into account higher order contributions of the velocity distribution. Theoretical expressions for these higher order terms are presented and discussed. The bipolar characteristics of the instrument permit evaluation and treatment of a possible instrumental artifact caused by small inclinations of the ionizing laser with respect to the ideal incidence direction. Results of a number of experiments are presented and discussed in relation to the theoretical expressions presented, and to possible ablation scenarios. Evidence pointing out that, under our experimental conditions, only partial ablation of the latex particles occurs was obtained. The variance of the distribution of the projection of the initial velocities can be directly estimated from these results. By assuming that the total initial velocities of the ions are developed completely according to a single-temperature adiabatic expansion mechanism, temperatures of approximately 50 K/Da can be assigned to the ion clouds from the variance estimations. If a two-temperature model is used, a radial temperature of about 100 K/Da results. These values are in reasonable agreement with results for polymer ablation from the literature. PMID:15593241

  17. Development and comparison of two multiresidue methods for the analysis of 17 mycotoxins in cereals by liquid chromatography electrospray ionization tandem mass spectrometry.

    PubMed

    Desmarchelier, Aurelien; Oberson, Jean-Marie; Tella, Patricia; Gremaud, Eric; Seefelder, Walburga; Mottier, Pascal

    2010-07-14

    Two multiresidue methods based on different extraction procedures have been developed and compared for the liquid chromatography electrospray ionization tandem mass spectrometry analysis of 17 mycotoxins including ochratoxin A, aflatoxins (B(1), B(2), G(1), and G(2)), zearalenone, fumonisins (B(1) and B(2)), T-2 toxin, HT-2 toxin, nivalenol, deoxynivalenol, 3- and 15-acetyldeoxynivalenol, fusarenon-X, diacetoxyscirpenol, and neosolaniol in cereal-based commodities. The extraction procedures considered were a QuEChERS-like method and one using accelerated solvent extraction (ASE). Both extraction procedures gave similar performances in terms of linearity (r(2) > 0.98) and precision (both RSD(r) and RSD(iR) < 20%). Trueness was evaluated through participation in four proficiency tests and by the analysis of two certified reference materials and one quality control material. Satisfactory Z scores (|Z| < 2) and trueness values (73-130%) were obtained by the proposed procedures. Limits of quantification were similar by both methods and were within the 1.0-2.0 microg/kg range for aflatoxins, 0.5 microg/kg for ochratoxin A, and the 5-100 microg/kg range for all other mycotoxins tested. The QuEChERS-like method was found to be easier to handle and allowed a higher sample throughput as compared to the ASE method. PMID:20527950

  18. Development of a liquid chromatography-electrospray ionization-tandem mass spectrometry method for the simultaneous analysis of intact glucosinolates and isothiocyanates in Brassicaceae seeds and functional foods.

    PubMed

    Franco, P; Spinozzi, S; Pagnotta, E; Lazzeri, L; Ugolini, L; Camborata, C; Roda, A

    2016-01-01

    A new high pressure liquid chromatography-electrospray ionization-tandem mass spectrometry method for the simultaneous determination of glucosinolates, as glucoraphanin and glucoerucin, and the corresponding isothiocyanates, as sulforaphane and erucin, was developed and applied to quantify these compounds in Eruca sativa defatted seed meals and enriched functional foods. The method involved solvent extraction, separation was achieved in gradient mode using water with 0.5% formic acid and acetonitrile with 0.5% formic acid and using a reverse phase C18 column. The electrospray ion source operated in negative and positive mode for the detection of glucosinolates and isothiocyanates, respectively, and the multiple reaction monitoring (MRM) was selected as acquisition mode. The method was validated following the ICH guidelines. Replicate experiments demonstrated a good accuracy (bias%<10%) and precision (CV%<10%). Detection limits and quantification limits are in the range of 1-400ng/mL for each analytes. Calibration curves were validated on concentration ranges from 0.05 to 50μg/mL. The method proved to be suitable for glucosinolates and isothiocyanates determination both in biomasses and in complex matrices such as food products enriched with glucosinolates, or nutraceutical bakery products. In addition, the developed method was applied to the simultaneous determination of glucosinolates and isothiocyanates in bakery product enriched with glucosinolates, to evaluate their thermal stability after different industrial processes from cultivation phases to consumer processing. PMID:26363943

  19. High pressure xenon ionization detector

    DOEpatents

    Markey, John K.

    1989-01-01

    A method is provided for detecting ionization comprising allowing particles that cause ionization to contact high pressure xenon maintained at or near its critical point and measuring the amount of ionization. An apparatus is provided for detecting ionization, the apparatus comprising a vessel containing a ionizable medium, the vessel having an inlet to allow high pressure ionizable medium to enter the vessel, a means to permit particles that cause ionization of the medium to enter the vessel, an anode, a cathode, a grid and a plurality of annular field shaping rings, the field shaping rings being electrically isolated from one another, the anode, cathode, grid and field shaping rings being electrically isolated from one another in order to form an electric field between the cathode and the anode, the electric field originating at the anode and terminating at the cathode, the grid being disposed between the cathode and the anode, the field shaping rings being disposed between the cathode and the grid, the improvement comprising the medium being xenon and the vessel being maintained at a pressure of 50 to 70 atmospheres and a temperature of 0.degree. to 30.degree. C.

  20. High pressure xenon ionization detector

    DOEpatents

    Markey, J.K.

    1989-11-14

    A method is provided for detecting ionization comprising allowing particles that cause ionization to contact high pressure xenon maintained at or near its critical point and measuring the amount of ionization. An apparatus is provided for detecting ionization, the apparatus comprising a vessel containing a ionizable medium, the vessel having an inlet to allow high pressure ionizable medium to enter the vessel, a means to permit particles that cause ionization of the medium to enter the vessel, an anode, a cathode, a grid and a plurality of annular field shaping rings, the field shaping rings being electrically isolated from one another, the anode, cathode, grid and field shaping rings being electrically isolated from one another in order to form an electric field between the cathode and the anode, the electric field originating at the anode and terminating at the cathode, the grid being disposed between the cathode and the anode, the field shaping rings being disposed between the cathode and the grid, the improvement comprising the medium being xenon and the vessel being maintained at a pressure of 50 to 70 atmospheres and a temperature of 0 to 30 C. 2 figs.

  1. A METHOD FOR REGENERATION OF SPENT ELECTROCHEMICAL DECONTAMINATION SOLUTION AND ITS TREATMENT FOR FINAL DISPOSAL

    SciTech Connect

    Davydov, D.Yu.; Davydov, Yu.P.; Toropov, I.G.; John, J.; Rosikova, K.; Motl, A.; Hudson, M.J.; Prazska, M.

    2003-02-27

    This paper describes the method of regeneration of spent electrochemical decontamination solution. The proposed method allows separation of radionuclides and stable metals from spent decontamination solution in a form suitable for final disposal and repeated use of the remaining solution for electrochemical decontamination. Development of this method was based on the results of the speciation studies which showed that Fe(III) can be precipitated in the presence of organic complexing agents, in a form of iron hydroxide, and Ag-110m, Co-60, Mn-54 radionuclides can be coprecipitated on it. In order to verify the conclusions made as a result of the speciation studies, the experiments with electrochemically prepared simulant solution and real solution were carried out. The test results proved that the proposed method can be applied in practice. Treatment of the ultimately spent decontamination solutions can be also made applying iron precipitation, which allows for removal of the bulk amount of contaminants, as the first step. Then, if necessary the remaining radionuclides can be removed by sorption. A series of novel absorbers has been tested for their potential for the sorption removal of the remaining radionuclides from the supernate. The test results showed that most of them were more effective in neutral or alkaline range of pH, however, the high efficiency of the sorption removal can be achieved only after the removal of the oxalic and citric acids from solution.

  2. A simple and rapid method to identify and quantitatively analyze triterpenoid saponins in Ardisia crenata using ultrafast liquid chromatography coupled with electrospray ionization quadrupole mass spectrometry.

    PubMed

    Ma, Ling; Li, Wei; Wang, Hanqing; Kuang, Xinzhu; Li, Qin; Wang, Yinghua; Xie, Peng; Koike, Kazuo

    2015-01-01

    Ardisia plant species have been used in traditional medicines, and their bioactive constituents of 13,28-epoxy triterpenoid saponins have excellent biological activities for new drug development. In this study, a fast and simple method based on ultrafast liquid chromatography coupled to electrospray ionization mass spectrometry (UFLC-MS) was developed to simultaneously identify and quantitatively analyze triterpenoid saponins in Ardisia crenata extracts. In total, 22 triterpenoid saponins, including two new compounds, were identified from A. crenata. The method exhibited good linearity, precision and recovery for the quantitative analysis of eight marker saponins. A relative quantitative method was also developed using one major saponin (ardisiacrispin B) as the standard to break through the choke-point of the lack of standards in phytochemical analysis. The method was successfully applied to quantitatively analyze saponins in commercially available plant samples. This study describes the first systematic analysis of 13,28-epoxy-oleanane-type triterpenoid saponins in the genus Ardisia using LC-ESI-MS. The results can provide the chemical support for further biological studies, phytochemotaxonomical studies and quality control of triterpenoid saponins in medicinal plants of the genus Ardisia. PMID:25459939

  3. Weakly ionized cosmic gas: Ionization and characterization

    NASA Technical Reports Server (NTRS)

    Rosenberg, M.; Mendis, D. A.; Chow, V. W.

    1994-01-01

    Since collective plasma behavior may determine important transport processes (e.g., plasma diffusion across a magnetic field) in certain cosmic environments, it is important to delineate the parameter space in which weakly ionized cosmic gases may be characterized as plasmas. In this short note, we do so. First, we use values for the ionization fraction given in the literature, wherein the ionization is generally assumed to be due primarily to ionization by cosmic rays. We also discuss an additional mechanism for ionization in such environments, namely, the photoelectric emission of electrons from cosmic dust grains in an interstellar Far Ultra Violet (FUV) radiation field. Simple estimates suggest that under certain conditions this mechanism may dominate cosmic ray ionization, and possibly also the photoionization of metal atoms by the interstellar FUV field, and thereby lead to an enhanced ionization level.

  4. NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules.

    PubMed

    Corzo, H H; Galano, Annia; Dolgounitcheva, O; Zakrzewski, V G; Ortiz, J V

    2015-08-20

    Two accurate and computationally efficient electron-propagator (EP) methods for calculating the valence, vertical ionization energies (VIEs) of closed-shell molecules have been identified through comparisons with related approximations. VIEs of a representative set of closed-shell molecules were calculated with EP methods using 10 basis sets. The most easily executed method, the diagonal, second-order (D2) EP approximation, produces results that steadily rise as basis sets are improved toward values based on extrapolated coupled-cluster singles and doubles plus perturbative triples calculations, but its mean errors remain unacceptably large. The outer valence Green function, partial third-order and renormalized partial third-order methods (P3+), which employ the diagonal self-energy approximation, produce markedly better results but have a greater tendency to overestimate VIEs with larger basis sets. The best combination of accuracy and efficiency with a diagonal self-energy matrix is the P3+ approximation, which exhibits the best trends with respect to basis-set saturation. Several renormalized methods with more flexible nondiagonal self-energies also have been examined: the two-particle, one-hole Tamm-Dancoff approximation (2ph-TDA), the third-order algebraic diagrammatic construction or ADC(3), the renormalized third-order (3+) method, and the nondiagonal second-order renormalized (NR2) approximation. Like D2, 2ph-TDA produces steady improvements with basis set augmentation, but its average errors are too large. Errors obtained with 3+ and ADC(3) are smaller on average than those of 2ph-TDA. These methods also have a greater tendency to overestimate VIEs with larger basis sets. The smallest average errors occur for the NR2 approximation; these errors decrease steadily with basis augmentations. As basis sets approach saturation, NR2 becomes the most accurate and efficient method with a nondiagonal self-energy. PMID:26226061

  5. Surface-enhanced laser desorption-ionization retentate chromatography mass spectrometry (SELDI-RC-MS): a new method for rapid development of process chromatography conditions.

    PubMed

    Weinberger, S R; Boschetti, E; Santambien, P; Brenac, V

    2002-12-25

    Protein biochip arrays carrying functional groups typical of those employed for chromatographic sorbents have been developed. When components of a protein mixture are deposited upon an array's functionalized surface, an interaction occurs between the array's surface and solubilized proteins, resulting in adsorption of certain species. The application of gradient wash conditions to the surface of these arrays produces a step-wise elution of retained compounds akin to that accomplished while utilizing columns for liquid chromatography (LC) separations. In retentate chromatography-mass spectrometry (RC-MS), the "retentate" components that remain following a wash are desorbed and ionized when a nitrogen laser is fired at discrete spots on the array after treatment with a laser energy-absorbing matrix solution. Ionized components are analyzed using a time-of-flight mass spectrometer (TOF MS). The present study demonstrates that protein biochips can be used to identify conditions of pH and ionic strength that support selective retention-elution of target proteins and impurity components from ion-exchange surfaces. Such conditions give corresponding behavior when using process-compatible chromatographic sorbents under elution chromatography conditions. The RC-MS principle was applied to the separation of an Fab antibody fragment expressed in Escherichia coli as well as to the separation of recombinant endostatin as expressed in supernatant of Pichia pastoris cultures. Determined optimal array binding and elution conditions in terms of ionic strength and pH were directly applied to regular chromatographic columns in step-wise elution mode. Analysis of collected LC fractions showed favorable correlation to results predicted by the RC-MS method. PMID:12458014

  6. Dating the Martian meteorite Zagami by the 87Rb-87Sr isochron method with a prototype in situ resonance ionization mass spectrometer

    PubMed Central

    Scott Anderson, F; Levine, Jonathan; Whitaker, Tom J

    2015-01-01

    RATIONALE The geologic history of the Solar System builds on an extensive record of impact flux models, crater counts, and ∼270 kg of lunar samples analyzed in terrestrial laboratories. However, estimates of impactor flux may be biased by the fact that most of the dated Apollo samples were only tenuously connected to an assumed geologic context. Moreover, uncertainties in the modeled cratering rates are significant enough to lead to estimated errors for dates on Mars and the Moon of ∼1 Ga. Given the great cost of sample return missions, combined with the need to sample multiple terrains on multiple planets, we have developed a prototype instrument that can be used for in situ dating to better constrain the age of planetary samples. METHODS We demonstrate the first use of laser ablation resonance ionization mass spectrometry for 87Rb-87Sr isochron dating of geological specimens. The demands of accuracy and precision have required us to meet challenges including regulation of the ambient temperature, measurement of appropriate backgrounds, sufficient ablation laser intensity, avoidance of the defocusing effect of the plasma created by ablation pulses, and shielding of our detector from atoms and ions of other elements. RESULTS To test whether we could meaningfully date planetary materials, we have analyzed a piece of the Martian meteorite Zagami. In each of four separate measurements we obtained 87Rb-87Sr isochron ages for Zagami consistent with its published age, and, in both of two measurements that reached completion, we obtained better than 200 Ma precision. Combining all our data into a single isochron with 581 spot analyses gives an 87Rb-87Sr age for this specimen of 360 ±90 Ma. CONCLUSIONS Our analyses of the Zagami meteorite represent the first successful application of resonance ionization mass spectrometry to isochron geochronology. Furthermore, the technique is miniaturizable for spaceflight and in situ dating on other planetary bodies. © 2014 The

  7. Comparison of Vitek Matrix-assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry Versus Conventional Methods in Candida Identification.

    PubMed

    Keçeli, Sema Aşkın; Dündar, Devrim; Tamer, Gülden Sönmez

    2016-02-01

    Candida species are generally identified by conventional methods such as germ tube or morphological appearance on corn meal agar, biochemical methods using API kits and molecular biological methods. Alternative to these methods, rapid and accurate identification methods of microorganisms called matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDİ-TOF MS) has recently been described. In this study, Candida identification results by API Candida kit, API 20C AUX kit and identifications on corn meal agar (CMA) are compared with the results obtained on Vitek-MS. All results were confirmed by sequencing internal transcribed spacer (ITS) regions of rDNA. Totally, 97 Candida strains were identified by germ tube test, CMA, API and Vitek-MS. Vitek-MS results were compatible with 74.2 % of API 20C AUX and 81.4 % of CMA results. The difference between the results of API Candida and API 20C AUX was detected. The ratio of discrepancy between Vitek-MS and API 20C AUX was 25.8 %. Candida species mostly identified as C. famata or C. tropicalis by and not compatible with API kits were identified as C. albicans by Vitek-MS. Sixteen Candida species having discrepant results with Vitek-MS, API or CMA were randomly chosen, and ITS sequence analysis was performed. The results of sequencing were compatible 56.2 % with API 20C AUX, 50 % with CMA and 93.7 % with Vitek-MS. When compared with conventional identification methods, MS results are more reliable and rapid for Candida identification. MS system may be used as routine identification method in clinical microbiology laboratories. PMID:26400863

  8. Ultra high performance liquid chromatography-electrospray ionization-tandem mass spectrometry screening method for direct analysis of designer drugs, "spice" and stimulants in oral fluid.

    PubMed

    Strano-Rossi, Sabina; Anzillotti, Luca; Castrignanò, Erika; Romolo, Francesco Saverio; Chiarotti, Marcello

    2012-10-01

    An ultra high performance liquid chromatography-electrospray ionization-tandem mass spectrometry (UHPLC-ESI-MS/MS) screening method for the direct analysis in oral fluid (OF) of 24 drugs, including new synthetic cannabinoids and so-called "smart" designer drugs, in a single chromatographic run was set up. Benzylpiperazine, methylone, 5,6-methylenedioxy-2-aminoindane (MDAI), fenproporex, 4-fluoroamphetamine (4-FA), 4-methyl-N-ethylcathinone (4-MEC), 4-methylamphetamine (4-MA), methylbenzodioxolylbutanamine (MBDB), mephedrone, methylthioamphetamine (MTA), methylenedioxypyrovalerone (MDPV), mefenorex, nabilone, furfenorex, clobenzorex, JWH-200, AM 694, JWH-250, JWH-073, JWH-018, JWH-019, JWH-122, HU 210 and CP 47497 were determined in a chromatographic run of 9 min only with no sample pre-treatment, after addition of ISs and dilution in mobile phase A. This method is designed to be applied to 250 μL of OF sample, anyway is suitable to be used on smaller volumes (till 100 μL). LODs vary from 1ng/mL to 20 ng/mL. No interfering peaks were observed due to similar analytes, common therapeutic drugs or endogenous compounds. Matrix effect, although present especially for mephedrone, is acceptable, allowing the detection of the compounds at the LODs described. The developed method was applied on 400 real OF samples from on-site tests performed by police officers. PMID:22939380

  9. Brain tissue distribution of spinosin in rats determined by a new high-performance liquid chromatography-electrospray ionization-mass/mass spectrometry method.

    PubMed

    Zhang, Yanqing; Zhang, Ting; Wang, Fengling; Xie, Junbo

    2015-01-01

    Spinosin, a flavone-C-glycoside, is a bioactive ingredient isolated from a traditional Chinese herb Zizyphi Spinosi Semen. In this study, a new high-performance liquid chromatography-electrospray ionization-mass/mass spectrometry method was developed and validated to determine spinosin in brain tissues including olfactory region, hippocampus, corpus striatum, cerebrum (cerebral cortex) and cerebellum, after intravenous administration with the dose of 5 mg/kg. The tissue homogenate samples were pretreated and extracted with acetonitrile by a simple protein precipitation method. The separation was performed on a YMC ODS-AQ(TM) column (250 × 2.0 mm, 3.5 μm) with the mobile phase of acetonitrile-aqueous phase (0.1% formic acid) (25 : 75, v/v) at a flow rate of 0.3 mL/min. The retention times of spinosin and naringin (internal standard) were 3.3 and 5.1 min, respectively. Multiple reaction monitoring mode was used to monitor precursor/product ion transitions of m/z 607.2 → 427.0 for spinosin and m/z 579.2 → 271.0 for naringin. The proposed method was successfully applied to the preclinical brain tissue distribution of spinosin in rats. The results showed that there was a wide brain regional tissue distribution of spinosin. The concentrations of spinosin in corpus striatum and hippocampus were higher than that in other areas. PMID:24771055

  10. Liquid chromatography-electrospray ionization tandem mass spectrometry and dynamic multiple reaction monitoring method for determining multiple pesticide residues in tomato.

    PubMed

    Andrade, G C R M; Monteiro, S H; Francisco, J G; Figueiredo, L A; Botelho, R G; Tornisielo, V L

    2015-05-15

    A quick and sensitive liquid chromatography-electrospray ionization tandem mass spectrometry method, using dynamic multiple reaction monitoring and a 1.8-μm particle size analytical column, was developed to determine 57 pesticides in tomato in a 13-min run. QuEChERS (quick, easy, cheap, effective, rugged, and safe) method for samples preparations and validations was carried out in compliance with EU SANCO guidelines. The method was applied to 58 tomato samples. More than 84% of the compounds investigated showed limits of detection equal to or lower than 5 mg kg(-1). A mild (<20%), medium (20-50%), and strong (>50%) matrix effect was observed for 72%, 25%, and 3% of the pesticides studied, respectively. Eighty-one percent of the pesticides showed recoveries ranging between 70% and 120%. Twelve pesticides were detected in 35 samples, all below the maximum residue levels permitted in the Brazilian legislation; 15 samples exceeded the maximum residue levels established by the EU legislation for methamidophos; and 10 exceeded limits for acephate and four for bromuconazole. PMID:25577051

  11. Method for Detection and Quantitation of Fathead Minnow Vitellogenin (Vtg) by Liquid Chromatography and Matrix Assisted Laser Desorption/ Ionization Mass Spectrometry

    SciTech Connect

    Wunschel, David S.; Schultz, Irv R.; Skillman, Ann D.; Wahl, Karen L.

    2005-03-11

    Vitellogenin (Vtg) is a well recognized biomarker of estrogen exposure in many species, particularly fish. This large protein shares a high degree of sequence homology across a large number of species. Quantitative measurement is currently done using antibody-based assays. These assays frequently require purification of Vtg and antibody production from each species because there is poor cross reactivity between antibodies for different fish. Therefore, complementary methods of measuring Vtg are desirable. Mass spectrometric (MS) analysis coupled to database searching offers the promise of a general method for protein identification. In this study we used the well characterized Vtg from rainbow trout (O. mykiss) to evaluate the analytical parameters for matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) analysis of the intact and tryptic digested protein. An analytical scale HPLC separation combined with MALDI-MS was used to measure and confirm the identity of Vtg from the plasma of an important species for regulatory agencies, fathead minnow (Pimephales promelas). The small volume requirement of this method (< 10 uL) was found to be compatible with the plasma volume obtained from a few minnows. A semi quantitative measurement of Vtg from minnows exposed to estradiol was achieved, which was similar to previously obtained ELISA data.

  12. Influence of renormalization shielding on the electron-impact ionization process in dense partially ionized plasmas

    SciTech Connect

    Song, Mi-Young; Yoon, Jung-Sik; Jung, Young-Dae

    2015-04-15

    The renormalization shielding effects on the electron-impact ionization of hydrogen atom are investigated in dense partially ionized plasmas. The effective projectile-target interaction Hamiltonian and the semiclassical trajectory method are employed to obtain the transition amplitude as well as the ionization probability as functions of the impact parameter, the collision energy, and the renormalization parameter. It is found that the renormalization shielding effect suppresses the transition amplitude for the electron-impact ionization process in dense partially ionized plasmas. It is also found that the renormalization effect suppresses the differential ionization cross section in the peak impact parameter region. In addition, it is found that the influence of renormalization shielding on the ionization cross section decreases with an increase of the relative collision energy. The variations of the renormalization shielding effects on the electron-impact ionization cross section are also discussed.

  13. Mathematical description and method of calculation of fluctuations in energy absorption in small volumes of material irradiated by ionizing particles

    SciTech Connect

    Lappa, A.V.

    1985-03-01

    This paper presents closed representations obtained for the density of the distribution and the moments of the absorbed energy in an isolated region of an irradiated absorber. For a broad class of problems, these quantities are expressed in terms of the differential flux densities of charged particles integrated over the angles and defined energy functions. This is dependent on the dimensions of the region and the material present there. The method of calculation deriving from the given representations is discussed.

  14. Statistical Methods and Tools for Uxo Characterization (SERDP Final Technical Report)

    SciTech Connect

    Pulsipher, Brent A.; Gilbert, Richard O.; Wilson, John E.; Hassig, Nancy L.; Carlson, Deborah K.; O'Brien, Robert F.; Bates, Derrick J.; Sandness, Gerald A.; Anderson, Kevin K.

    2004-11-15

    The Strategic Environmental Research and Development Program (SERDP) issued a statement of need for FY01 titled Statistical Sampling for Unexploded Ordnance (UXO) Site Characterization that solicited proposals to develop statistically valid sampling protocols for cost-effective, practical, and reliable investigation of sites contaminated with UXO; protocols that could be validated through subsequent field demonstrations. The SERDP goal was the development of a sampling strategy for which a fraction of the site is initially surveyed by geophysical detectors to confidently identify clean areas and subsections (target areas, TAs) that had elevated densities of anomalous geophysical detector readings that could indicate the presence of UXO. More detailed surveys could then be conducted to search the identified TAs for UXO. SERDP funded three projects: those proposed by the Pacific Northwest National Laboratory (PNNL) (SERDP Project No. UXO 1199), Sandia National Laboratory (SNL), and Oak Ridge National Laboratory (ORNL). The projects were closely coordinated to minimize duplication of effort and facilitate use of shared algorithms where feasible. This final report for PNNL Project 1199 describes the methods developed by PNNL to address SERDP's statement-of-need for the development of statistically-based geophysical survey methods for sites where 100% surveys are unattainable or cost prohibitive.

  15. The effect of muscle, cooking method and final internal temperature on quality parameters of beef roast.

    PubMed

    Modzelewska-Kapituła, Monika; Dąbrowska, Ewa; Jankowska, Barbara; Kwiatkowska, Aleksandra; Cierach, Marek

    2012-06-01

    The aim of the study was to evaluate the influence of cooking conditions (dry air and steam) and final internal temperature (75, 85, 95°C) on the physico-chemical properties of beef infraspinatus (INF) and semimembranosus (SEM) muscles as well as their tenderness and juiciness. Cooking method and temperature influenced moisture, total collagen content in cooked meat and cooking loss, whereas muscle type affected fat, total collagen content and cooking loss. Warner-Bratzler shear force values were affected by cooking method, which also influenced juiciness of roasts. Temperature affected tenderness and juiciness, whereas muscle type influenced juiciness. The most desirable tenderness had INF heated in steam and dry air to 95°C. Processing SEM in dry air to 85 and 95°C lowered the juiciness of the roasts. There were significant correlations between physico-chemical, sensorial and image attributes, however high accuracy of prediction (r(2)>0.8) was achieved only for SEM muscle. PMID:22336137

  16. Antibacterial activity of chlorhexidine after final irrigation with ethanol: CLSM and culture-based method analysis.

    PubMed

    Suman, Juliana Martins; Kuga, Milton Carlos; Da Rosa, Ricardo Abreu; Santini, Manuela Favarin; Grazziotin-Soares, Renata; Montagner, Francisco; Só, Marcus ViníCius Reis

    2015-08-01

    This study investigated the effect of 95% ethanol on the antibacterial properties of 2% chlorexidine (CHX) over monospecies biofilm (Enterococcus faecalis) through a culture-based method, and over multispecies biofilm using confocal laser scanning microscopy (CLSM). For monospecies model, E. faecalis biofilm was induced in 40 root canals. The irrigation procedures were: S-saline solution; S/CHX-saline solution + CHX; E-ethanol; and E/CHX-ethanol + CHX. Microbial sampling was performed at three periods: before (S1), immediately after (S2), and 72 h after the final flush (S3). For multispecies biofilm model, 28 sterilized bovine dentin blocks were fixed on a removable orthodontic device to allow intraoral biofilm development. Seven samples were used in each group. Statistical analysis was carried out by using the Kruskal-Wallis test and Dunn's test for multiple comparisons. There was a significant reduction in CFUs count immediately after the final flush (S2) in all experimental groups (P < 0.05). However, only S/CHX, E and E/CHX groups had CFU counts close to zero, without differences among them (P > 0.05). After 72h (S3), the S/CHX and E/CHX groups had CFU counts near zero (P > 0.05). The CFU count increased in S3 for S and E groups (P < 0.05). CLSM showed that the percentages of remaining live cells were similar in S/CHX, E, and E/CHX groups (P > 0.05). The S group had the highest percentage of live cells (P < 0.05). The 95% ethanol did not interfere in the antibacterial properties of 2% CHX over mono- and multispecies biofilms. PMID:26138134

  17. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

    NASA Astrophysics Data System (ADS)

    Balabanov, Nikolai B.; Peterson, Kirk A.

    2006-08-01

    Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete basis set (CBS) scalar relativistic electron affinities, ionization potentials, and 4s23dn -2-4s1dn -1 electronic excitation energies with single reference coupled cluster methods [CCSD(T), CCSDT, and CCSDTQ] and multireference configuration interaction with three reference spaces: 3d4s, 3d4s4p, and 3d4s4p3d'. The theoretical values calculated with the highest order coupled cluster techniques at the CBS limit, including extrapolations to full configuration interaction, are well within 1kcal/mol of the corresponding experimental data. For the early transition metal elements (Sc-Mn) the internally contracted multireference averaged coupled pair functional method yielded excellent agreement with experiment; however, the atomic properties for the late transition metals (Mn-Zn) proved to be much more difficult to describe with this level of theory, even with the largest reference function of the present work.

  18. Method development aspects for the quantitation of pharmaceutical compounds in human plasma with a matrix-assisted laser desorption/ionization source in the multiple reaction monitoring mode.

    PubMed

    Kovarik, Peter; Grivet, Chantal; Bourgogne, Emmanuel; Hopfgartner, Gérard

    2007-01-01

    The present work investigates various method development aspects for the quantitative analysis of pharmaceutical compounds in human plasma using matrix-assisted laser desorption/ionization and multiple reaction monitoring (MALDI-MRM). Talinolol was selected as a model analyte. Liquid-liquid extraction (LLE) and protein precipitation were evaluated regarding sensitivity and throughput for the MALDI-MRM technique and its applicability without and with chromatographic separation. Compared to classical electrospray liquid chromatography/mass spectrometry (LC/ESI-MS) method development, with MALDI-MRM the tuning of the analyte in single MS mode is more challenging due to interfering matrix background ions. An approach is proposed using background subtraction. With LLE and using a 200 microL human plasma aliquot acceptable precision and accuracy could be obtained in the range of 1 to 1000 ng/mL without any LC separation. Approximately 3 s were required for one analysis. A full calibration curve and its quality control samples (20 samples) can be analyzed within 1 min. Combining LC with the MALDI analysis allowed improving the linearity down to 50 pg/mL, while reducing the throughput potential only by two-fold. Matrix effects are still a significant issue with MALDI but can be monitored in a similar way to that used for LC/ESI-MS analysis. PMID:17295425

  19. Ionization probes of molecular structure and chemistry

    SciTech Connect

    Johnson, P.M.

    1993-12-01

    Various photoionization processes provide very sensitive probes for the detection and understanding of the spectra of molecules relevant to combustion processes. The detection of ionization can be selective by using resonant multiphoton ionization or by exploiting the fact that different molecules have different sets of ionization potentials. Therefore, the structure and dynamics of individual molecules can be studied even in a mixed sample. The authors are continuing to develop methods for the selective spectroscopic detection of molecules by ionization, and to use these methods for the study of some molecules of combustion interest.

  20. Measurement of the top quark mass in the dilepton final state using the matrix element method

    SciTech Connect

    Grohsjean, Alexander; /Munich U.

    2008-12-01

    The top quark, discovered in 1995 by the CDF and D0 experiments at the Fermilab Tevatron Collider, is the heaviest known fundamental particle. The precise knowledge of its mass yields important constraints on the mass of the yet-unobserved Higgs boson and allows to probe for physics beyond the Standard Model. The first measurement of the top quark mass in the dilepton channel with the Matrix Element method at the D0 experiment is presented. After a short description of the experimental environment and the reconstruction chain from hits in the detector to physical objects, a detailed review of the Matrix Element method is given. The Matrix Element method is based on the likelihood to observe a given event under the assumption of the quantity to be measured, e.g. the mass of the top quark. The method has undergone significant modifications and improvements compared to previous measurements in the lepton+jets channel: the two undetected neutrinos require a new reconstruction scheme for the four-momenta of the final state particles, the small event sample demands the modeling of additional jets in the signal likelihood, and a new likelihood is designed to account for the main source of background containing tauonic Z decay. The Matrix Element method is validated on Monte Carlo simulated events at the generator level. For the measurement, calibration curves are derived from events that are run through the full D0 detector simulation. The analysis makes use of the Run II data set recorded between April 2002 and May 2008 corresponding to an integrated luminosity of 2.8 fb{sup -1}. A total of 107 t{bar t} candidate events with one electron and one muon in the final state are selected. Applying the Matrix Element method to this data set, the top quark mass is measured to be m{sub top}{sup Run IIa} = 170.6 {+-} 6.1(stat.){sub -1.5}{sup +2.1}(syst.)GeV; m{sub top}{sup Run IIb} = 174.1 {+-} 4.4(stat.){sub -1.8}{sup +2.5}(syst.)GeV; m{sub top}{sup comb} = 172.9 {+-} 3.6(stat

  1. Development, validation and application of a method to analyze phenols in water samples by solid phase micro extraction-gas chromatography-flame ionization detector.

    PubMed

    Lanças, Fernando M; Olivares, Igor R B; Alves, Priscila M

    2007-01-01

    In this work the development, validation and application of method using Solid Phase Microexctration (SPME) for the analyses of five pollutants (phenol, 2-nitrophenol, 2,4-dimethylphenol, 2,4-dichlorophenol and 4-chloro, 3-methyl phenol) in supplying water, using gas chromatography (GC) with flame ionization detector (FID) is described. The optimal conditions obtained for SPME were: fiber type: Poliacrylate (PA); extraction time: 40 minutes; extraction temperature: 70 degrees C; amount of salt added to sample (NaCl): 15%; desorption temperature: 8 minutes. The parameters studied in the method validation were: limit of detection (0.3 and 3.5 microg.L(- 1)); precision, measured by the variation coefficient (between 2.1 and 8.8%); calibration curve and linearity, by using the external standardization method (between 1 and 50 50 microg.L(- 1)). After the methodology development, samples of water collected in Atibaia River (São Paulo - Brazil) were analyzed, using the optimized methodology. Three water samples collected in the rain season showed a peak with retention time close to 4-chloro, 3 methyl phenol further analyzed by Gas Chromatography-Mass Spectrometry for the identity confirmation. In spite of the fact that none target compounds were found in the river water samples analyzed, the presence of two phenols different from those investigated (p-terc butyl phenol; butylated hydroxytoluene) were detected. These results together with the results of the limit of detection (that showed to be lower than the maximum concentration of phenols demanded by different environment control agencies), and the results of the validation, indicate the applicability of this method for the analysis of selected phenols in river water samples. PMID:17562456

  2. OVERVIEW OF A NEW EPA METHOD: DETERMINATION OF PERCHLORATE IN DRINKING WATER, GROUNDWATER AND HIGH SALINITY WATER BY ION CHROMATOGRAPHY, SUPPRESSED CONDUCTIVITY WITH ELECTROSPRAY IONIZATION MASS SPECTROMETRIC DETECTION

    EPA Science Inventory

    In this presentation the analytical instrumentation and procedures necessary to qualitatively and quantitatively determine low levels of perchlorate (ClO4-) in drinking waters using ion chromatography with electrolytic conductivity suppression, electrospray ionization mass spec...

  3. Development, optimization, validation and application of faster gas chromatography - flame ionization detector method for the analysis of total petroleum hydrocarbons in contaminated soils.

    PubMed

    Zubair, Abdulrazaq; Pappoe, Michael; James, Lesley A; Hawboldt, Kelly

    2015-12-18

    This paper presents an important new approach to improving the timeliness of Total Petroleum Hydrocarbon (TPH) analysis in the soil by Gas Chromatography - Flame Ionization Detector (GC-FID) using the CCME Canada-Wide Standard reference method. The Canada-Wide Standard (CWS) method is used for the analysis of petroleum hydrocarbon compounds across Canada. However, inter-laboratory application of this method for the analysis of TPH in the soil has often shown considerable variability in the results. This could be due, in part, to the different gas chromatography (GC) conditions, other steps involved in the method, as well as the soil properties. In addition, there are differences in the interpretation of the GC results, which impacts the determination of the effectiveness of remediation at hydrocarbon-contaminated sites. In this work, multivariate experimental design approach was used to develop and validate the analytical method for a faster quantitative analysis of TPH in (contaminated) soil. A fractional factorial design (fFD) was used to screen six factors to identify the most significant factors impacting the analysis. These factors included: injection volume (μL), injection temperature (°C), oven program (°C/min), detector temperature (°C), carrier gas flow rate (mL/min) and solvent ratio (v/v hexane/dichloromethane). The most important factors (carrier gas flow rate and oven program) were then optimized using a central composite response surface design. Robustness testing and validation of model compares favourably with the experimental results with percentage difference of 2.78% for the analysis time. This research successfully reduced the method's standard analytical time from 20 to 8min with all the carbon fractions eluting. The method was successfully applied for fast TPH analysis of Bunker C oil contaminated soil. A reduced analytical time would offer many benefits including an improved laboratory reporting times, and overall improved clean up

  4. Improved methods for water shutoff. Final technical progress report, October 1, 1997--September 30, 1998

    SciTech Connect

    Seright, R.S.; Liang, J.T.; Schrader, R.; Hagstrom, J. II; Liu, J.; Wavrik, K.

    1998-10-01

    In the United States, more than 20 billion barrels of salt water are produced each year during oilfield operations. A tremendous economic incentive exists to reduce water production if that can be accomplished without significantly sacrificing hydrocarbon production. This three-year research project had three objectives. The first objective was to identify chemical blocking agents that will (a) during placement, flow readily through fractures without penetrating significantly into porous rock and with screening out or developing excessive pressure gradients and (b) at a predictable and controllable time, become immobile and resistant breakdown upon exposure to moderate to high pressure gradients. The second objective was to identify schemes that optimize placement of the above blocking agents. The third objective was to explain why gels and other chemical blocking agents reduce permeability to one phase (e.g., water) more than that to another phase (e.g., oil or gas). The authors also wanted to identify conditions that maximize this phenomenon. This project consisted of three tasks, each of which addressed one of the above objectives. This report describes work performed during the third and final period of the project. During this three-year project, they: (1) Developed a procedure and software for sizing gelant treatments in hydraulically fractured production wells; (2) Developed a method (based on interwell tracer results) to determine the potential for applying gel treatments in naturally fractured reservoirs; (3) Characterized gel properties during extrusion through fractures; (4) Developed a method to predict gel placement in naturally fractured reservoirs; (5) Made progress in elucidating the mechanism for why some gels can reduce permeability to water more than that to oil; (6) Demonstrated the limitations of using water/oil ratio diagnostic plots to distinguish between channeling and coning; and (7) Proposed a philosophy for diagnosing and attacking water

  5. Ionization Cooling using Parametric Resonances

    SciTech Connect

    Johnson, Rolland P.

    2008-06-07

    Ionization Cooling using Parametric Resonances was an SBIR project begun in July 2004 and ended in January 2008 with Muons, Inc., (Dr. Rolland Johnson, PI), and Thomas Jefferson National Accelerator Facility (JLab) (Dr. Yaroslav Derbenev, Subcontract PI). The project was to develop the theory and simulations of Parametric-resonance Ionization Cooling (PIC) so that it could be used to provide the extra transverse cooling needed for muon colliders in order to relax the requirements on the proton driver, reduce the site boundary radiation, and provide a better environment for experiments. During the course of the project, the theoretical understanding of PIC was developed and a final exposition is ready for publication. Workshops were sponsored by Muons, Inc. in May and September of 2007 that were devoted to the PIC technique. One outcome of the workshops was the interesting and somewhat unexpected realization that the beam emittances using the PIC technique can get small enough that space charge forces can be important. A parallel effort to develop our G4beamline simulation program to include space charge effects was initiated to address this problem. A method of compensating for chromatic aberrations by employing synchrotron motion was developed and simulated. A method of compensating for spherical aberrations using beamline symmetry was also developed and simulated. Different optics designs have been developed using the OptiM program in preparation for applying our G4beamline simulation program, which contains all the power of the Geant4 toolkit. However, no PIC channel design that has been developed has had the desired cooling performance when subjected to the complete G4beamline simulation program. This is believed to be the consequence of the difficulties of correcting the aberrations associated with the naturally large beam angles and beam sizes of the PIC method that are exacerbated by the fringe fields of the rather complicated channel designs that have been

  6. WE-E-BRE-11: New Method to Simulate DNA Damage Using Ionization Cross-Sections and a Geometrical Nucleosome Model

    SciTech Connect

    Pater, P; Seuntjens, J; El Naqa, I

    2014-06-15

    Purpose: To obtain probability distributions of various DNA damage types as a function of the incident electron kinetic energy. Methods: Using Geant4-DNA electron ionization cross-sections, we calculated path length distributions for electrons of energies between 10 eV and 1 MeV, defined as the length between two subsequent interactions. These path lengths were then convolved with probability distributions for the creation of same-strand damage, opposite-strand damage, clustered damage, isolated damage, and same DNA strand target damage. These probability distributions of DNA damage were obtained by a Monte Carlo routine calculating probabilities of interaction in DNA targets inside a nucleosome geometrical model. Results represent the probability of a secondary electron, initially created inside a DNA strand target, of undergoing its next interaction: (1) in the opposite strand (DSB), (2) in the same strand (SSB+), (3) in either the opposite or same-strand (clustered), (4) in the same DNA target (multiple-hit) or (5) more than 10 base pairs away (isolated). Results: Electrons with kinetic energy between 50 and 250 eV have a maximal probability of creating DSB, SSB+, clustered damage and multiple-hits in the same target The probabilities for these damage patterns have values of 2.5%, 4.3%, 6.7% and 5.4%, respectively. Isolated damage is most probable between 700 eV to 900 eV with a probability of 0.2%. Conclusion: We obtained DNA damage probability distributions as a function of electron incident energy. We showed that electrons with kinetic energies between 50 and 250 eV have the highest probability of producing complex forms of DNA damage (DSB, SSB+). We also showed that a double ionization within the same DNA target is the most frequent outcome occurring 5% of the time. It is expected that electron slowing down spectra can be convolved with our formalism to calculate source specific DNA damage patterns. Research grants from governments of Canada and Quebec. PP

  7. Epicyclic Twin-Helix Ionization Cooling Simulations

    SciTech Connect

    Vasiliy Morozov, Yaroslav Derbenev, A. Afanaciev, R.P. Johnson

    2011-04-01

    Parametric-resonance Ionization Cooling (PIC) is proposed as the final 6D cooling stage of a highluminosity muon collider. For the implementation of PIC, we earlier developed an epicyclic twin-helix channel with correlated behavior of the horizontal and vertical betatron motions and dispersion. We now insert absorber plates with short energy-recovering units located next to them at the appropriate locations in the twin-helix channel. We first demonstrate conventional ionization cooling in such a system with the optics uncorrelated. We then adjust the correlated optics state and induce a parametric resonance to study ionization cooling under the resonant condition.

  8. Alignment- and orientation-dependent strong-field ionization of molecules: Field-induced orbital distortion effects

    NASA Astrophysics Data System (ADS)

    Spiewanowski, Maciej Dominik; Madsen, Lars Bojer

    2015-05-01

    Strong-field ionization (SFI) is a starting point for many strong-field phenomena, e.g., high-order harmonic generation, as well as a source of fundamental information about the ionized target. Therefore, investigation of SFI of atoms and molecules has been the aim for research since the first strong laser pulses became available. We present a recently developed method, adiabatic strong-field approximation, to study ionization yields as a function of alignment angle for CO2, CO, and OCS molecules. We show that orbital distortion plays an important role in explaining the position and relative strength of maxima in the yields for both polar and nonpolar molecules, even for targets with low polarizabilities at low laser intensities. In particular, we report that for ionization of CO2 the maximum in ionization yield shifts towards the experimentally-measured maximum with respect to the strong-field approximation. For ionization of the CO molecule, not only does the theory predict the preferred direction of ionization correctly, but also the ratio between yields for the two molecular orientations where the electric field points either towards the C or towards the O end. Finally, we find that ionization of OCS is more probable for the laser pointing from the O end towards the S end. Work supported by the Natural Sciences and Engineering Research Council of Canada, the ERC-StG (Project No. 277767-TDMET), and the VKR center of excellence, QUS- COPE.

  9. Atmospheric sampling glow discharge ionization source

    DOEpatents

    McLuckey, Scott A.; Glish, Gary L.

    1989-01-01

    An atmospheric sampling glow discharge ionization source that can be used in combination with an analytical instrument which operates at high vacuum, such as a mass spectrometer. The atmospheric sampling glow discharge ionization source comprises a chamber with at least one pair of electrodes disposed therein, an inlet for a gaseous sample to be analyzed and an outlet communicating with an analyzer which operates at subatmospheric pressure. The ionization chamber is maintained at a pressure below atmospheric pressure, and a voltage difference is applied across the electrodes to induce a glow discharge between the electrodes, so that molecules passing through the inlet are ionized by the glow discharge and directed into the analyzer. The ionization source accepts the sample under atmospheric pressure conditions and processes it directly into the high vacuum instrument, bridging the pressure gap and drawing off unwanted atmospheric gases. The invention also includes a method for analyzing a gaseous sample using the glow discharge ionization source described above.

  10. Atmospheric sampling glow discharge ionization source

    DOEpatents

    McLuckey, S.A.; Glish, G.L.

    1989-07-18

    An atmospheric sampling glow discharge ionization source that can be used in combination with an analytical instrument which operates at high vacuum, such as a mass spectrometer. The atmospheric sampling glow discharge ionization source comprises a chamber with at least one pair of electrodes disposed therein, an inlet for a gaseous sample to be analyzed and an outlet communicating with an analyzer which operates at subatmospheric pressure. The ionization chamber is maintained at a pressure below atmospheric pressure, and a voltage difference is applied across the electrodes to induce a glow discharge between the electrodes, so that molecules passing through the inlet are ionized by the glow discharge and directed into the analyzer. The ionization source accepts the sample under atmospheric pressure conditions and processes it directly into the high vacuum instrument, bridging the pressure gap and drawing off unwanted atmospheric gases. The invention also includes a method for analyzing a gaseous sample using the glow discharge ionization source described above. 3 figs.

  11. Development of dielectric-barrier-discharge ionization.

    PubMed

    Guo, Cheng'an; Tang, Fei; Chen, Jin; Wang, Xiaohao; Zhang, Sichun; Zhang, Xinrong

    2015-03-01

    Dielectric-barrier-discharge ionization is an ambient-ionization technique. Since its first description in 2007, it has attracted much attention in such fields as biological analysis, food safety, mass-spectrometry imaging, forensic identification, and reaction monitoring for its advantages, e.g., low energy consumption, solvent-free method, and easy miniaturization. In this review a brief introduction to dielectric barrier discharge is provided, and then a detailed introduction to the dielectric-barrier-discharge-ionization technique is given, including instrumentation, applications, and mechanistic studies. Based on the summary of reported work, possible future uses of this type of ionization source are discussed at the end. PMID:25510973

  12. Ionization potentials of seaborgium

    SciTech Connect

    Johnson, E.; Pershina, V.; Fricke, B.

    1999-10-21

    Multiconfiguration relativistic Dirac-Fock values were calculated for the first six ionization potentials of seaborgium and of the other group 6 elements. No experimental ionization potentials are available for seaborgium. Accurate experimental values are not available for all of the other ionization potentials. Ionic radii for the 4+ through 6+ ions of seaborgium are also presented. The ionization potentials and ionic radii obtained will be used to predict some physiochemical properties of seaborgium and its compounds.

  13. Validation of a qualitative screening method for pesticides in fruits and vegetables by gas chromatography quadrupole-time of flight mass spectrometry with atmospheric pressure chemical ionization.

    PubMed

    Portolés, T; Mol, J G J; Sancho, J V; López, Francisco J; Hernández, F

    2014-08-01

    A wide-scope screening method was developed for the detection of pesticides in fruit and vegetables. The method was based on gas chromatography coupled to a hybrid quadrupole time-of-flight mass spectrometer with an atmospheric pressure chemical ionization source (GC-(APCI)QTOF MS). A non-target acquisition was performed through two alternating scan events: one at low collision energy and another at a higher collision energy ramp (MS(E)). In this way, both protonated molecule and/or molecular ion together with fragment ions were obtained in a single run. Validation was performed according to SANCO/12571/2013 by analysing 20 samples (10 different commodities in duplicate), fortified with a test set of 132 pesticides at 0.01, 0.05 and 0.20mg kg(-1). For screening, the detection was based on one diagnostic ion (in most cases the protonated molecule). Overall, at the 0.01mg kg(-1) level, 89% of the 2620 fortifications made were detected. The screening detection limit for individual pesticides was 0.01mg kg(-1) for 77% of the pesticides investigated. The possibilities for identification according to the SANCO criteria, requiring two ions with a mass accuracy ≤±5ppm and an ion-ratio deviation ≤±30%, were investigated. At the 0.01mg kg(-1) level, identification was possible for 70% of the pesticides detected during screening. This increased to 87% and 93% at the 0.05 and 0.20mg kg(-1) level, respectively. Insufficient sensitivity for the second ion was the main reason for the inability to identify detected pesticides, followed by deviations in mass accuracy and ion ratios. PMID:25064246

  14. Analytical method validation for the determination of 2,3,3,3-tetrafluoropropene in air samples using gas chromatography with flame ionization detection.

    PubMed

    Mawn, Michael P; Kurtz, Kristine; Stahl, Deborah; Chalfant, Richard L; Koban, Mary E; Dawson, Barbara J

    2013-01-01

    A new low global warming refrigerant, 2,3,3,3-tetrafluoro propene, or HFO-1234yf, has been successfully evaluated for automotive air conditioning, and is also being evaluated for stationary refrigeration and air conditioning systems. Due to the advantageous environmental properties of HFO-1234yf versus HFC-134a, coupled with its similar physical properties and system performance, HFO-1234yf is also being evaluated to replace HFC-134a in refrigeration applications where neat HFC-134a is currently used. This study reports on the development and validation of a sampling and analytical method for the determination of HFO-1234yf in air. Different collection media were screened for desorption and simulated sampling efficiency with three-section (350/350/350 mg) Anasorb CSC showing the best results. Therefore, air samples were collected using two 3-section Anasorb CSC sorbent tubes in series at 0.02 L/min for up to 8 hr for sample volumes of up to 9.6 L. The sorbent tubes were extracted in methylene chloride, and analyzed by gas chromatography with flame ionization detection. The method was validated from 0.1× to 20× the target level of 0.5 ppm (2.3 mg/m(3)) for a 9.6 L air volume. Desorption efficiencies for HFO-1234yf were 88 to 109% for all replicates over the validation range with a mean overall recovery of 93%. Simulated sampling efficiencies ranged from 87 to 104% with a mean of 94%. No migration or breakthrough to the back tube was observed under the sampling conditions evaluated. HFO-1234yf samples showed acceptable storage stability on Anasorb CSC sorbent up to a period of 30 days when stored under ambient, refrigerated, or frozen temperature conditions. PMID:24116663

  15. Ionization Energies of Lanthanides

    ERIC Educational Resources Information Center

    Lang, Peter F.; Smith, Barry C.

    2010-01-01

    This article describes how data are used to analyze the pattern of ionization energies of the lanthanide elements. Different observed pathways of ionization between different ground states are discussed, and the effects of pairing, exchange, and orbital interactions on ionization energies of the lanthanides are evaluated. When all the above…

  16. NERI PROJECT 99-119. TASK 1. ADVANCED CONTROL TOOLS AND METHODS. FINAL REPORT

    SciTech Connect

    March-Leuba, J.A.

    2002-09-09

    Nuclear plants of the 21st century will employ higher levels of automation and fault tolerance to increase availability, reduce accident risk, and lower operating costs. Key developments in control algorithms, fault diagnostics, fault tolerance, and communication in a distributed system are needed to implement the fully automated plant. Equally challenging will be integrating developments in separate information and control fields into a cohesive system, which collectively achieves the overall goals of improved performance, safety, reliability, maintainability, and cost-effectiveness. Under the Nuclear Energy Research Initiative (NERI), the U. S. Department of Energy is sponsoring a project to address some of the technical issues involved in meeting the long-range goal of 21st century reactor control systems. This project, ''A New Paradigm for Automated Development Of Highly Reliable Control Architectures For Future Nuclear Plants,'' involves researchers from Oak Ridge National Laboratory, University of Tennessee, and North Carolina State University. This paper documents a research effort to develop methods for automated generation of control systems that can be traced directly to the design requirements. Our final goal is to allow the designer to specify only high-level requirements and stress factors that the control system must survive (e.g. a list of transients, or a requirement to withstand a single failure.) To this end, the ''control engine'' automatically selects and validates control algorithms and parameters that are optimized to the current state of the plant, and that have been tested under the prescribed stress factors. The control engine then automatically generates the control software from validated algorithms. Examples of stress factors that the control system must ''survive'' are: transient events (e.g., set-point changes, or expected occurrences such a load rejection,) and postulated component failures. These stress factors are specified by the

  17. Project on Social Architecture in Education. Final Report. Part II: Research Methods. Chapter 4: Project Overview. Chapter 5: Research Methods.

    ERIC Educational Resources Information Center

    Miles, Matthew B.

    This document contains chapters 4 and 5 of the final report of the Project on Social Architecture in Education. Chapter 4 provides a brief overview of the activities of the project in order to sketch the context out of which the case studies, conclusions, and learning materials emerged. Chapter 5 discusses and evaluates six major strands of…

  18. Method to simultaneously determine the sphingosine 1-phosphate breakdown product (2E)-hexadecenal and its fatty acid derivatives using isotope-dilution HPLC-electrospray ionization-quadrupole/time-of-flight mass spectrometry.

    PubMed

    Neuber, Corinna; Schumacher, Fabian; Gulbins, Erich; Kleuser, Burkhard

    2014-09-16

    Sphingosine 1-phosphate (S1P), a bioactive lipid involved in various physiological processes, can be irreversibly degraded by the membrane-bound S1P lyase (S1PL) yielding (2E)-hexadecenal and phosphoethanolamine. It is discussed that (2E)-hexadecenal is further oxidized to (2E)-hexadecenoic acid by the long-chain fatty aldehyde dehydrogenase ALDH3A2 (also known as FALDH) prior to activation via coupling to coenzyme A (CoA). Inhibition or defects in these enzymes, S1PL or FALDH, result in severe immunological disorders or the Sjögren-Larsson syndrome, respectively. Hence, it is of enormous importance to simultaneously determine the S1P breakdown product (2E)-hexadecenal and its fatty acid metabolites in biological samples. However, no method is available so far. Here, we present a sensitive and selective isotope-dilution high performance liquid chromatography-electrospray ionization-quadrupole/time-of-flight mass spectrometry method for simultaneous quantification of (2E)-hexadecenal and its fatty acid metabolites following derivatization with 2-diphenylacetyl-1,3-indandione-1-hydrazone and 1-ethyl-3-(3-(dimethylamino)propyl)carbodiimide. Optimized conditions for sample derivatization, chromatographic separation, and MS/MS detection are presented as well as an extensive method validation. Finally, our method was successfully applied to biological samples. We found that (2E)-hexadecenal is almost quantitatively oxidized to (2E)-hexadecenoic acid, that is further activated as verified by cotreatment of HepG2 cell lysates with (2E)-hexadecenal and the acyl-CoA synthetase inhibitor triacsin C. Moreover, incubations of cell lysates with deuterated (2E)-hexadecenal revealed that no hexadecanoic acid is formed from the aldehyde. Thus, our method provides new insights into the sphingolipid metabolism and will be useful to investigate diseases known for abnormalities in long-chain fatty acid metabolism, e.g., the Sjögren-Larsson syndrome, in more detail. PMID:25137547

  19. Forensic applications of ambient ionization mass spectrometry.

    PubMed

    Ifa, Demian R; Jackson, Ayanna U; Paglia, Giuseppe; Cooks, R Graham

    2009-08-01

    This review highlights and critically assesses forensic applications in the developing field of ambient ionization mass spectrometry. Ambient ionization methods permit the ionization of samples outside the mass spectrometer in the ordinary atmosphere, with minimal sample preparation. Several ambient ionization methods have been created since 2004 and they utilize different mechanisms to create ions for mass-spectrometric analysis. Forensic applications of these techniques--to the analysis of toxic industrial compounds, chemical warfare agents, illicit drugs and formulations, explosives, foodstuff, inks, fingerprints, and skin--are reviewed. The minimal sample pretreatment needed is illustrated with examples of analysis from complex matrices (e.g., food) on various substrates (e.g., paper). The low limits of detection achieved by most of the ambient ionization methods for compounds of forensic interest readily offer qualitative confirmation of chemical identity; in some cases quantitative data are also available. The forensic applications of ambient ionization methods are a growing research field and there are still many types of applications which remain to be explored, particularly those involving on-site analysis. Aspects of ambient ionization currently undergoing rapid development include molecular imaging and increased detection specificity through simultaneous chemical reaction and ionization by addition of appropriate chemical reagents. PMID:19241065

  20. Laserspray ionization, a new method for protein analysis directly from tissue at atmospheric pressure with ultrahigh mass resolution and electron transfer dissociation.

    PubMed

    Inutan, Ellen D; Richards, Alicia L; Wager-Miller, James; Mackie, Ken; McEwen, Charles N; Trimpin, Sarah

    2011-02-01

    Laserspray ionization (LSI) mass spectrometry (MS) allows, for the first time, the analysis of proteins directly from tissue using high performance atmospheric pressure ionization mass spectrometers. Several abundant and numerous lower abundant protein ions with molecular masses up to ∼20,000 Da were detected as highly charged ions from delipified mouse brain tissue mounted on a common microscope slide and coated with 2,5-dihydroxyacetophenone as matrix. The ability of LSI to produce multiply charged ions by laser ablation at atmospheric pressure allowed protein analysis at 100,000 mass resolution on an Orbitrap Exactive Fourier transform mass spectrometer. A single acquisition was sufficient to identify the myelin basic protein N-terminal fragment directly from tissue using electron transfer dissociation on a linear trap quadrupole (LTQ) Velos. The high mass resolution and mass accuracy, also obtained with a single acquisition, are useful in determining protein molecular weights and from the electron transfer dissociation data in confirming database-generated sequences. Furthermore, microscopy images of the ablated areas show matrix ablation of ∼15 μm-diameter spots in this study. The results suggest that LSI-MS at atmospheric pressure potentially combines speed of analysis and imaging capability common to matrix-assisted laser desorption/ionization and soft ionization, multiple charging, improved fragmentation, and cross-section analysis common to electrospray ionization. PMID:20855542

  1. Fully differential single-photon double ionization of neon and argon.

    PubMed

    Yip, F L; Rescigno, T N; McCurdy, C W; Martín, F

    2013-04-26

    Triply differential cross sections are calculated for one-photon double ionization of neon and argon at various photon energies and electron energy sharings by using a frozen-core treatment to represent the remaining electrons of the residual ion. Angular distributions agree well with all existing experimental data, showing that in spite of its simplicity the method can treat the double ionization of complex targets reliably. A comparison of the cross sections for helium, neon, and argon into the same final state symmetry at the same relative excess energies reveals a distinctive signature of the role of electron correlation in each target. PMID:23679717

  2. A high-performance liquid chromatographic-atmospheric pressure chemical ionization-tandem mass spectrometric method for determination of risperidone and 9-hydroxyrisperidone in human plasma.

    PubMed

    Moody, David E; Laycock, John D; Huang, Wei; Foltz, Rodger L

    2004-09-01

    Risperidone, a benzisoxazole derivative, is an antipsychotic agent used for the treatment of schizophrenia. We developed a liquid chromatographic-atmospheric pressure chemical ionization-tandem mass spectrometric (LC-APCI-MS-MS) method with improved sensitivity, selectivity, and dynamic range for determination of risperidone and 9-hydroxyrisperidone in human plasma. A structural analogue of risperidone, RO68808 (5 ng/mL), is added as the internal standard to 1 mL of human plasma. Plasma is made basic, extracted with pentane/methylene chloride (3:1), the organic phase evaporated to dryness, and the residue is reconstituted in water with 0.1% formic acid/acetonitrile (20:1). For LC-MS-MS analysis, a Metachem Inertsel HPLC column (2.1 x 150 mm, 5-microm particle size) is connected to a Finnigan TSQ7000 tandem MS via the Finnigan API interface. Both electrospray (ESI) and APCI produced predominantly MH(+) ions for the two analytes and the internal standard. Ions detected by selected reaction monitoring correspond to the following transitions: m/z 411 to 191 for risperidone, m/z 427 to 207 for 9-hydroxyrisperidone, and m/z 421 to 201 for the internal standard. APCI provided a larger dynamic range (0.1 to 25 ng/mL) and better precision and accuracy than ESI. Intrarun accuracy and precision determined at 0.1, 0.25, 2.5, and 15 ng/mL were within 12% of target with %CVs not exceeding 10.9%. Interrun accuracy and precision determined at the same concentrations were within 9.6% of target with %CVs not exceeding 6.7%. Analytes were stable in plasma after 24 h at room temperature, 2 freeze-thaw cycles, and 490 days at -20 degrees C. PMID:15516302

  3. Lipidomics for clinical diagnosis: Dye-Assisted Laser Desorption/Ionization (DALDI) method for lipids detection in MALDI mass spectrometry imaging.

    PubMed

    Arafah, Karim; Longuespée, Rémi; Desmons, Annie; Kerdraon, Olivier; Fournier, Isabelle; Salzet, Michel

    2014-08-01

    Lipid-based biomarkers for research and diagnosis are rapidly emerging to unpack the basis of person-to-person and population variations in disease susceptibility, drug and nutritional responses, to name but a few. Hence, with the advent of MALDI Mass Spectrometry Imaging, lipids have begun to be investigated intensively. However, lipids are highly mobile during tissue preparation, and are soluble in the solvent used for matrix preparation or in the fixing fluid such as formalin, resulting in substantial delocalization. In the present article, we investigated as another alternative, the possibility of using specific dyes that can absorb UV wavelengths, in order to desorb the lipids specifically from tissue sections, and are known to immobilize them in tissues. Indeed, after lipid insolubilization with chromate solution or chemical fixation with osmium tetroxide, heterocyclic-based dyes can be directly used without matrix. Taking into account the fact that some dyes have this matrix-free capability, we identified particular dyes dedicated to histological staining of lipids that could be used with MALDI mass spectrometry imaging. We stained tissue sections with either Sudan Black B, Nile Blue A, or Oil Red O. An important advantage of this assay relies on its compatibility with usual practices of histopathological investigation of lipids. As a new method, DALDI stands for Dye-Assisted Laser Desorption Ionization and allows for future clinical and histopathological applications using routine histological protocols. Additionally, this novel methodology was validated in human ovarian cancer biopsies to demonstrate its use as a suitable procedure, for histological diagnosis in lipidomics field. PMID:24905741

  4. Physics of Partially Ionized Plasmas

    NASA Astrophysics Data System (ADS)

    Krishan, Vinod

    2016-05-01

    Figures; Preface; 1. Partially ionized plasmas here and everywhere; 2. Multifluid description of partially ionized plasmas; 3. Equilibrium of partially ionized plasmas; 4. Waves in partially ionized plasmas; 5. Advanced topics in partially ionized plasmas; 6. Research problems in partially ionized plasmas; Supplementary matter; Index.

  5. Nonsequential two-photon double ionization of helium

    NASA Astrophysics Data System (ADS)

    Feist, J.; Nagele, S.; Pazourek, R.; Persson, E.; Schneider, B. I.; Collins, L. A.; Burgdörfer, J.

    2008-04-01

    We present accurate time-dependent ab initio calculations on fully differential and total integrated (generalized) cross sections for the nonsequential two-photon double ionization of helium at photon energies from 40 to 54 eV. Our computational method is based on the solution of the time-dependent Schrödinger equation and subsequent projection of the wave function onto Coulomb waves. We compare our results with other recent calculations and discuss the emerging similarities and differences. We investigate the role of electronic correlation in the representation of the two-electron continuum states, which are used to extract the ionization yields from the fully correlated final wave function. In addition, we study the influence of the pulse length and shape on the cross sections in time-dependent calculations and address convergence issues.

  6. Development of matrix-assisted laser desorption ionization-mass spectrometry imaging (MALDI-MSI) for plant metabolite analysis

    SciTech Connect

    Korte, Andrew R

    2014-12-01

    This thesis presents efforts to improve the methodology of matrix-assisted laser desorption ionization-mass spectrometry imaging (MALDI-MSI) as a method for analysis of metabolites from plant tissue samples. The first chapter consists of a general introduction to the technique of MALDI-MSI, and the sixth and final chapter provides a brief summary and an outlook on future work.

  7. A multi-residue method for pesticides analysis in green coffee beans using gas chromatography-negative chemical ionization mass spectrometry in selective ion monitoring mode.

    PubMed

    Pizzutti, Ionara R; de Kok, Andre; Dickow Cardoso, Carmem; Reichert, Bárbara; de Kroon, Marijke; Wind, Wouter; Weber Righi, Laís; Caiel da Silva, Rosselei

    2012-08-17

    In this study, a new gas chromatography-mass spectrometry (GC-MS) method, using the very selective negative chemical ionization (NCI) mode, was developed and applied in combination with a modified acetonitrile-based extraction method (QuEChERS) for the analysis of a large number of pesticide residues (51 pesticides, including isomers and degradation products) in green coffee beans. A previously developed integrated sample homogenization and extraction method for both pesticides and mycotoxins analysis was used. An homogeneous slurry of green milled coffee beans and water (ratio 1:4, w/w) was prepared and extracted with acetonitrile/acetic acid (1%), followed by magnesium sulfate addition for phase separation. Aliquots from this extract could be used directly for LC-MS/MS analysis of mycotoxins and LC-amenable pesticides. For GC-MS analysis, a further clean-up was necessary. C18- and PSA-bonded silica were tested as dispersive solid-phase extraction (d-SPE) sorbents, separate and as a mixture, and the best results were obtained using C18-bonded silica. For the optimal sensitivity and selectivity, GC-MS detection in the NCI-selected ion monitoring (SIM) mode had to be used to allow the fast analysis of the difficult coffee bean matrix. The validation was performed by analyzing recovery samples at three different spike concentrations, 10, 20 and 50 μg kg(-1), with 6 replicates (n=6) at each concentration. Linearity (r(2)) of calibration curves, estimated instrument and method limits of detection and limits of quantification (LOD(i), LOD(m), LOQ(i) and LOQ(m), respectively), accuracy (as recovery %), precision (as RSD%) and matrix effects (%) were determined for each individual pesticide. From the 51 analytes (42 parent pesticides, 4 isomers and 5 degradation products) determined by GC-MS (NCI-SIM), approximately 76% showed average recoveries between 70-120% and 75% and RSD ≤ 20% at the lowest spike concentration of 10 μg kg(-1), the target method LOQ. For the

  8. Systematic Process Synthesis and Design Methods for Cost Effective Waste Minimization. Final report

    SciTech Connect

    Biegler, L.T.; Grossmann, I.E.; Westerberg, A.W.

    1998-02-14

    This report focuses on research done over the past four years under the grant with the above title. In addition, the report also includes a brief summary of work done before 1994 under grant DOE-DE-FG02-85ER13396. Finally, a complete list of publications that acknowledge support from this grant is listed at the end.

  9. Influence of the geometrical detail in the description of DNA and the scoring method of ionization clustering on nanodosimetric parameters of track structure: a Monte Carlo study using Geant4-DNA

    NASA Astrophysics Data System (ADS)

    Bueno, M.; Schulte, R.; Meylan, S.; Villagrasa, C.

    2015-11-01

    between m1 and the cumulative relative frequency of clusters with ν ≥slant 3 (f3) within statistical variations, independently of particle type. In order to obtain ionization cluster size distributions relevant for biological DNA lesions, the complex DNA geometry and a scoring method without fixed boundaries should be preferred to the simple cylindrical geometry with a fixed scoring volume.

  10. Influence of the geometrical detail in the description of DNA and the scoring method of ionization clustering on nanodosimetric parameters of track structure: a Monte Carlo study using Geant4-DNA.

    PubMed

    Bueno, M; Schulte, R; Meylan, S; Villagrasa, C

    2015-11-01

    clusters with v≥3 (f3) within statistical variations, independently of particle type. In order to obtain ionization cluster size distributions relevant for biological DNA lesions, the complex DNA geometry and a scoring method without fixed boundaries should be preferred to the simple cylindrical geometry with a fixed scoring volume. PMID:26501434

  11. Single and Double Ionization in F9+ + He Collisions

    NASA Astrophysics Data System (ADS)

    Pindzola, M. S.; Lee, T. G.; Colgan, J.

    2015-05-01

    Time-dependent close-coupling methods are used to calculate differential cross sections for the single and double ionization in F9+ + He collisions. Single ionization energy differential cross sections are compared with recent experimental results. Double ionization energy differential cross sections are presented to guide future experiments. Work supported in part by grants from NSF and DOE.

  12. A rapid screening method to monitor expression of recombinant proteins from various prokaryotic and eukaryotic expression systems using matrix-assisted laser desorption ionization-time-of-flight mass spectrometry.

    PubMed

    Jebanathirajah, Judith A; Andersen, Søren; Blagoev, Blagoy; Roepstorff, Peter

    2002-06-15

    Rapid methods using matrix-assisted laser desorption ionization-time-of-flight mass spectrometry to monitor recombinant protein expression from various prokaryotic and eukaryotic cell culture systems were devised. Intracellular as well as secreted proteins from both induced and constitutive expression systems were measured and monitored from whole cells and growth media, thus providing an alternative to time-consuming traditional methods for screening and monitoring of protein expression. The methods described here involve minimal processing of samples and are therefore relevant to high-throughput screening applications. PMID:12054453

  13. The role of partial ionization effects in the chromosphere.

    PubMed

    Martínez-Sykora, Juan; De Pontieu, Bart; Hansteen, Viggo; Carlsson, Mats

    2015-05-28

    The energy for the coronal heating must be provided from the convection zone. However, the amount and the method by which this energy is transferred into the corona depend on the properties of the lower atmosphere and the corona itself. We review: (i) how the energy could be built in the lower solar atmosphere, (ii) how this energy is transferred through the solar atmosphere, and (iii) how the energy is finally dissipated in the chromosphere and/or corona. Any mechanism of energy transport has to deal with the various physical processes in the lower atmosphere. We will focus on a physical process that seems to be highly important in the chromosphere and not deeply studied until recently: the ion-neutral interaction effects in the chromosphere. We review the relevance and the role of the partial ionization in the chromosphere and show that this process actually impacts considerably the outer solar atmosphere. We include analysis of our 2.5D radiative magnetohydrodynamic simulations with the Bifrost code (Gudiksen et al. 2011 Astron. Astrophys. 531, A154 (doi:10.1051/0004-6361/201116520)) including the partial ionization effects on the chromosphere and corona and thermal conduction along magnetic field lines. The photosphere, chromosphere and transition region are partially ionized and the interaction between ionized particles and neutral particles has important consequences on the magneto-thermodynamics of these layers. The partial ionization effects are treated using generalized Ohm's law, i.e. we consider the Hall term and the ambipolar diffusion (Pedersen dissipation) in the induction equation. The interaction between the different species affects the modelled atmosphere as follows: (i) the ambipolar diffusion dissipates magnetic energy and increases the minimum temperature in the chromosphere and (ii) the upper chromosphere may get heated and expanded over a greater range of heights. These processes reveal appreciable differences between the modelled atmospheres

  14. The role of partial ionization effects in the chromosphere

    PubMed Central

    Martínez-Sykora, Juan; De Pontieu, Bart; Hansteen, Viggo; Carlsson, Mats

    2015-01-01

    The energy for the coronal heating must be provided from the convection zone. However, the amount and the method by which this energy is transferred into the corona depend on the properties of the lower atmosphere and the corona itself. We review: (i) how the energy could be built in the lower solar atmosphere, (ii) how this energy is transferred through the solar atmosphere, and (iii) how the energy is finally dissipated in the chromosphere and/or corona. Any mechanism of energy transport has to deal with the various physical processes in the lower atmosphere. We will focus on a physical process that seems to be highly important in the chromosphere and not deeply studied until recently: the ion–neutral interaction effects in the chromosphere. We review the relevance and the role of the partial ionization in the chromosphere and show that this process actually impacts considerably the outer solar atmosphere. We include analysis of our 2.5D radiative magnetohydrodynamic simulations with the Bifrost code (Gudiksen et al. 2011 Astron. Astrophys. 531, A154 (doi:10.1051/0004-6361/201116520)) including the partial ionization effects on the chromosphere and corona and thermal conduction along magnetic field lines. The photosphere, chromosphere and transition region are partially ionized and the interaction between ionized particles and neutral particles has important consequences on the magneto-thermodynamics of these layers. The partial ionization effects are treated using generalized Ohm's law, i.e. we consider the Hall term and the ambipolar diffusion (Pedersen dissipation) in the induction equation. The interaction between the different species affects the modelled atmosphere as follows: (i) the ambipolar diffusion dissipates magnetic energy and increases the minimum temperature in the chromosphere and (ii) the upper chromosphere may get heated and expanded over a greater range of heights. These processes reveal appreciable differences between the modelled

  15. The role of partial ionization effects in the chromosphere

    NASA Astrophysics Data System (ADS)

    Martínez-Sykora, Juan; De Pontieu, Bart; Hansteen, Viggo; Carlsson, Mats

    2015-04-01

    The energy for the coronal heating must be provided from the convection zone. However, the amount and the method by which this energy is transferred into the corona depend on the properties of the lower atmosphere and the corona itself. We review: (i) how the energy could be built in the lower solar atmosphere, (ii) how this energy is transferred through the solar atmosphere, and (iii) how the energy is finally dissipated in the chromosphere and/or corona. Any mechanism of energy transport has to deal with the various physical processes in the lower atmosphere. We will focus on a physical process that seems to be highly important in the chromosphere and not deeply studied until recently: the ion-neutral interaction effects in the chromosphere. We review the relevance and the role of the partial ionization in the chromosphere and show that this process actually impacts considerably the outer solar atmosphere. We include analysis of our 2.5D radiative magnetohydrodynamic simulations with the Bifrost code (Gudiksen et al. 2011 Astron. Astrophys. 531, A154 (doi:10.1051/0004-6361/201116520)) including the partial ionization effects on the chromosphere and corona and thermal conduction along magnetic field lines. The photosphere, chromosphere and transition region are partially ionized and the interaction between ionized particles and neutral particles has important consequences on the magneto-thermodynamics of these layers. The partial ionization effects are treated using generalized Ohm's law, i.e. we consider the Hall term and the ambipolar diffusion (Pedersen dissipation) in the induction equation. The interaction between the different species affects the modelled atmosphere as follows: (i) the ambipolar diffusion dissipates magnetic energy and increases the minimum temperature in the chromosphere and (ii) the upper chromosphere may get heated and expanded over a greater range of heights. These processes reveal appreciable differences between the modelled atmospheres

  16. Hexavalent chromium (CrVI) field analytical method for bioenvironmental engineers. Final report

    SciTech Connect

    Carlton, G.N.; Chaloux, L.; Reichert, J.M.; England, E.C.; Greebon, K.

    1999-04-01

    The Industrial Hygiene Branch, in a collaborative effort with the National Institute for Occupational Safety and Health (NIOSH), developed a field analytical method to measure hexavalent chromium (CrVI, chromate) levels in air. The method uses ultrasonic extraction of sampling filters, solid-phase extraction of chromates from the extracted solution, and determination of chromate concentrations by spectrophotometry. It is an alternative to NIOSH methods 7300 and 7600 and overcomes some of the disadvantages of these methods. The chromate field method is relatively easy to use, specific for CrVI, has a lower detection limit than NIOSH 7600, and allow analysis before there is a chance for significant sample degradation. The method is intended for use by Bioenvironmental Engineers. Although all Bioenvironmental Engineering shops will benefit from use of the method, those shops that take a lot of chromate samples or have significant chromate exposure problems will derive the most benefit from the method.

  17. Ambient measurement methods and properties of the 189 Clean Air Act hazardous air pollutants. Final report

    SciTech Connect

    Kelly, T.J.; Mukund, R.; Gordon, S.M.; Hays, M.J.

    1994-03-01

    Measurement methods for the 189 Hazardous Air Pollutants (HAPs) designated in Title III of the 1990 Clean Air Act Amendments are either identified or suggested for all but 10 of the compounds. An extensive list of chemical and physical properties are provided for all compounds. Suggestions for methods development of compounds with no written references are based on the similarity of these chemical and physical properties to other of the HAPs. For 126 of the HAPs, established and documented methods were found; for 53 other HAPs, methods were identified having need for further development; and for 10 HAPs, either no methods or methods requiring extensive development were found. The primary recommendation of the study is that method development be focussed on the 53 HAPs for which additional development is expected to result in reliable methods.

  18. Ionization Scheme Development at the ISOLDE RILIS

    NASA Astrophysics Data System (ADS)

    Fedosseev, V. N.; Marsh, B. A.; Fedorov, D. V.; Köster, U.; Tengborn, E.

    2005-04-01

    The resonance ionization laser ion source (RILIS) of the ISOLDE on-line isotope separation facility is based on the method of laser step-wise resonance ionization of atoms in a hot metal cavity. The atomic selectivity of the RILIS complements the mass selection process of the ISOLDE separator magnets to provide beams of a chosen isotope with greatly reduced isobaric contamination. Using a system of dye lasers pumped by copper vapour lasers, ion beams of 24 elements have been generated at ISOLDE with ionization efficiencies in the range of 0.5-15%. As part of the ongoing RILIS development off-line resonance ionization spectroscopy studies carried out in 2003 and 2004 have determined the optimal three-step ionization schemes for scandium, antimony, dysprosium and yttrium.

  19. Improved deterministic calculational methods for irregularly shaped shields. Final report, September 30, 1988--November 30, 1990

    SciTech Connect

    Dorning, J.J.

    1992-12-01

    A new discrete nodal transport method has been developed for general two-dimensional curvilinear geometry by using a boundary-fitted coordinate transformation from the general `physical` coordinates to square `computational` coordinates. The metrics which appear in the transformed transport equation are expanded using a simple polynomial function, and the angular divergence term is treated in the same way it is treated in S{sub N} methods for curved geometries. Because the metrics of the transformation depend upon the computational coordinates, the technical details of the formal development of the nodal method differ from those of ordinary nodal methods for rectangular geometry. However, the computational process in the transformed rectangular coordinate system is very similar to that used in conventional discrete nodal transport methods. A discrete S{sub N} method also has been developed to solve the boundary-fitted coordinate transformed transport equation. Simple test problems for non-simple geometries were solved using the zeroth-order nodal method, the first-order nodal method, and the S{sub N} method for the same physical and computational grids. The results for the test problems studied showed that, for most performance criteria, the computational efficiency of the zeroth-order nodal method was the highest of the three methods.

  20. Advanced Thin Ionization Calorimeter (ATIC)

    NASA Technical Reports Server (NTRS)

    Wefel, John P.

    1998-01-01

    This is the final report for NASA grant NAGW-4577, "Advanced Thin Ionization Calorimeter (ATIC)". This grant covered a joint project between LSU and the University of Maryland for a Concept Study of a new type of fully active calorimeter to be used to measure the energy spectra of very high energy cosmic rays, particularly Hydrogen and Helium, to beyond 1014 eV. This very high energy region has been studied with emulsion chamber techniques, but never investigated with electronic calorimeters. Technology had advanced to the point that a fully active calorimeter based upon Bismuth Germanate (BGO) scintillating crystals appeared feasible for balloon flight (and eventually space) experiments.

  1. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C{sub 60} and C{sub 70}

    SciTech Connect

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Moreno, Juana; Jarrell, Mark; Shelton, William A.

    2014-08-21

    In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for systems ranging from light harvesting polymers and photocatalytic compounds to semiconductors. The development of a Green's function approach based on the coupled cluster (CC) formalism would be a valuable tool for addressing many properties involving many-body interactions along with their associated correlation functions. As a first step in this direction, we have developed an accurate and parallel efficient approach based on the equation of motion-CC technique. To demonstrate the high degree of accuracy and numerical efficiency of our approach we calculate the ionization potential and electron affinity for C{sub 60} and C{sub 70}. Accurate predictions for these molecules are well beyond traditional molecular scale studies. We compare our results with experiments and both quantum Monte Carlo and GW calculations.

  2. Measurement of the top quark mass in the lepton+jets final state with the matrix element method

    SciTech Connect

    Abazov, V.M.; Abbott, B.; Abolins, M.; Acharya, B.S.; Adams, M.; Adams, T.; Agelou, M.; Aguilo, E.; Ahn, S.H.; Ahsan, M.; Alexeev, G.D.; /Buenos Aires U. /Rio de Janeiro, CBPF /Sao Paulo, IFT /Alberta U. /Simon Fraser U. /York U., Canada /McGill U. /Hefei, CUST /Andes U., Bogota /Charles U. /Prague, Tech. U.

    2006-09-01

    We present a measurement of the top quark mass with the Matrix Element method in the lepton+jets final state. As the energy scale for calorimeter jets represents the dominant source of systematic uncertainty, the Matrix Element likelihood is extended by an additional parameter, which is defined as a global multiplicative factor applied to the standard energy scale. The top quark mass is obtained from a fit that yields the combined statistical and systematic jet energy scale uncertainty.

  3. Final Technical Report [Scalable methods for electronic excitations and optical responses of nanostructures: mathematics to algorithms to observables

    SciTech Connect

    Saad, Yousef

    2014-03-19

    The master project under which this work is funded had as its main objective to develop computational methods for modeling electronic excited-state and optical properties of various nanostructures. The specific goals of the computer science group were primarily to develop effective numerical algorithms in Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT). There were essentially four distinct stated objectives. The first objective was to study and develop effective numerical algorithms for solving large eigenvalue problems such as those that arise in Density Functional Theory (DFT) methods. The second objective was to explore so-called linear scaling methods or Methods that avoid diagonalization. The third was to develop effective approaches for Time-Dependent DFT (TDDFT). Our fourth and final objective was to examine effective solution strategies for other problems in electronic excitations, such as the GW/Bethe-Salpeter method, and quantum transport problems.

  4. Iterative methods for large scale nonlinear and linear systems. Final report, 1994--1996

    SciTech Connect

    Walker, H.F.

    1997-09-01

    The major goal of this research has been to develop improved numerical methods for the solution of large-scale systems of linear and nonlinear equations, such as occur almost ubiquitously in the computational modeling of physical phenomena. The numerical methods of central interest have been Krylov subspace methods for linear systems, which have enjoyed great success in many large-scale applications, and newton-Krylov methods for nonlinear problems, which use Krylov subspace methods to solve approximately the linear systems that characterize Newton steps. Krylov subspace methods have undergone a remarkable development over the last decade or so and are now very widely used for the iterative solution of large-scale linear systems, particularly those that arise in the discretization of partial differential equations (PDEs) that occur in computational modeling. Newton-Krylov methods have enjoyed parallel success and are currently used in many nonlinear applications of great scientific and industrial importance. In addition to their effectiveness on important problems, Newton-Krylov methods also offer a nonlinear framework within which to transfer to the nonlinear setting any advances in Krylov subspace methods or preconditioning techniques, or new algorithms that exploit advanced machine architectures. This research has resulted in a number of improved Krylov and Newton-Krylov algorithms together with applications of these to important linear and nonlinear problems.

  5. A Study of Two Methods for Adapting Self-Instructional Materials to Individual Differences. Final Report.

    ERIC Educational Resources Information Center

    Melaragno, Ralph J.

    The two-phase study compared two methods of adapting self-instructional materials to individual differences among learners. The methods were compared with each other and with a control condition involving only minimal adaptation. The first adaptation procedure was based on subjects' performances on a learning task in Phase I of the study; the…

  6. AIM [Apperception Interception Method]: An Exemplary Program from International Experience. Final Report.

    ERIC Educational Resources Information Center

    World Education, Inc., New York, NY.

    Having used the apperception-interception method (AIM) of adult basic education (ABE) successfully abroad, World Education, with Office of Education funding and working at several American sites, developed a model of innovative ABE methods and materials for the United States, based on addressing learners' motivational problems. By using…

  7. The Evaluation of Two Methods of College Physics Instruction. Final Report.

    ERIC Educational Resources Information Center

    Ott, Mary Diederich

    Two instructional methods for a freshman physics course were compared: audio-tutorial (AT) instruction in a learning center and lecture-recitation-laboratory (LRL) instruction. Both random assignment and student preference were used to distribute the 575 students between the two methods. Course content, homework, and tests were identical.…

  8. Development of the residential case-specular epidemiologic investigation method. Final report

    SciTech Connect

    Zaffanella, L.E.; Savitz, D.A.

    1995-11-01

    The residential case-specular method is an innovative approach to epidemiologic studies of the association between wire codes and childhood cancer. This project was designed to further the development of the residential case-specular method, which seeks to help resolve the ``wire code paradox``. For years, wire codes have been used as surrogate measures of past electric and magnetic field (EMF) exposure. There is a magnetic field hypothesis that suggests childhood cancer is associated with exposure to magnetic fields, with wire codes as a proxy for these fields. The neighborhood hypothesis suggests that childhood cancer is associated with neighborhood characteristics and exposures other than magnetic fields, with wire codes as a proxy for these characteristics and exposures. The residential case-specular method was designed to discriminate between the magnetic field and the neighborhood hypothesis. Two methods were developed for determining the specular of a residence. These methods were tested with 400 randomly selected residences. The main advantage of the residential case-specular method is that it may efficiently confirm or eliminate the suspicion that control selection bias or confounding by neighborhood factors affected the results of case-control studies of childhood cancer and magnetic fields. The method may be applicable to both past and ongoing studies. The main disadvantage is that the method is untried. Consequently, further work is required to verify its validity and to ensure that sufficient statistical power can be obtained in a cost-effective manner.

  9. Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function

    NASA Astrophysics Data System (ADS)

    Musiał, Monika; Bartlett, Rodney J.

    2007-07-01

    New iterative double and triple excitation corrections to the equation-of-motion coupled cluster (EOM-CC) based upon the recently developed nCC methods [Bartlett and Musiał, J. Chem. Phys. 125, 204105-1 (2006)] are applied to excitation energies (EEs), ionization potentials (IPs), and electron affinities (EAs). The methods have been tested by the evaluation of the vertical EEs, IPs, and EAs for Ne, BH, CH2, H2O, N2, C2, CH+, CO, and C2H4 compared to full configuration interaction, EOM-CCSD, EOM-CCSDT, and experimental data.

  10. The Metal-Lax method of stress reduction in welds. Final report

    SciTech Connect

    Not Available

    1991-12-31

    The preliminary project to evaluate the possibility of replacing or reducing thermal stress relief and preheat with sub-resonant vibration has been completed. Bonal Technologies manufactures the Meta-Lax system of sub-resonant vibration for use in industry and has met with success on many occasions. The uses are varied and cross into many industries, including fabrication, foundries, and marine construction. However, the specific engineering or scientific basis for the successes has proven to be very elusive. The purpose of this preliminary evaluation of the Meta-Lax system was to try and determine what is happening when sub-resonant vibration is introduced during and/or after welding operations. The final goal is to determine if this process can replace or reduce thermal stress relief and preheat now required on many welded assemblies. The potential savings could be enormous.

  11. A final report on the extension of the MCSCF/CI method

    NASA Technical Reports Server (NTRS)

    Nelin, C. J.

    1984-01-01

    For the period of July 1982 through January 1983, the research carried out focused on the nature of metal adsorbate bonding. Two main areas were investigated in detail: (1) the adsorption of CO on Al, Na, Mg and Ni; and (2) bonding in transition metal oxides, CuO, CrO and MoO. These theoretical studies have lead to a new understanding of CO-metal bonding as well as to a better understanding of the d involvement in the bonding in transition metal oxides. Four areas associated with cluster model studies are discussed in detail: hybridization and changing in cluster model studies, the adsorption of CO on metals (Al, Na, Mg), the adsorption of CO on Ni, and finally the use of effective core potentials (ECP) in cluster models.

  12. Quantitative metallographic method for determining delta ferrite content in austenitic stainless steels. Final report

    SciTech Connect

    Pressly, G.A.

    1986-01-01

    Delta ferrite is a magnetic form of iron and has a body centered cubic crystal structure. It is often present as a nonequilibrium phase in austenitic stainless steel welds, castings, and wrought materials. The ferrite content of austenitic stainless steel can directly affect its properties, especially weldability and formability. Therefore, it is highly desirable to be able to predict and/or measure the ferrite content accurately. Current magnetic ferrite measuring methods are not applicable when test materials are geometrically small (less than 2.54 mm thick and 6.35 mm wide). Therefore, a standard metallographic test method STM 00107-A was established to determine delta ferrite content in small weldments and base metals of austenitic stainless steel. This standard test method (STM 00107-A) was then performed on several exemplary metallographic specimens to illustrate its capabilities and applications. The results from the exemplary tests were compared and contrasted to metallographic manual point count measurements, Ferritescope measurements, and predicted values calculated from chemical analyses. By utilizing the manual metallographic point count data, an accuracy of +-16% and a precision of +-0.77% were determined for the standard test method. The comparison of Ferritescope data to standard test method revealed that the results obtained by the two methods are close at low (0 to 3%) ferrite contents and Ferritscope results are substantially greater at higher (6 to 10%) ferrite contents. The standard test method data compiled from the exemplary weld specimens was noted to be very similar to the predicted values calculated from chemical analyses. It was also shown that because the standard test method utilizes optics the morphology of the delta ferrite particles can be determined. This type of determination is possible only with metallographic methods.

  13. SRC-I demonstration plant analytical laboratory methods manual. Final technical report

    SciTech Connect

    Klusaritz, M.L.; Tewari, K.C.; Tiedge, W.F.; Skinner, R.W.; Znaimer, S.

    1983-03-01

    This manual is a compilation of analytical procedures required for operation of a Solvent-Refined Coal (SRC-I) demonstration or commercial plant. Each method reproduced in full includes a detailed procedure, a list of equipment and reagents, safety precautions, and, where possible, a precision statement. Procedures for the laboratory's environmental and industrial hygiene modules are not included. Required American Society for Testing and Materials (ASTM) methods are cited, and ICRC's suggested modifications to these methods for handling coal-derived products are provided.

  14. Feasibility study of methods for stopping the depletion of ozone over Antarctica. Final report

    SciTech Connect

    Not Available

    1988-05-01

    Ways of stopping the ozone depletion in the ozone hole over Antarctica were studied. The basic objectives were: (1) to define and understand the phenomenon of the ozone hole; (2) to determine possible methods of stopping the ozone depletion; (3) to identify unknowns about the hole and possible solutions. Two basic ways of attacking the problem were identified. First is replenishment of ozone as it is being depleted. Second is elimination of ozone destroying agents from the atmosphere. The second method is a more permanent form of the solution. Elimination and replenishment methods are discussed in detail.

  15. EPA (Environmental Protection Agency) Method Study 12, cyanide in water. Final report

    SciTech Connect

    Winter, J.; Britton, P.; Kroner, R.

    1984-05-01

    EPA Method Study 12, Cyanide in Water reports the results of a study by EMSL-Cincinnati for the parameters, Total Cyanide and Cyanides Amendable to Chlorination, present in water at microgram per liter levels. Four methods: pyridine-pyrazolone, pyridine-barbituric acid, electrode and Roberts-Jackson were used by 112 laboratories in Federal and State agencies, municipalities, universities, and the private/industrial sector. Sample concentrates were prepared in pairs with similar concentrations at each of three levels. Analysts diluted samples to volume with distilled and natural waters and analyzed them. Precision, accuracy, bias and the natural water interference were evaluated for each analytical method and comparisons were made between the four methods.

  16. Measurement of condensible particulate matter: A review of alternatives to EPA Method 202. Final report

    SciTech Connect

    McDannel, M.D.

    1998-09-01

    Condensible particulate matter (CPM) consists of species which are emitted from a source in the vapor phase at stack gas temperatures but condense into a liquid or solid aerosol at ambient temperatures. The US EPA method for measuring CPM (Reference Method 202) is subject to false positive biases because of conversion of non-particulate species into CPM in the test sampling train. These biases are significant for coal- and oil-fired boilers, and can often be larger than actual particulate emissions and/or emission limits. In response to these issues, the Electric Power Research Institute (EPRI) retained Fossil Energy Research Corporation (FERCo) to conduct a study to evaluate Method 202 and develop and test alternatives to the method which would eliminate the bias. The program included three phases: (1) a review of technical and regulatory issues related to CPM measurements, (2) evaluation of a variety of possible modifications and alternatives to Method 202, and (3) full scale field testing of two alternatives, the use of reduced filtration temperature with correction for sulfuric acid pseudoparticulate, and use of isopropanol rather than water impingers to collect CPM. This State of the Art Report presents a summary of the current state of CPM measurement from technical and regulatory perspectives, the results of the bench scale and full scale evaluation programs, and recommendations for further field evaluation and for gaining EPA approval of an alternative method that eliminates the positive bias.

  17. A physical model for the acousto-ultrasonic method. Ph.D. Thesis Final Report

    NASA Technical Reports Server (NTRS)

    Kiernan, Michael T.; Duke, John C., Jr.

    1990-01-01

    A basic physical explanation, a model, and comments on NDE application of the acousto-ultrasonic (AU) method for composite materials are presented. The basis of this work is a set of experiments where a sending and a receiving piezoelectric transducer were both oriented normal to the surface, at different points, on aluminum plates, various composite plates, and a tapered aluminum plate. The purpose and basic idea is introduced. Also, general comments on the AU method are offered. A literature review is offered for areas pertinent, such as composite materials, wave propagation, ultrasonics, and the AU. Special emphasis is given to theory which is used later on and past experimental results that are important to the physical understanding of the AU method. The experimental set-up, procedure, and the ensuing analysis are described. The experimental results are presented in both a quantitative and qualitative manner. A physical understanding of experimental results based on elasticity solution is furnished. Modeling and applications of the AU method is discussed for composite material and general conclusions are stated. The physical model of the AU method for composite materials is offered, something which has been much needed and sorely lacking. This physical understanding is possible due to the extensive set of experimental measurements, also reported.

  18. Biological Effects of Ionizing Radiation

    DOE R&D Accomplishments Database

    Ingram, M.; Mason, W. B.; Whipple, G. H.; Howland, J. W.

    1952-04-07

    This report presents a review of present knowledge and concepts of the biological effects of ionizing radiations. Among the topics discussed are the physical and chemical effects of ionizing radiation on biological systems, morphological and physiological changes observed in biological systems subjected to ionizing radiations, physiological changes in the intact animal, latent changes following exposure of biological systems to ionizing radiations, factors influencing the biological response to ionizing radiation, relative effects of various ionizing radiations, and biological dosimetry.

  19. Fundamentals of ambient metastable-induced chemical ionization mass spectrometry and atmospheric pressure ion mobility spectrometry

    NASA Astrophysics Data System (ADS)

    Harris, Glenn A.

    Molecular ionization is owed much of its development from the early implementation of electron ionization (EI). Although dramatically increasing the library of compounds discovered, an inherent problem with EI was the low abundance of molecular ions detected due to high fragmentation leading to the difficult task of the correct chemical identification after mass spectrometry (MS). These problems stimulated the research into new ionization methods which sought to "soften" the ionization process. In the late 1980s the advancements of ionization techniques was thought to have reached its pinnacle with both electrospray ionization (ESI) and matrix-assisted laser desorption/ionization (MALDI). Both ionization techniques allowed for "soft" ionization of large molecular weight and/or labile compounds for intact characterization by MS. Albeit pervasive, neither ESI nor MALDI can be viewed as "magic bullet" ionization techniques. Both techniques require sample preparation which often included native sample destruction, and operation of these techniques took place in sealed enclosures and often, reduced pressure conditions. New open-air ionization techniques termed "ambient MS" enable direct analysis of samples of various physical states, sizes and shapes. One particular technique named Direct Analysis In Real Time (DART) has been steadily growing as one of the ambient tools of choice to ionize small molecular weight (< 1000 Da) molecules with a wide range of polarities. Although there is a large list of reported applications using DART as an ionization source, there have not been many studies investigating the fundamental properties of DART desorption and ionization mechanisms. The work presented in this thesis is aimed to provide in depth findings on the physicochemical phenomena during open-air DART desorption and ionization MS and current application developments. A review of recent ambient plasma-based desorption/ionization techniques for analytical MS is presented in

  20. Basic theory and methods of dosimetry for use in risk assessment of genotoxic chemicals. Final report

    SciTech Connect

    Ehrenberg, L.; Granath, F.

    1992-12-31

    This project is designed to be theoretical, with limited experimental input. The work then would have to be directed towards an identification of problems, with an emphasis on the potential ability of molecular/biochemical methods to reach a solution, rather than aiming at solutions of the problems. In addition, the work is dependent on experimental work within parallel projects. Initially, projects running at this laboratory were strongly tied up with practical matters, such as the development of monitoring methods for specific exposures, with limited resources for basic research. As sketched in the scientific report below, section 4 the meaningfulness of molecular/biochemical methods and their potential contribution to the problem of dsk estimation has to be seen against a broad overview of this problem and current efforts to solve it. This overview, given as a brief summary in section 3, shows the necessity of combining different fields of research, holding them together by strictly quantitative aspects.

  1. A laboratory comparison of two methods of characterizing exhaust stack emissions. Final report

    SciTech Connect

    Fairchild, C.; LaBauve, J.; Kissane, R.; Ortiz, C. |

    1995-08-11

    Concern for the environment and public health, and compliance with DOE and EPA regulations require that representative sampling be conducted on exhaust stacks that emit radioactive materials. In order to design and install particulate samplers, EPA Regulation 40CFR61, Subpart H (NESHAP) specifies that particle concentration profiles be determined, in addition to velocity profiles, at the sampling cross section of all stacks requiring sampling. Neither the NESHAP regulation nor ANSI standard N13.1-1969, A3.2, p27, which is incorporated into NESHAP by reference, specify detection or analytical methods for determining effluent concentration uniformity in stacks that may emit radioactive gases or particles. Methods are described for stacks emitting nonradioactive materials, but these are not suitable for radioactive emissions, nor do the regulations specify any tolerances on the concentration uniformity for exhaust stacks. Mass tracer detection and laser light scattering detection methods are compared.

  2. Final Report on Subcontract B605152. Multigrid Methods for Systems of PDEs

    SciTech Connect

    Brannick, James; Xu, Jinchao

    2015-07-07

    The project team has continued with work on developing aggressive coarsening techniques for AMG methods. Of particular interest is the idea to use aggressive coarsening with polynomial smoothing. Using local Fourier analysis the optimal values for the parameters involved in defining the polynomial smoothers are determined automatically in a way to achieve fast convergence of cycles with aggressive coarsening. Numerical tests have the sharpness of the theoretical results. The methods are highly parallelizable and efficient multigrid algorithms on structured and semistructured grids in two and three spatial dimensions.

  3. Laboratory testing of geomembrane for waste containment EPA Method 9090, March 1995. Final report

    SciTech Connect

    Whitlock, R.W.

    1995-05-15

    This report describes the work performed by TRI/Environmental, Inc. (TRI) to determine the chemical compatibility of one geomembrane and one seamed geomembrane with four synthetically generated leachates. The objective was to determine the resistance of the geomembrane to changes caused by exposure to the leachates. Changes in physical and mechanical properties were measured after exposure to the leachates at 23 C and 50 C for 30, 60, 90 and 120 days. Exposures were performed in accordance with the exposure regimen specified in US Environmental Protection Agency (EPA) Method 9090A. Methods, results and discussion are provided. Test results are also provided in the Tables of Results which accompany this report.

  4. Development of low-energy methods for production of lime. Draft final report

    SciTech Connect

    Mallow, W.A.; Dziuk, J.J.; Daugherty, K.E.; Safa, A.

    1981-03-31

    Possible methods of reducing the fuel and energy requirements in the production of lime were identified. Four basic concepts were explored in pursuit of a viable method to improve the energy efficiency of lime manufacture: (1) enzymatic catalysis; (2) conversion by Lewis acids in protolytic solvents; (3) attrition grinding/frictional calcination; and (4) catalyzed calcination. The concept which proved most encouraging and which appears to be readily adaptable to current practice emerged with the discovery of the Fused Salt catalysts, which can be introduced with pulverized limestone in a furnace process similar to those commercially used today.

  5. Instantaneous and continuous measurement of /sup 14/C-labeled substrate oxidation to /sup 14/CO2 by minute tissue specimens: an ionization chamber method

    SciTech Connect

    Davidson, W.D.; Klein, K.L.; Kurokawa, K.; Soll, A.H.

    1981-06-01

    The vibrating reed electrometer and ionization chamber have been adapted for the instantaneous and continuous measurement of /sup 14/C-labeled substrate oxidation to /sup 14/CO2 by minute quantities of isolated tissues. This modified technique, utilizing a ''closed'' circulation incubation system, is 10-50 times as sensitive as the previously described ''open'' circulation techniques. Substrate oxidation curves are described for human erythrocytes and polymorphonuclear leucocytes, canine parietal cells and isolated segments of the rat nephron. This apparatus should prove to be a useful tool for metabolic studies of small quantities of isolated tissue.

  6. Design Study of Methods for Sampling Migrant and Seasonal Farm Workers. Final Report.

    ERIC Educational Resources Information Center

    Kalsbeek, William D.; Parker, Rebecca Robin

    This report describes efforts to develop sampling methods to be used in national or regional studies of migrant and seasonal farm workers (MSFWs). Several facets of the MSFWs' lifestyle create sampling difficulties. One is mobility. Although the dynamic nature of MSFWs' movement is partly understood, it is sufficiently unpredictable to create…

  7. Sequencing of megabase plus DNA by hybridization: Method development ENT. Final technical progress report

    SciTech Connect

    Crkvenjakov, R.; Drmanac, R.

    1991-01-31

    Sequencing by hybridization (SBH) is the only sequencing method based on the experimental determination of the content of oligonucleotide sequences. The data acquisition relies on the natural process of base pairing. It is possible to determine the content of complementary oligosequences in the target DNA by the process of hybridization with oligonucleotide probes of known sequences.

  8. Factor Regression Analysis: A New Method for Weighting Predictors. Final Report.

    ERIC Educational Resources Information Center

    Curtis, Ervin W.

    The optimum weighting of variables to predict a dependent-criterion variable is an important problem in nearly all of the social and natural sciences. Although the predominant method, multiple regression analysis (MR), yields optimum weights for the sample at hand, these weights are not generally optimum in the population from which the sample was…

  9. Advanced development of the Nested Fiber Filter: Phase 1, Evaluation of cleaning methods. Final report

    SciTech Connect

    Litt, R.D.; Conkle, H.N.; Glover, R.C.; Jordan, H.

    1990-08-01

    Battelle has completed Phase I of the DOE program to evaluate cleaning methods for the Nested Fiber Filter (NFF). The results of the investigations into fly ash bonding mechanisms, and mechanical vibration and acoustic vibration techniques led to the conclusion that acoustic cleaning with a pulse combustor is the preferred integrated system for high-temperature, high-pressure applications.

  10. The Concious Synthesis of Development: A Clinical Method for Treatment of Stuttering. Final Report.

    ERIC Educational Resources Information Center

    Brajovic, Cvjetko; And Others

    Presented are the results of a project to test and evaluate the Conscious Synthesis of Development (CSD) method for treating stuttering which concentrates on both psychological and physiological aspects of the disorder. The report is organized into the following divisions: definition and psychophysiology of stuttering; historical overview; review…

  11. Final Report: Advanced Methods for Accessing and Disseminating Nuclear Data, August 13, 1996 - March 15, 1999

    SciTech Connect

    Stone, Craig A.

    1999-03-15

    Scientific Digital Visions, Inc. developed methods of accessing and dissemination nuclear data contained within the databases of the National Data Center (NNDC) at the Brookhaven National Laboratory supporting a long standing and important DOE Program to provide scientists access to NNDC Databases. The NNDC participated as a partner in this effort.

  12. Columbia River Stock Identification Study; Validation of Genetic Method, 1980-1981 Final Report.

    SciTech Connect

    Milner, George B.; Teel, David J.; Utter, Fred M.

    1981-06-01

    The reliability of a method for obtaining maximum likelihood estimate of component stocks in mixed populations of salmonids through the frequency of genetic variants in a mixed population and in potentially contributing stocks was tested in 1980. A data base of 10 polymorphic loci from 14 hatchery stocks of spring chinook salmon of the Columbia River was used to estimate proportions of these stocks in four different blind'' mixtures whose true composition was only revealed subsequent to obtaining estimates. The accuracy and precision of these blind tests have validated the genetic method as a valuable means for identifying components of stock mixtures. Properties of the genetic method were further examined by simulation studies using the pooled data of the four blind tests as a mixed fishery. Replicated tests with samples sizes between 100 and 1,000 indicated that actual standard deviations on estimated contributions were consistently lower than calculated standard deviations; this difference diminished as sample size increased. It is recommended that future applications of the method be preceded by simulation studies that will identify appropriate levels of sampling required for acceptable levels of accuracy and precision. Variables in such studies include the stocks involved, the loci used, and the genetic differentiation among stocks. 8 refs., 6 figs., 4 tabs.

  13. Accelerated screening methods for determining chemical and thermal stability of refrigerant-lubricant mixtures, Part 1: Method assessment. Final report

    SciTech Connect

    Kauffman, R.

    1993-04-01

    This report presents results of a literature search performed to identify analytical techniques suitable for accelerated screening of chemical and thermal stabilities of different refrigerant/lubricant combinations. Search focused on three areas: Chemical stability data of HFC-134a and other non-chlorine containing refrigerant candidates; chemical stability data of CFC-12, HCFC-22, and other chlorine containing refrigerants; and accelerated thermal analytical techniques. Literature was catalogued and an abstract was written for each journal article or technical report. Several thermal analytical techniques were identified as candidates for development into accelerated screening tests. They are easy to operate, are common to most laboratories, and are expected to produce refrigerant/lubricant stability evaluations which agree with the current stability test ANSI/ASHRAE (American National Standards Institute/American Society of Heating, Refrigerating, and Air-Conditioning Engineers) Standard 97-1989, ``Sealed Glass Tube Method to Test the Chemical Stability of Material for Use Within Refrigerant Systems.`` Initial results of one accelerated thermal analytical candidate, DTA, are presented for CFC-12/mineral oil and HCFC-22/mineral oil combinations. Also described is research which will be performed in Part II to optimize the selected candidate.

  14. Materials and fabrication methods for the next generation of respiratory protection (RESPO 21). Final technical report

    SciTech Connect

    Katz, H.S.; Agarwal, R.

    1990-11-02

    Although excellent protective items have been developed in the past, it has become very apparent that there is an urgent need for better masks, hoods, and garments that will protect soldiers and civilians from the chemical threats of terrorist groups and countries. There is much room for improvement in performance and cost in order to make the protection more readily available for military personnel and for mass distribution to civilians. We have prepared an overview of currently available materials and fabrication methods, and have recommended materials and methods that should be considered for future ijmprovements in this field. This overview is presented in addition to our report on the four tasks that were given to us in the statement of work for this program.

  15. A Study of Morrison's Iterative Noise Removal Method. Final Report M. S. Thesis

    NASA Technical Reports Server (NTRS)

    Ioup, G. E.; Wright, K. A. R.

    1985-01-01

    Morrison's iterative noise removal method is studied by characterizing its effect upon systems of differing noise level and response function. The nature of data acquired from a linear shift invariant instrument is discussed so as to define the relationship between the input signal, the instrument response function, and the output signal. Fourier analysis is introduced, along with several pertinent theorems, as a tool to more thorough understanding of the nature of and difficulties with deconvolution. In relation to such difficulties the necessity of a noise removal process is discussed. Morrison's iterative noise removal method and the restrictions upon its application are developed. The nature of permissible response functions is discussed, as is the choice of the response functions used.

  16. Methods to assess impacts on Hudson River striped bass: final report

    SciTech Connect

    Christensen, S.W.; Vaughan, D.S.; Van Winkle, W.; Barnthouse, L.W.; DeAngelis, D.L.; Kumar, K.D.; Yoshiyama, R.M.

    1982-06-01

    Two-young-of-the-year entrainment models and one impingement model are described. Several quantitative methods for evaluating entrainment mortality factors are presented, including methods for estimating the probability of mortality, for evaluating biases in such estimates, for detecting mortality and deriving confidence intervals, and for treating sublethal effects and indirect mortality. Biological compensation was a key issure in the hearings. A critique of the Lawler, Matusky and Skelly (LMS) compensation function, the development of a new stock-recruitment model which combines two classical models, a technique for validating stock-recruitment curve fits, and a regression analysis of stock-recruitment relationships in three fish populations are discussed. The use of discriminant analysis to estimate the relative contribution of the Hudson River striped bass population to Atlantic fisheries is described. An appendix documents the FORTRAN version of the Empirical Transport Model.

  17. Comparison of three methods for the detection of Angiostrongylus vasorum in the final host.

    PubMed

    Houpin, E; McCarthy, G; Ferrand, M; De Waal, T; O'Neill, E J; Zintl, A

    2016-04-15

    Angiostrongylosis is potentially fatal parasitic nematode infection affecting dogs which can be difficult to diagnose. In recent years several microscopical, serological and molecular detection methods have been developed, however there are few studies that have compared the relative performance of these methods. Screening necropsy material from an opportunistic sample of 140 foxes (82 of which were considered to be infected with Angiostrongylus vasorum), indicated sensitivities of 84.1% for dissection and visual examination of plucks, 69.5% for nested PCR of an 18S rRNA fragment and 76.8% for a canine A. vasorum antigen detection test (IDEXX Angio Detect) of tissue fluid samples respectively. Agreement between the tests ranged from 45.6 to 79.7%. A novel nested PCR-RFLP for the detection and identification of canid lungworm spp. is described. PMID:26995721

  18. Final Report-- A Novel Storage Method for Concentrating Solar Power Plants Allowing Storage at High Temperature

    SciTech Connect

    Morris, Jeffrey F.

    2014-09-29

    The main objective of the proposed work was the development and testing of a storage method that has the potential to fundamentally change the solar thermal industry. The development of a mathematical model that describes the phenomena involved in the heat storage and recovery was also a main objective of this work. Therefore, the goal was to prepare a design package allowing reliable scale-up and optimization of design.

  19. Load Modeling and State Estimation Methods for Power Distribution Systems: Final Report

    SciTech Connect

    Tom McDermott

    2010-05-07

    The project objective was to provide robust state estimation for distribution systems, comparable to what has been available on transmission systems for decades. This project used an algorithm called Branch Current State Estimation (BCSE), which is more effective than classical methods because it decouples the three phases of a distribution system, and uses branch current instead of node voltage as a state variable, which is a better match to current measurement.

  20. Development and application of a probabilistic evaluation method for advanced process technologies. Final report

    SciTech Connect

    Frey, H.C.; Rubin, E.S.

    1991-04-01

    The objective of this work is to develop and apply a method for research planning for advanced process technologies. To satisfy requirements for research planning, it is necessary to: (1) identify robust solutions to process design questions in the face of uncertainty to eliminate inferior design options; (2) identify key problem areas in a technology that should be the focus of further research to reduce the risk of technology failure; (3) compare competing technologies on a consistent basis to determine the risks associated with adopting a new technology; and (4) evaluate the effects that additional research might have on comparisons with conventional technology. An important class of process technologies are electric power plants. In particular, advanced clean coal technologies are expected to play a key role in the energy and environmental future of the US, as well as in other countries. Research planning for advanced clean coal technology development is an important part of energy and environmental policy. Thus, the research planning method developed here is applied to case studies focusing on a specific clean coal technology. The purpose of the case studies is both to demonstrate the research planning method and to obtain technology-specific conclusions regarding research strategies.

  1. Method for cutting steam heat losses during cyclic steam injection of wells. Final report

    SciTech Connect

    Gondouin, M.

    1995-12-01

    Heavy Oil is abundant in California. It is a very viscous fluid, which must be thinned in order to flow from wells at economical rates. The best method of oil viscosity reduction is by cyclic steam injection into the oil-containing rock formations. Making steam in conventional generators fueled with Natural Gas is, however, a costly process. The main objective of this Project is to reduce the cost of the required steam, per Barrel of Oil produced. This is made possible by a combination of Patented new technologies with several known methods. The best known method for increasing the production rate from oil wells is to use horizontal drainholes, which provide a much greater flow area from the oil zone into the well. A recent statistic based on 344 horizontal wells in 21 Canadian Oil fields containing Heavy Oil shows that these are, on the average six times more prolific than vertical wells. The cost of horizontal wells, however, is generally two to three times that of a vertical well, in the same field, so our second goal is to reduce the net cost of horizontal wells by connecting two of them to the same vertical casing, well head and pumping system. With such a well configuration, it is possible to get two horizontal wells for the price of about one and a half times the price of a single vertical well.

  2. Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS) coupled to XAD fractionation: Method to algal organic matter characterization.

    PubMed

    Nicolau, Rudy; Leloup, Maud; Lachassagne, Delphine; Pinault, Emilie; Feuillade-Cathalifaud, Geneviève

    2015-05-01

    This work is focused on the development of an analytical procedure for the improvement of the Organic Matter structure characterization, particularly the algal matter. Two fractions of algal organic matter from laboratory cultures of algae (Euglena gracilis) and cyanobacteria (Microcystis aeruginosa) were extracted with XAD resins. The fractions were studied using laser desorption ionization (LDI) and Matrix-Assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF). A comparison with the natural organic matter characteristics from commercial humic acids and fulvic acids extracted from Suwannee River was performed. Results show that algal and natural organic matters have unique quasi-polymeric structures. Significant repeating patterns were identified. Different fractions extracted from organic matter with common origin had common structures. Thus, 44, 114 and 169Da peaks separation for fractions from E. gracilis organic matter and 28, 58 and 100Da for M. aeruginosa ones were clearly observed. Using the developed protocol, a structural scheme and organic matter composition were obtained. The range 600-2000Da contained more architectural composition differences than the range 100-600Da, suggesting that organic matter is composed of an assembly of common small molecules. Associated to specific monomers, particular patterns were common to all samples but assembly and resulting structure were unique for each organic matter. Thus, XAD fractionation coupled to mass spectroscopy allowed determining a specific fingerprint for each organic matter. PMID:25702991

  3. Advancing Reactive Tracer Methods for Measurement of Thermal Evolution in Geothermal Reservoirs: Final Report

    SciTech Connect

    Mitchell A. Plummer; Carl D. Palmer; Earl D. Mattson; Laurence C. Hull; George D. Redden

    2011-07-01

    The injection of cold fluids into engineered geothermal system (EGS) and conventional geothermal reservoirs may be done to help extract heat from the subsurface or to maintain pressures within the reservoir (e.g., Rose et al., 2001). As these injected fluids move along fractures, they acquire heat from the rock matrix and remove it from the reservoir as they are extracted to the surface. A consequence of such injection is the migration of a cold-fluid front through the reservoir (Figure 1) that could eventually reach the production well and result in the lowering of the temperature of the produced fluids (thermal breakthrough). Efficient operation of an EGS as well as conventional geothermal systems involving cold-fluid injection requires accurate and timely information about thermal depletion of the reservoir in response to operation. In particular, accurate predictions of the time to thermal breakthrough and subsequent rate of thermal drawdown are necessary for reservoir management, design of fracture stimulation and well drilling programs, and forecasting of economic return. A potential method for estimating migration of a cold front between an injection well and a production well is through application of reactive tracer tests, using chemical whose rate of degradation is dependent on the reservoir temperature between the two wells (e.g., Robinson 1985). With repeated tests, the rate of migration of the thermal front can be determined, and the time to thermal breakthrough calculated. While the basic theory behind the concept of thermal tracers has been understood for some time, effective application of the method has yet to be demonstrated. This report describes results of a study that used several methods to investigate application of reactive tracers to monitoring the thermal evolution of a geothermal reservoir. These methods included (1) mathematical investigation of the sensitivity of known and hypothetical reactive tracers, (2) laboratory testing of novel

  4. Assessment of the "6-31+G** + LANL2DZ" Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes

    NASA Astrophysics Data System (ADS)

    Yang, Yue; Weaver, Michael N.; Merz, Kenneth M.

    2009-08-01

    Computational chemists have long demonstrated great interest in finding ways to reliably and accurately predict the molecular properties for transition-metal-containing complexes. This study is a continuation of our validation efforts of density functional theory (DFT) methods when applied to transition-metal-containing systems (Riley, K.E.; Merz, K. M., Jr. J. Phys. Chem. 2007, 111, 6044-6053). In our previous work we examined DFT using all-electron basis sets, but approaches incorporating effective core potentials (ECPs) are effective in reducing computational expense. With this in mind, our efforts were expanded to include evaluation of the performance of the basis set derived to approximate such an approach as well on the same set of density functionals. Indeed, employing an ECP basis such as LANL2DZ (Los Alamos National Laboratory 2 double ζ) for transition metals, while using all-electron basis sets for all other non-transition-metal atoms, has become more and more popular in computations on transition-metal-containing systems. In this study, we assess the performance of 12 different DFT functionals, from the GGA (generalized gradient approximation), hybrid-GGA, meta-GGA, and hybrid-meta-GGA classes, respectively, along with the 6-31+G** + LANL2DZ (on the transition metal) mixed basis set in predicting two important molecular properties, heats of formation and ionization potentials, for 94 and 58 systems containing first-row transition metals from Ti to Zn, which are all in the third row of the periodic table. An interesting note is that the inclusion of the exact exchange term in density functional methods generally increases the accuracy of ionization potential prediction for the hybrid-GGA methods but decreases the reliability of determining the heats of formation for transition-metal-containing complexes for all hybrid density functional methods. The hybrid-GGA functional B3LYP gives the best performance in predicting the ionization potentials, while the

  5. Uncertainty analysis of the Measured Performance Rating (MPR) method. Final report

    SciTech Connect

    Not Available

    1993-11-01

    A report was commissioned by the New York State Energy Research and Development Authority and the Electric Power Research Institute to evaluate the uncertainties in the energy monitoring method known as measured performance rating (MPR). The work is intended to help further development of the MPR system by quantitatively analyzing the uncertainties in estimates of the heat loss coefficients and heating system efficiencies. The analysis indicates that the MPR should detect as little as a 7 percent change in the heat loss coefficients and heating system efficiencies. The analysis indicate that the MPR should be able to detect as little as a 7 percent change in the heat loss coefficient at 95 percent confidence level. MPR appears sufficiently robust for characterizing common weatherization treatments; e.g., increasing attic insulation from R-7 to R-19 in a typical single-story, 1,100 sq. ft. house resulting in a 19 percent reduction in heat loss coefficient. Furnace efficiency uncertainties ranged up to three times those of the heat loss coefficients. Measurement uncertainties (at the 95 percent confidence level) were estimated to be from 1 to 5 percent for heat loss coefficients and 1.5 percent for a typical furnace efficiency. The analysis also shows a limitation in applying MPR to houses with heating ducts in slabs on grade and to those with very large thermal mass. Most of the uncertainties encountered in the study were due more to the methods of estimating the ``true`` heat loss coefficients, furnace efficiency, and furnace fuel consumption (by collecting fuel bills and simulating two actual houses) than to the MPR approach. These uncertainties in the true parameter values become evidence for arguments in favor of the need of empirical measures of heat loss coefficient and furnace efficiency, like the MPR method, rather than arguments against.

  6. Carbonaceous species methods comparison study: University of Minnesota results. Final report

    SciTech Connect

    McMurry, P.H.; Zhang, X.

    1988-10-01

    The Carbon Methods Comparison Study conducted during August 12-20, 1986 at Citrus College, Glendora, CA in the Los Angeles basin compared analytical methodologies for analyzing the carbon content of aerosol samples, as well as compared measurements acquired with different samples. Five samplers, including a multistage microorifice uniform deposit impactor (MOUDI), a conventional quartz filter, a specially designed electrostatic precipitator (ESP), and 2 identical single stage MOUDIs were used. One of the single stage MOUDIs was used as a fine particle sampler; the second was used in experiments to investigate possible sampling articles. The results are summarized and discussed.

  7. Test methods for the dynamic mechanical properties of polymeric materials. Final report

    SciTech Connect

    Baker, G.K.

    1980-06-01

    Various test geometries and procedures for the dynamic mechanical analysis of polymers employing a mechanical spectrometer have been evaluated. The methods and materials included in this work are forced torsional pendulum testing of Kevlar/epoxy laminates and rigid urethane foams, oscillatory parallel plate testing to determine the kinetics of the cure of VCE with Hylene MP, oscillatory compressive testing of B-3223 cellular silicone, and oscillatory tensile testing of Silastic E and single Kevlar filaments. Fundamental dynamic mechanical properties, including the storage and loss moduli and loss tangent of the materials tested, were determined as a function of temperature and sometimes of frequency.

  8. C deg continuity elements by Hybrid Stress method. M.S. Thesis, 1982 Final Report

    NASA Technical Reports Server (NTRS)

    Kang, David Sung-Soo

    1991-01-01

    An intensive study of the assumed variable distribution necessary for the Assumed Displacement Formulation, the Hellinger-Reissner Formulation, and the Hu-Washizu Formulation is made in a unified manner. With emphasis on physical explanation, a systematic method for the Hybrid Stress element construction is outlined. The numerical examples use four and eight node plane stress elements and eight and twenty node solid elements. Computation cost study indicates that the hybrid stress element derived using recently developed Uncoupled Stress Formulation is comparable in CPU time to the Assumed Displacement element. Overall, main emphasis is placed on providing a broader understanding of the Hybrid Stress Formulation.

  9. Development of a method for evaluating carbon dioxide miscible flooding prospects. Final report

    SciTech Connect

    Green, D.W.; Swift, G.W.

    1985-03-01

    Research was undertaken to develop a method of evaluating reservoirs as prospects for carbon dioxide flooding. Evaluation was to be based on a determination of miscibility pressure and displacement efficiency under idealized conditions. To reach the objective, project work was divided into five areas: (1) conducting of phase-equilibrium studies of carbon dioxide with synthetic oils; (2) application of an equation of state to simulate the phase behavior of carbon dioxide - oil systems; (3) conducting of linear displacements of crude oils and synthetic oils by carbon dioxide in a slim-tube apparatus; (4) application of the equation of state, the phase-behavior data and slim-tube data to develop a method of screening reservoirs for carbon dioxide flooding based on determination of minimum miscibility pressure and displacement efficiency; (5) development of a one-dimensional mathematical model, based on the equation of state, for application in conjunction with the results of Parts 1 to 4. The accomplishments for these five areas are discussed in five chapters. 44 references, 90 figures, 42 tables.

  10. Methods for evaluating and ranking transportation energy conservation programs. Final report

    SciTech Connect

    Not Available

    1981-04-30

    Methods for comparative evaluations of the Office of Transportation programs designed to help achieve significant reductions in the consumption of petroleum by different forms of transportation while maintaining public, commercial, and industrial mobility are described. Assessments of the programs in terms of petroleum savings, incremental costs to consumers of the technologies and activities, probability of technical and market success, and external impacts due to environmental, economic, and social factors are inputs to the evaluation methodologies presented. The methods described for evaluating the programs on a comparative basis are three ranking functions and a policy matrix listing important attributes of the programs and the technologies and activities with which they are concerned and include the traditional net present value measure which computes the present worth of petroleum savings less the present worth of costs. This is modified by dividing by the present value of DOE funding to obtain a net present value per program dollar, which is the second ranking function. The third ranking function is broader in that it takes external impacts into account and is known as the comprehensive ranking function. Procedures are described for making computations of the ranking functions and the attributes that require computation. Computations are made for the electric vehicle, Stirling engine, gas turbine, and MPG mileage guide program. (MCW)

  11. Final report on DSA methods for monitoring alumina in aluminum reduction cells with cermet anodes

    NASA Astrophysics Data System (ADS)

    Windisch, C. F., Jr.

    1992-04-01

    The Sensors Development Program was conducted at the Pacific Northwest Laboratory (PNL) for the US Department of Energy, Office of Industrial Processes. The work was performed in conjunction with the Inert Electrodes Program at PNL. The objective of the Sensors Development Program in FY 1990 through FY 1992 was to determine whether methods based on digital signal analysis (DSA) could be used to measure alumina concentration in aluminum reduction cells. Specifically, this work was performed to determine whether useful correlations exist between alumina concentration and various DSA-derived quantification parameters, calculated for current and voltage signals from laboratory and field aluminum reduction cells. If appropriate correlations could be found, then the quantification parameters might be used to monitor and, consequently, help control the alumina concentration in commercial reduction cells. The control of alumina concentration is especially important for cermet anodes, which have exhibited instability and excessive wear at alumina concentrations removed from saturation.

  12. Superelement methods in high temperature metal matrix composites. Final Report; M.S. Thesis, 1989

    NASA Technical Reports Server (NTRS)

    Trowbridge, Daniel

    1991-01-01

    A study into fiber fracture and debonding in metal matrix composites is conducted using the finite element method. The superelement finite element technique was used to model a metal matrix composite under various loading condition and with varying degrees of fiber debonding. The use of superelement saved many man hours by allowing for alteration of only the primary superelement to manipulate partial bonding for the entire model. The composite's material properties were calculated and the effects of fiber debonding on these properties were noted. The internal stress state of the composite while under various loads was also studied. Special interest was devoted to the change in stress state as a result of increasing fiber debonding.

  13. Research on turbine flowfield analysis methods. Final report, 1 April 1983-30 November 1984

    SciTech Connect

    Rae, W.J.

    1985-01-01

    This report contains a description of conformal-mapping procedures that can be used to generate computational grids for turbomachinery flowfield calculations, and to determine the incompressible potential flow on such a grid. The mapping procedures represent an extension of the Ives transformation to blade rows having a high solidity. The flowfield solution takes advantage of the fact that one of the mapping steps takes the blade row into a unit circle; by writing down the classical source/sink/vortex solution in this circle, it is possible to find the incompressible potential flow in the original cascade. This solution is of interest in its own right, and provides a useful initial condition for iterative or time-marching calculational method.

  14. Linear and nonlinear dynamic analysis by boundary element method. Ph.D. Thesis, 1986 Final Report

    NASA Technical Reports Server (NTRS)

    Ahmad, Shahid

    1991-01-01

    An advanced implementation of the direct boundary element method (BEM) applicable to free-vibration, periodic (steady-state) vibration and linear and nonlinear transient dynamic problems involving two and three-dimensional isotropic solids of arbitrary shape is presented. Interior, exterior, and half-space problems can all be solved by the present formulation. For the free-vibration analysis, a new real variable BEM formulation is presented which solves the free-vibration problem in the form of algebraic equations (formed from the static kernels) and needs only surface discretization. In the area of time-domain transient analysis, the BEM is well suited because it gives an implicit formulation. Although the integral formulations are elegant, because of the complexity of the formulation it has never been implemented in exact form. In the present work, linear and nonlinear time domain transient analysis for three-dimensional solids has been implemented in a general and complete manner. The formulation and implementation of the nonlinear, transient, dynamic analysis presented here is the first ever in the field of boundary element analysis. Almost all the existing formulation of BEM in dynamics use the constant variation of the variables in space and time which is very unrealistic for engineering problems and, in some cases, it leads to unacceptably inaccurate results. In the present work, linear and quadratic isoparametric boundary elements are used for discretization of geometry and functional variations in space. In addition, higher order variations in time are used. These methods of analysis are applicable to piecewise-homogeneous materials, such that not only problems of the layered media and the soil-structure interaction can be analyzed but also a large problem can be solved by the usual sub-structuring technique. The analyses have been incorporated in a versatile, general-purpose computer program. Some numerical problems are solved and, through comparisons

  15. "Magic" Ionization Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Trimpin, Sarah

    2016-01-01

    The systematic study of the temperature and pressure dependence of matrix-assisted ionization (MAI) led us to the discovery of the seemingly impossible, initially explained by some reviewers as either sleight of hand or the misinterpretation by an overzealous young scientist of results reported many years before and having little utility. The "magic" that we were attempting to report was that with matrix assistance, molecules, at least as large as bovine serum albumin (66 kDa), are lifted into the gas phase as multiply charged ions simply by exposure of the matrix:analyte sample to the vacuum of a mass spectrometer. Applied heat, a laser, or voltages are not necessary to achieve charge states and ion abundances only previously observed with electrospray ionization (ESI). The fundamentals of how solid phase volatile or nonvolatile compounds are converted to gas-phase ions without added energy currently involves speculation providing a great opportunity to rethink mechanistic understanding of ionization processes used in mass spectrometry. Improved understanding of the mechanism(s) of these processes and their connection to ESI and matrix-assisted laser desorption/ionization may provide opportunities to further develop new ionization strategies for traditional and yet unforeseen applications of mass spectrometry. This Critical Insights article covers developments leading to the discovery of a seemingly magic ionization process that is simple to use, fast, sensitive, robust, and can be directly applied to surface characterization using portable or high performance mass spectrometers.

  16. "Magic" Ionization Mass Spectrometry.

    PubMed

    Trimpin, Sarah

    2016-01-01

    The systematic study of the temperature and pressure dependence of matrix-assisted ionization (MAI) led us to the discovery of the seemingly impossible, initially explained by some reviewers as either sleight of hand or the misinterpretation by an overzealous young scientist of results reported many years before and having little utility. The “magic” that we were attempting to report was that with matrix assistance, molecules, at least as large as bovine serum albumin (66 kDa), are lifted into the gas phase as multiply charged ions simply by exposure of the matrix:analyte sample to the vacuum of a mass spectrometer. Applied heat, a laser, or voltages are not necessary to achieve charge states and ion abundances only previously observed with electrospray ionization (ESI). The fundamentals of how solid phase volatile or nonvolatile compounds are converted to gas-phase ions without added energy currently involves speculation providing a great opportunity to rethink mechanistic understanding of ionization processes used in mass spectrometry. Improved understanding of the mechanism(s) of these processes and their connection to ESI and matrix-assisted laser desorption/ionization may provide opportunities to further develop new ionization strategies for traditional and yet unforeseen applications of mass spectrometry. This Critical Insights article covers developments leading to the discovery of a seemingly magic ionization process that is simple to use, fast, sensitive, robust, and can be directly applied to surface characterization using portable or high performance mass spectrometers. PMID:26486514

  17. Alkali metal ionization detector

    DOEpatents

    Bauerle, James E.; Reed, William H.; Berkey, Edgar

    1978-01-01

    Variations in the conventional filament and collector electrodes of an alkali metal ionization detector, including the substitution of helical electrode configurations for either the conventional wire filament or flat plate collector; or, the substitution of a plurality of discrete filament electrodes providing an in situ capability for transferring from an operationally defective filament electrode to a previously unused filament electrode without removing the alkali metal ionization detector from the monitored environment. In particular, the helical collector arrangement which is coaxially disposed about the filament electrode, i.e. the thermal ionizer, provides an improved collection of positive ions developed by the filament electrode. The helical filament design, on the other hand, provides the advantage of an increased surface area for ionization of alkali metal-bearing species in a monitored gas environment as well as providing a relatively strong electric field for collecting the ions at the collector electrode about which the helical filament electrode is coaxially positioned. Alternatively, both the filament and collector electrodes can be helical. Furthermore, the operation of the conventional alkali metal ionization detector as a leak detector can be simplified as to cost and complexity, by operating the detector at a reduced collector potential while maintaining the sensitivity of the alkali metal ionization detector adequate for the relatively low concentration of alkali vapor and aerosol typically encountered in leak detection applications.

  18. COMPARISON OF INAA AND RNAA METHODS WITH THERMAL-IONIZATION MASS SPECTROMETRY FOR IRIDIUM DETERMINATIONS IN ATMOSPHERIC TRACER STUDIES. (R825247)

    EPA Science Inventory

    The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

  19. Development of improved methods for locating large areas of bypassed oil in Louisiana. Final report

    SciTech Connect

    Bourgoyne, A.T. Jr.; Kimbrell, C.

    1994-07-01

    The primary objective of the project was to develop a predictive method for locating Pockets of bypassed mobile oil and estimating the volume of this resource. A secondary objective of the project was to transfer the learned technology to small independent operators who drill a majority of the domestic wells but lack access to a research staff. Another objective was to develop a format for compiling data on Louisiana reservoirs in a form that can be used by government and industry to evaluate the resource and plan future activities. The format developed will be demonstrated using data compiled in the bypassed oil study for selected reservoirs. The project was being funded over a three-year period and was jointly funded by the DOE and the state of Louisiana. The objectives of the project were accomplished using an interdisciplinary approach which included the disciplines of engineering, geology, and computer science. The work was organized into the following major tasks: Selection of reservoirs for study of bypassed oil potential; development of improved reservoir simulator for bypassed oil prospecting; an interdisciplinary reservoir characterization study of Louisiana reservoirs; active modelling of bypassed oil for three Louisiana reservoirs; and technology transfer activities.

  20. Development of on-farm oil recovery and processing methods: Final report

    SciTech Connect

    Goodrum, J.W.; Kilgo, M.B.

    1987-09-02

    Using supercritical carbon dioxide (SC-CO2), peanut oil was extracted from ground peanuts at pressures of 2000 to 10,000 psi and temperatures of 25-120/degree/ C. Above 6000 psi, increasing the temperature to the maximum possible without heavily charring the peanuts (120/degree/C) significantly increased the initial extraction rate. Increasing the pressure at constant temperature increased the rate. At higher temperatures (75/degree/ C and above) roasting began to occur, however, this was not detrimental to the extraction rate or overall oil recovery. Decreasing the particle size increases the overall yield per batch of peanuts as seen in both the half factorial and particle size experiments. Increasing the moisture increases the amount of volatiles lost. The flow rate does not affect the solubility, percent oil recovered or volatiles lost for flow rates of 40 to 60 liters CO2/minute at STP. Recovery of peanut and rapeseed oil with a combined process of partial recovery in a screw press plus extraction of the remaining oil with SC-CO2 is technically a viable alternative to other oil recovery methods. Oil recoveries of 95% (peanuts) and 75% (rapeseed) have been demonstrated. The initial extraction rate for rapeseed was consistently lower than the rate for peanuts at the same extraction temperature and pressure. No differences in SC-CO2 extraction rates or yields were found between Dwarf Essex and Cascade varieties of rapeseed. 8 refs., 17 figs., 5 tabs.

  1. Development of recommended test method for toxicological assessment of inhaled combustion products. Final report

    SciTech Connect

    Birky, M.M.; Paabo, M.; Levin, B.C.; Womble, S.E.; Malek, D.

    1980-09-01

    The objective of the project supported by PRC was to develop a test method for measuring the toxicity of combustion products from polymeric materials including cellular plastics. The development of such a test procedure was considered an essential first step to determine the hazard to life when cellular plastics are involved in fire. As result of this work, a test procedure was developed. It consists of 3 major elements; (1) combustion system, (2) chemical analysis system and (3) animal exposure system. Two biological endpoints obtained from the exposure are: (1) incapacitation in 30 minute exposure period, and (2) lethality in 30 minutes plus 14 days post exposure. The test apparatus has been evaluated to determine mixing rates and loss of reactive chemicals in the exposure chamber. In addition, a statistical evaluation of the experimental results demonstrated that order of incapacitation was independent of animal location. Evaluation of a limited number of different materials that produce different toxicological syndromes has demonstrated the utility of all 3 endpoints. Two natural polymers (wood and wool) and 2 synthetic materials (modacrylic and PTFE) have been studied in detail. In addition, preliminary data have been obtained on a flexible polyurethane foam (CM-21).

  2. Validation of emission test method for PCDs and PCDFs: Work assignment No. 23. Final report

    SciTech Connect

    Coates, J.T.

    1990-03-01

    The precision and accuracy of the Modified Method Five (MM5) sampling and analysis scheme for polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/PCDF) in municipal waste combustor stack gas have been determined. This was accomplished using a dynamic spiking system designed to continuously deliver stable isotopic PCDD/PCDF congeners into the MM5 sampling train upstream of the particulate filter during sampling of incinerator stack gas. Field validation tests to measure the recovery of statically and dynamically spiked PCDD/PCDF during stack gas sampling indicated that the resin effectively retained the static spike during operating conditions. Dynamic spike recoveries were inadequate, partially due to the use of dichloromethane as the extraction solvent. Toluene was subsequently shown to be more appropriate than dichloromethane for obtaining enhanced recoveries of PCDD/PCDF. The overall sampling and analysis scheme as recommended in the report was estimated as at better than 80% for the accuracy and as at + or - 35% for the precision.

  3. Intercomparison of methods for the measurement of carbonaceous aerosol species. Final report

    SciTech Connect

    Appel, B.R.; Cheng, W.; Tokiwa, Y.; Salaymeh, F.; Povard, V.

    1987-01-01

    The principal goal of the study, as part of the Carbonaceous Species Methods Comparison Study, was to perform field trials at Citrus College, Glendora, CA, in August 1986 with a sampler intended to minimize positive and negative artifacts for sampling particulate carbon. In addition, organic and elemental carbon in atmospheric and laboratory-generated samples were analyzed to permit intermethod comparisons. The particulate carbon sampler consisted of a cyclone, parallel-plate diffusion denuder packed with coarse, activated alumina, and a quartz-fiber filter followed by a fluidized bed of activated alumina. The sampler failed to perform effectively in atmospheric trials; alumina showed little activity in decreasing the positive error in filter carbon sampling due to sorption of gas-phase carbonaceous material. The measurement of organic (Co) and elemental carbon (Ce) employed an optical absorption technique for Ce and a coulometer for total C (Ct). Organic carbon was then obtained by difference between Ct and Ce. In addition, organic and elemental carbon in atmospheric and laboratory-generated samples were analyzed to permit intermethod comparisons.

  4. Dispersion measurement as a method of quantifying geologic characterization and defining reservoir heterogeneity. Final report

    SciTech Connect

    Menzie, D.E.

    1995-05-01

    The main objective of this research project is to investigate dispersion as a method of quantifying geological characterization and defining reservoir heterogeneity in order to enhance crude oil recovery. The dispersion of flow of a reservoir rock (dispersion coefficient and dispersivity) was identified as one of the physical properties of a reservoir rock by measuring the mixing of two miscible fluids, one displacing the other in a porous medium. A rock was 100% saturated with a resident fluid and displaced by a miscible fluid of equal viscosity and equal density. Some specific experiments were performed with unequal densities. Produced fluid was analyzed by refractometer, nuclear reaction, electrical conductivity and X-ray scan. Several physical and flow characteristics were measured on the sand rock sample in order to establish correlations with the measured dispersion property. Absolute permeability, effective porosity, relative permeability, capillary pressure, the heterogeneity factor and electrical conductivity were used to better understand the flow system. Linear, transverse, 2-D and 3-D dispersions were measured and used to characterize the rock heterogeneity of the flow system. A new system of measuring dispersion was developed using a gas displacing gas system in a porous medium. An attempt was also made to determine the dispersion property of an actual reservoir from present day well log data on a producing well. 275 refs., 102 figs., 17 tabs.

  5. Methods for reducing volatile organic content in fabric waterproof coatings. Final report, May--November 1993

    SciTech Connect

    Keohan, F.L.; Lazaro, E.

    1994-03-01

    Fabrics for rainwear and outdoor equipment traditionally have been rendered waterproof by coating with solvent-borne rubber solutions, solvent-borne polyurethanes and vinyl plastisols. Regulatory pressure for environmental protection and worker safety has become a potent driving force in eliminating volatile organic solvents and toxic additives from commercial coating products. A variety of low-solvent coating technologies are being introduced to replace the traditional solvent-based products. These include high solids formulation, solventless UV and electron beam curing systems, powder coatings and supercritical, CO{sub 2}-reduced paints. The benefits and limitations of these coating technologies were compared with respect to their applicability to fabric waterproofing. In addition, a novel acrylated surfactant was synthesized and employed in the formulation of UV-curing waterborne coatings for textile waterproofing. The application methods and cure characteristics of the solvent-free formulations are described. Physical properties of cured coating films including tensile strength, percent elongation, water absorption, water drop contact angle, and adhesion to common fabrics were measured and compared to those obtained using a commercial waterborne waterproofing system. One formulation produced cured films having low water absorption, tenacious adhesion to polyester fabric and surface hydrophobicity properties approaching those of polyethylene.

  6. Electron-impact ionization of Se2+ and Se3+

    NASA Astrophysics Data System (ADS)

    Pindzola, M. S.; Loch, S. D.

    2016-06-01

    Electron-impact ionization cross sections for Se2+ and Se3+ are calculated using a semi-relativistic configuration-average distorted-wave (CADW) method. Good agreement between the CADW calculations and recent experimental measurements are found for the single ionization of Se2+ from threshold to 500 eV and for the double ionization of Se2+ from threshold to 225 eV. Good agreement between the CADW calculations and recent experimental measurements are also found for the single ionization of Se3+ from threshold to 200 eV and for the double ionization of Se3+ near the peak of the cross section at 350 eV. Disagreements at other incident electron energies may be due to the complexity of the ionization pathways for low charged Se atomic ions, the various theoretical approximations, and the difficulty in measuring relatively small double ionization events.

  7. Final Technical Report for "Feature Extraction, Characterization, and Visualization for Protein Interaction via Geometric and Topological Methods"

    SciTech Connect

    Wang, Yusu

    2013-03-25

    Shape analysis plays an important role in many applications. In particular, in molecular biology, analyzing molecular shapes is essential to the fundamental problem of understanding how molecules interact. This project aims at developing efficient and effective algorithms to characterize and analyze molecular structures using geometric and topological methods. Two main components of this project are (1) developing novel molecular shape descriptors; and (2) identifying and representing meaningful features based on those descriptors. The project also produces accompanying (visualization) software. Results from this project (09/2006-10/2009) include the following publications. We have also set up web-servers for the software developed in this period, so that our new methods are accessible to a broader scientific community. The web sites are given below as well. In this final technical report, we first list publications and software resulted from this project. We then briefly explain the research conducted and main accomplishments during the period of this project.

  8. Final-State Projection Method in Charge-Transfer Multiplet Calculations: An Analysis of Ti L-Edge Absorption Spectra.

    PubMed

    Kroll, Thomas; Solomon, Edward I; de Groot, Frank M F

    2015-10-29

    A projection method to determine the final-state configuration character of all peaks in a charge transfer multiplet calculation of a 2p X-ray absorption spectrum is presented using a d(0) system as an example. The projection method is used to identify the most important influences on spectral shape and to map out the configuration weights. The spectral shape of a 2p X-ray absorption or L2,3-edge spectrum is largely determined by the ratio of the 2p core-hole interactions relative to the 2p3d atomic multiplet interaction. This leads to a nontrivial spectral assignment, which makes a detailed theoretical description of experimental spectra valuable for the analysis of bonding. PMID:26226507

  9. New methods and chemicals to control regrowth in trees. Final report

    SciTech Connect

    Domir, S.C.

    1982-09-01

    A study was made of new methods and chemicals for controlling growth in trees. As a result of this research program, a portable, air-powered injection system was developed, numerous growth retardants were tested in both the greenhouse and the field, and information was gathered on the transport and metabolic fate of injected chemicals. Using young, containerized seedlings in the greenhouse, numerous chemicals were screened for their potential as growth retardants. The most consistently effective chemicals tested over a wide range of tree species were maleic hydrazide (Slo Gro, MH) and dikegulac (Atrinal). At appropriate concentrations, these chemicals controlled sprout regrowth in most species without unacceptable phytotoxicity. Using the air-powered, trunk injection system, field tests were conducted on 14 species in 12 states and 17 cities using MH and Atrinal. Both chemicals were successful in controlling growth of most species for one year. In several instances regrowth was controlled for two or more growing seasons. Investigations on the various factors that influence variability to chemical treatment indicate that environmental factors such as moisture stress, air pollution and deicing salts do not decrease the effectiveness of MH treatment and may, on occasion, enhance its growth control capabilities. Plant factors such as canopy size and developmental state at injection time also play an important role in determining the ultimate effectiveness of chemical treatment. Laboratory studies on transport and metabolism of MH show that the chemical is widely distributed throughout the plant over a 30 day period. Although most of the chemical is extractable, significant amounts were present in the bound form. MH may or may not be metabolized, depending on the species.

  10. General method to unravel ancient population structures through surnames, final validation on Italian data.

    PubMed

    Boattini, Alessio; Lisa, Antonella; Fiorani, Ornella; Zei, Gianna; Pettener, Davide; Manni, Franz

    2012-06-01

    We analyze the geographic location of 77,451 different Italian surnames (17,579,891 individuals) obtained from the lists of telephone subscribers of the year 1993. By using a specific neural network analysis (Self-Organizing Maps, SOMs), we automatically identify the geographic origin of 49,117 different surnames. To validate the methodology, we compare the results to a study, previously conducted, on the same database, with accurate supervised methods. By comparing the results, we find an overlap of 97%, meaning that the SOMs methodology is highly reliable and well traces back the geographic origin of surnames at the time of their introduction (Late Middle Ages/Renaissance in Italy). SOMs results enables one to distinguish monophyletic surnames from polyphyletic ones, that is surnames having had a single geographic and historic origin from those that started to be in use, with an identical spelling, in different locations (respectively, 76.06% and 21.05% of the total). As we are interested in geographic origins, polyphyletic surnames are excluded from further analyses. By comparing the present location of each monophyletic surname to its inferred geographic origin in late Middle Ages/Renaissance, we measure the extent of the migrations having occurred in Italy since that time. We find that the percentage of individuals presently living in the very area where their surname started to be in use centuries ago is extremely variable (ranging from 22.77% to 77.86% according to the province), thus meaning that self-assessed regional identities seldom correspond to the "autochthony" they imply. For example the upper part of the Thyrennian coast (Northern Latium, Tuscany) has a strong identity but few "autochthonous" inhabitants (∼28%) having been a passageway from the North to the South of Italy. PMID:23020096

  11. Methods development for measuring and classifying flammability/combustibility of refrigerants. Final report

    SciTech Connect

    Heinonen, E.W.; Tapscott, R.E.; Crawford, F.R.

    1994-12-01

    Because of concerns for the effect that chlorofluorocarbon (CFC) fluids currently in use as refrigerants have on the environment, the refrigeration industry is considering the use of natural refrigerants, many of which are potentially flammable. In some cases, these flammable fluids may result in the least environmental damage when considering ozone depletion, global warming, efficiency, and photochemical reactivity. Many potentially flammable fluids have been proven to be effective when used either by themselves or as a part of a binary or ternary mixture. However, despite favorable initial test results, these fluids may not be acceptable to the general public if questions of safety cannot be adequately addressed. Significant research is being conducted to investigate the flammability of these materials. The purpose of this project is to experimentally determine the impact and variability of eleven different parameters which may affect flammability and/or combustibility of refrigerants and refrigerant blends, as a function of composition and test conditions, and to develop a better understanding of methods and conditions to measure the flammability of refrigerants. The refrigerants used in this study are being considered as new refrigerants and reviewed published data on these materials is scarce. The data contained herein should not be considered complete and should be used only to make relative comparisons of the impacts of the test parameters, not to represent the flammability characteristics of the materials. This report documents Task 3 of the test program. During Task 1, technical literature was thoroughly reviewed and a database of available documents was constructed. During Task 2, the test plan for this task was written. The goals of Task 3 are to investigate the flammability characteristics of selected blends of refrigerants R32, R134a, and R125 using an existing explosion sphere and a newly-constructed ASTM E681 apparatus.

  12. Measurement of the Top Quark Mass in Dilepton Final States with the Neutrino Weighting Method

    SciTech Connect

    Ilchenko, Yuriy

    2012-12-15

    The top quark is the heaviest fundamental particle observed to date. The mass of the top quark is a free parameter in the Standard Model (SM). A precise measurement of its mass is particularly important as it sets an indirect constraint on the mass of the Higgs boson. It is also a useful constraint on contributions from physics beyond the SM and may play a fundamental role in the electroweak symmetry breaking mechanism. I present a measurement of the top quark mass in the dilepton channel using the Neutrino Weighting Method. The data sample corresponds to an integrated luminosity of 4.3 fb-1 of p$\\bar{p}$ collisions at Tevatron with √s = 1.96 TeV, collected with the DØ detector. Kinematically under-constrained dilepton events are analyzed by integrating over neutrino rapidity. Weight distributions of t$\\bar{t}$ signal and background are produced as a function of the top quark mass for different top quark mass hypotheses. The measurement is performed by constructing templates from the moments of the weight distributions and input top quark mass, followed by a subsequent likelihood t to data. The dominant systematic uncertainties from jet energy calibration is reduced by using a correction from `+jets channel. To replicate the quark avor dependence of the jet response in data, jets in the simulated events are additionally corrected. The result is combined with our preceding measurement on 1 fb-1 and yields mt = 174.0± 2.4 (stat.) ±1.4 (syst.) GeV.

  13. Develop safe, low-cost method of manufacturing rechargeable, high conductivity lithium batteries. Final report

    SciTech Connect

    Allcock, H.R.

    1997-12-01

    The focus of much of this work is the rechargeable lithium battery, because of its high energy density, and the use of solid polymer electrolytes (SPE`s) for ease of fabrication and lightness of weight. The classical solid polymer electrolyte is based on the use of salts such as lithium triflate dissolved in poly(ethylene oxide) (PEO) or poly(propylene oxide). This specific polymer electrolyte has severe limitations. Poly(ethylene oxide) is a microcrystalline polymer at 25 C, and ion migration occurs only in the 20--30% of the material that is amorphous. Useable conductivities (10{sup {minus}5} S/cm) can be achieved only when the material is heated above 80 C. Two approaches to generate higher electrolyte conductivities at ambient temperatures are being developed. In the first, organic solvents are added to the polymer to plasticize it and dissolve the microcrystallites. This increases the conductivity but raises the possibility of fires if the battery casing ruptures during high charge or discharge conditions or when the device is punctured by impact. The alternative is to design new polymers that are good solid electrolyte media but which are completely amorphous and have low glass transition temperatures. Such a polymer is MEEP (poly[bis(methoxyethoxy)phosphazene]), first synthesized in the author`s laboratories. The main objective was to develop crosslinking methods for MEEP which could be used on a mass production scale to produce thin film rechargeable lithium batteries. A further objective was to assemble working energy storage devices to investigate the feasibility that this system could be developed commercially.

  14. Development and validation of an analytical method for determination of 3-chloropropane-1,2-diol in rat blood and urine by gas chromatography-mass spectrometry in negative chemical ionization mode.

    PubMed

    Berger-Preiss, Edith; Gerling, Susanne; Apel, Elisabeth; Lampen, Alfonso; Creutzenberg, Otto

    2010-09-01

    We have developed a highly selective and sensitive method using gas chromatography-mass spectrometry with negative chemical ionization for measuring 3-chloropropane-1,2-diol (3-MCPD) in rat blood and urine. Samples were adsorbed on silica gel, extracted with ethyl acetate, and derivatized by chemical derivatization with heptafluorobutyric acid anhydride. For quantification, matrix-based calibration curves and 3-MCPD-d (5), as an isotope-labeled internal standard, were used. The relative recoveries of 3-MCPD were between 80 and 110% in most cases and the relative standard deviations were typically less than 10%, with some exceptions. The limit of quantification of the method was found to be about 2 ng/mL. In conclusion, a valuable, robust, and sensitive method for detection of 3-MCPD is now available for biokinetics studies. PMID:20640896

  15. An innovative method based on quick, easy, cheap, effective, rugged, and safe extraction coupled to desorption electrospray ionization-high resolution mass spectrometry for screening the presence of paralytic shellfish toxins in clams.

    PubMed

    Mattarozzi, Monica; Bianchi, Federica; Milioli, Marco; Cavazza, Antonella; Careri, Maria

    2016-01-15

    The capabilities of desorption electrospray ionization-high resolution mass spectrometry (DESI-HRMS) were tested for screening the presence of some paralytic shellfish toxins in clams. A quick, easy, cheap, effective, rugged, and safe (QuEChERS) approach is proposed for sample clean-up. QuEChERS extraction was optimized by using a full factorial design followed by the multicriteria method of the desirability functions. Quantitation limits in the microgram per kilogram range proved reliability of the method for the detection of the investigated toxins in accordance to the rules laid down by European legislation. The optimized QuEChERS-DESI-HRMS based-method allowed for a rapid reliable screening of the investigated compounds at levels of interest, thus being useful for high-throughput analyses. PMID:26592627

  16. Ionization coefficients in gas mixtures

    NASA Astrophysics Data System (ADS)

    Marić, D.; Šašić, O.; Jovanović, J.; Radmilović-Rađenović, M.; Petrović, Z. Lj.

    2007-03-01

    We have tested the application of the common E/N ( E—electric field, N—gas number density) or Wieland approximation [Van Brunt, R.J., 1987. Common parametrizations of electron transport, collision cross section, and dielectric strength data for binary gas mixtures. J. Appl. Phys. 61 (5), 1773-1787.] and the common mean energy (CME) combination of the data for pure gases to obtain ionization coefficients for mixtures. Test calculations were made for Ar-CH4, Ar-N2, He-Xe and CH4-N2 mixtures. Standard combination procedure gives poor results in general, due to the fact that the electron energy distribution is considerably different in mixtures and in individual gases at the same values of E/N. The CME method may be used for mixtures of gases with ionization coefficients that do not differ by more than two orders of magnitude which is better than any other technique that was proposed [Marić, D., Radmilović-Rađenović, M., Petrović, Z.Lj., 2005. On parametrization and mixture laws for electron ionization coefficients. Eur. Phys. J. D 35, 313-321.].

  17. Nanotip Ambient Ionization Mass Spectrometry.

    PubMed

    Zhou, Zhenpeng; Lee, Jae Kyoo; Kim, Samuel C; Zare, Richard N

    2016-05-17

    A method called nanotip ambient ionization mass spectrometry (NAIMS) is described, which applies high voltage between a tungsten nanotip and a metal plate to generate a plasma in which ionized analytes on the surface of the metal plate are directed to the inlet and analyzed by a mass spectrometer. The dependence of signal intensity is investigated as a function of the tip-to-plate distance, the tip size, the voltage applied at the tip, and the current. These parameters are separately optimized to achieve sensitivity or high spatial resolution. A partially observable Markov decision process is used to achieve a stabilized plasma as well as high ionization efficiency. As a proof of concept, the NAIMS technique has been applied to phenanthrene and caffeine samples for which the limits of detection were determined to be 0.14 fmol for phenanthrene and 4 amol for caffeine and to a printed caffeine pattern for which a spatial resolution of 8 ± 2 μm, and the best resolution of 5 μm, was demonstrated. The limitations of NAIMS are also discussed. PMID:27087600

  18. A validation of a simple model for the calculation of the ionization energies in X-ray laser-cluster interactions

    SciTech Connect

    White, Jeff; Ackad, Edward

    2015-02-15

    The outer-ionization of an electron from a cluster is an unambiguous quantity, while the inner-ionization threshold is not, resulting in different microscopic quantum-classical hybrid models used in laser-cluster interactions. A simple local ionization threshold model for the change in the ionization energy is proposed and examined, for atoms and ions, at distances in between the initial configuration of the cluster to well into the cluster's disintegration. This model is compared with a full Hartree-Fock energy calculation which accounts for the electron correlation effects using the coupled cluster method with single and double excitations with perturbative triples (CCSD(T)). Good agreement is found between the two lending a strong theoretical support to works which rely on such models for the final and transient properties of the laser-cluster interaction.

  19. Practical method for determination of air kerma by use of an ionization chamber toward construction of a secondary X-ray field to be used in clinical examination rooms.

    PubMed

    Maehata, Itsumi; Hayashi, Hiroaki; Kimoto, Natsumi; Takegami, Kazuki; Okino, Hiroki; Kanazawa, Yuki; Tominaga, Masahide

    2016-07-01

    We propose a new practical method for the construction of an accurate secondary X-ray field using medical diagnostic X-ray equipment. For accurate measurement of the air kerma of an X-ray field, it is important to reduce and evaluate the contamination rate of scattered X-rays. To determine the rate quantitatively, we performed the following studies. First, we developed a shield box in which an ionization chamber could be set at an inner of the box to prevent detection of the X-rays scattered from the air. In addition, we made collimator plates which were placed near the X-ray source for estimation of the contamination rate by scattered X-rays from the movable diaphragm which is a component of the X-ray equipment. Then, we measured the exposure dose while changing the collimator plates, which had diameters of 25-90 mm(ϕ). The ideal value of the exposure dose was derived mathematically by extrapolation to 0 mm(ϕ). Tube voltages ranged from 40 to 130 kV. Under these irradiation conditions, we analyzed the contamination rate by the scattered X-rays. We found that the contamination rates were less than 1.7 and 2.3 %, caused by air and the movable diaphragm, respectively. The extrapolated value of the exposure dose has been determined to have an uncertainty of 0.7 %. The ionization chamber used in this study was calibrated with an accuracy of 5 %. Using this kind of ionization chamber, we can construct a secondary X-ray field with an uncertainty of 5 %. PMID:26994011

  20. A qualitative and quantitative laser-based computer-aided flow visualization method. M.S. Thesis, 1992 Final Report

    NASA Technical Reports Server (NTRS)

    Canacci, Victor A.; Braun, M. Jack

    1994-01-01

    The experimental approach presented here offers a nonintrusive, qualitative and quantitative evaluation of full field flow patterns applicable in various geometries in a variety of fluids. This Full Flow Field Tracking (FFFT) Particle Image Velocimetry (PIV) technique, by means of particle tracers illuminated by a laser light sheet, offers an alternative to Laser Doppler Velocimetry (LDV), and intrusive systems such as Hot Wire/Film Anemometry. The method makes obtainable the flow patterns, and allows quantitative determination of the velocities, accelerations, and mass flows of an entire flow field. The method uses a computer based digitizing system attached through an imaging board to a low luminosity camera. A customized optical train allows the system to become a long distance microscope (LDM), allowing magnifications of areas of interest ranging up to 100 times. Presented in addition to the method itself, are studies in which the flow patterns and velocities were observed and evaluated in three distinct geometries, with three different working fluids. The first study involved pressure and flow analysis of a brush seal in oil. The next application involved studying the velocity and flow patterns in a cowl lip cooling passage of an air breathing aircraft engine using water as the working fluid. Finally, the method was extended to a study in air to examine the flows in a staggered pin arrangement located on one side of a branched duct.

  1. Atmospheric Ionization Measurements

    NASA Astrophysics Data System (ADS)

    Slack, Thomas; Mayes, Riley

    2015-04-01

    The measurement of atmospheric ionization is a largely unexplored science that potentially holds the key to better understanding many different geophysical phenomena through this new and valuable source of data. Through the LaACES program, which is funded by NASA through the Louisiana Space Consortium, students at Loyola University New Orleans have pursued the goal of measuring high altitude ionization for nearly three years, and were the first to successfully collect ionization data at altitudes over 30,000 feet using a scientific weather balloon flown from the NASA Columbia Scientific Ballooning Facility in Palestine, TX. In order to measure atmospheric ionization, the science team uses a lightweight and highly customized sensor known as a Gerdien condenser. Among other branches of science the data is already being used for, such as the study of aerosol pollution levels in the atmosphere, the data may also be useful in meteorology and seismology. Ionization data might provide another variable with which to predict weather or seismic activity more accurately and further in advance. Thomas Slack and Riley Mayes have served as project managers for the experiment, and have extensive knowledge of the experiment from the ground up. LaSPACE Louisiana Space Consortium.

  2. Fabrication of the prototype 201.25 mhz cavity for a muon ionization cooling experiment

    SciTech Connect

    Rimmer, R.A.; Manning, S.; Manus, R.; Phillips, L.; Stirbet, M.; Worland, K.; Wu, G.; Li, D.; MacGill, R.; Staples, J.; Virostek, S.; Zisman, M.S.; Taminger, K.; Hafley, R.; Martin, R.; Summers, D.; Reep, M.

    2005-05-20

    We describe the fabrication and assembly of the first prototype 201. 25 MHz copper cavity for the muon ionization cooling experiment (MICE). This cavity was developed by the US MUCOOL collaboration and will be tested in the new MUCOOL Test Area at Fermilab. We outline the component and subassembly fabrication steps and the various metal forming and joining methods used to produce the final cavity shape. These include spinning, brazing, TIG welding, electron beam welding, electron beam annealing and deep drawing. Some of the methods developed for this cavity are novel and offer significant cost savings over conventional methods.

  3. Fabrication of the Prototype 201.25 MHz Cavity for a Muon Ionization Cooling Experiment

    SciTech Connect

    R.A. Rimmer; S. Manning; R. Manus; L. Phillips; M. Stirbet; K. Worland; G. Wu; D. Li; R. MacGill; J. Staples; S. Virostek; M. Zisman; K. Taminger; R. Hafley; R. Martin; D. Summers; M. Reep

    2005-05-01

    We describe the fabrication and assembly of the first prototype 201.25 MHz copper cavity for the muon ionization cooling experiment (MICE). This cavity was developed by the US MUCOOL collaboration and will be tested in the new MUCOOL Test Area at Fermilab. We outline the component and subassembly fabrication steps and the various metal forming and joining methods used to produce the final cavity shape. These include spinning, brazing, TIG welding, electron beam welding, electron beam annealing and deep drawing. Some of the methods developed for this cavity are novel and offer significant cost savings over conventional construction methods.

  4. Whole blood versus serum ionized calcium concentrations in dialysis patients

    PubMed Central

    Kang, Seok Hui; Cho, Kyu Hyang; Park, Jong Won; Yoon, Kyung Woo

    2014-01-01

    Background/Aims The aim of this study is to measure the difference of ionized calcium between heparinized whole blood and serum. Methods We recruited 107 maintenance hemodialysis (HD) patients from our hospital HD unit. The clinical and laboratory data included ionized calcium in serum and in whole blood (reference, 4.07 to 5.17 mg/dL). Results The level of ionized calcium in serum was higher than that in whole blood (p < 0.001). Bland-Altman analysis showed that difference for ionized calcium was 0.5027. For the difference, the nonstandardized β was -0.4389 (p < 0.001) and the intercept was 2.2418 (p < 0.001). There was a significant difference in the distribution of categories of ionized calcium level between two methods (κ, 0.279; p < 0.001). Conclusions This study demonstrates that whole blood ionized calcium is underestimated compared with serum ionized calcium. Positive difference increases as whole blood ionized calcium decreases. Therefore, significant hypocalcemia in whole blood ionized calcium should be verified by serum ionized calcium. PMID:24648806

  5. A novel ultrasound-assisted back extraction reverse micelles method coupled with gas chromatography-flame ionization detection for determination of aldehydes in heated edibles oils.

    PubMed

    Ramezani, Zahra; Mirzajani, Roya; Kardani, Fatemeh

    2015-12-01

    A novel ultrasound-assisted back extraction reverse micelles coupled with gas chromatography-flame ionization detection has been developed for the extraction and determination of some short chain aldehydes in different heated edible oil samples. After the homogenization of the oil samples with Triton X-100, 200 μL of methanol was added to facilitate the phase separation. The aqueous micelle phase has been separated by centrifugation, then it was treated with a mixture of H2O: CHCl3 and ultrasonic vibration, were used to effectively back-extraction of the analytes into the chloroform phase. The sedimented organic phase was obtained after centrifugation, withdrawn into the microsyringe and directly injected into the GC-FID system. The calibration graphs were linear in the range 0.05-20 mg L(-1). The limits of detection were in the range of 0.02-0.15 mg L(-1). This procedure was successfully applied for determination of propanal, butanal, hexanal and heptanal in real heated oil samples. PMID:26041160

  6. Multiphoton Microwave Ionization of Rydberg Atoms

    NASA Astrophysics Data System (ADS)

    Gurian, Joshua Houston

    This thesis describes a series of multiphoton microwave experiments on Rydberg atoms when the microwave frequency is much greater than the classical Kepler frequency of the excited atoms. A new kHz pulse repetition frequency dye laser system was constructed for Rydberg lithium excitation with a linewidth as narrow as 3 GHz. This new laser system is used for first experiments of multiphoton microwave ionization of Rydberg lithium approaching the photoionization limit using 17 and 36 GHz microwave pulses. A multi-channel quantum defect model is presented that well describes the experimental results, indicating that these results are due to the coherent coupling of many atomic levels both above and below the classical ionization limit. Finally, preliminary results of measuring the final-state distributions of high lying Rydberg states after 17 GHz microwave pulses are presented.

  7. Ionization Suppression and Recovery in Direct Biofluid Analysis Using Paper Spray Mass Spectrometry.

    PubMed

    Vega, Carolina; Spence, Corina; Zhang, Chengsen; Bills, Brandon J; Manicke, Nicholas E

    2016-04-01

    Paper spray mass spectrometry is a method for the direct analysis of biofluid samples in which extraction of analytes from dried biofluid spots and electrospray ionization occur from the paper on which the dried sample is stored. We examined matrix effects in the analysis of small molecule drugs from urine, plasma, and whole blood. The general method was to spike stable isotope labeled analogs of each analyte into the spray solvent, while the analyte itself was in the dried biofluid. Intensity of the labeled analog is proportional to ionization efficiency, whereas the ratio of the analyte intensity to the labeled analog in the spray solvent is proportional to recovery. Ion suppression and recovery were found to be compound- and matrix-dependent. Highest levels of ion suppression were obtained for poor ionizers (e.g., analytes lacking basic aliphatic amine groups) in urine and approached -90%. Ion suppression was much lower or even absent for good ionizers (analytes with aliphatic amines) in dried blood spots. Recovery was generally highest in urine and lowest in blood. We also examined the effect of two experimental parameters on ion suppression and recovery: the spray solvent and the sample position (how far away from the paper tip the dried sample was spotted). Finally, the change in ion suppression and analyte elution as a function of time was examined by carrying out a paper spray analysis of dried plasma spots for 5 min by continually replenishing the spray solvent. Graphical Abstract ᅟ. PMID:26729455

  8. Ionization Suppression and Recovery in Direct Biofluid Analysis Using Paper Spray Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Vega, Carolina; Spence, Corina; Zhang, Chengsen; Bills, Brandon J.; Manicke, Nicholas E.

    2016-04-01

    Paper spray mass spectrometry is a method for the direct analysis of biofluid samples in which extraction of analytes from dried biofluid spots and electrospray ionization occur from the paper on which the dried sample is stored. We examined matrix effects in the analysis of small molecule drugs from urine, plasma, and whole blood. The general method was to spike stable isotope labeled analogs of each analyte into the spray solvent, while the analyte itself was in the dried biofluid. Intensity of the labeled analog is proportional to ionization efficiency, whereas the ratio of the analyte intensity to the labeled analog in the spray solvent is proportional to recovery. Ion suppression and recovery were found to be compound- and matrix-dependent. Highest levels of ion suppression were obtained for poor ionizers (e.g., analytes lacking basic aliphatic amine groups) in urine and approached -90%. Ion suppression was much lower or even absent for good ionizers (analytes with aliphatic amines) in dried blood spots. Recovery was generally highest in urine and lowest in blood. We also examined the effect of two experimental parameters on ion suppression and recovery: the spray solvent and the sample position (how far away from the paper tip the dried sample was spotted). Finally, the change in ion suppression and analyte elution as a function of time was examined by carrying out a paper spray analysis of dried plasma spots for 5 min by continually replenishing the spray solvent.

  9. XUV ionization of aligned molecules

    SciTech Connect

    Kelkensberg, F.; Siu, W.; Gademann, G.; Rouzee, A.; Vrakking, M. J. J.; Johnsson, P.; Lucchini, M.; Lucchese, R. R.

    2011-11-15

    New extreme-ultraviolet (XUV) light sources such as high-order-harmonic generation (HHG) and free-electron lasers (FELs), combined with laser-induced alignment techniques, enable novel methods for making molecular movies based on measuring molecular frame photoelectron angular distributions. Experiments are presented where CO{sub 2} molecules were impulsively aligned using a near-infrared laser and ionized using femtosecond XUV pulses obtained by HHG. Measured electron angular distributions reveal contributions from four orbitals and the onset of the influence of the molecular structure.

  10. Enhanced capabilities for imaging gangliosides in murine brain with matrix-assisted laser desorption/ionization and desorption electrospray ionization mass spectrometry coupled to ion mobility separation.

    PubMed

    Škrášková, Karolina; Claude, Emmanuelle; Jones, Emrys A; Towers, Mark; Ellis, Shane R; Heeren, Ron M A

    2016-07-15

    The increased interest in lipidomics calls for improved yet simplified methods of lipid analysis. Over the past two decades, mass spectrometry imaging (MSI) has been established as a powerful technique for the analysis of molecular distribution of a variety of compounds across tissue surfaces. Matrix-assisted laser desorption/ionization (MALDI) MSI is widely used to study the spatial distribution of common lipids. However, a thorough sample preparation and necessity of vacuum for efficient ionization might hamper its use for high-throughput lipid analysis. Desorption electrospray ionization (DESI) is a relatively young MS technique. In DESI, ionization of molecules occurs under ambient conditions, which alleviates sample preparation. Moreover, DESI does not require the application of an external matrix, making the detection of low mass species more feasible due to the lack of chemical matrix background. However, irrespective of the ionization method, the final information obtained during an MSI experiment is very complex and its analysis becomes challenging. It was shown that coupling MSI to ion mobility separation (IMS) simplifies imaging data interpretation. Here we employed DESI and MALDI MSI for a lipidomic analysis of the murine brain using the same IMS-enabled instrument. We report for the first time on the DESI IMS-MSI of multiply sialylated ganglioside species, as well as their acetylated versions, which we detected directly from the murine brain tissue. We show that poly-sialylated gangliosides can be imaged as multiply charged ions using DESI, while they are clearly separated from the rest of the lipid classes based on their charge state using ion mobility. This represents a major improvement in MSI of intact fragile lipid species. We additionally show that complementary lipid information is reached under particular conditions when DESI is compared to MALDI MSI. PMID:26922843

  11. Phase space density as a measure of cooling performance for the international muon ionization cooling experiment

    SciTech Connect

    Berg, J. S.

    2015-05-03

    The International Muon Ionization Cooling Experiment (MICE) is an experiment to demonstrate ionization cooling of a muon beam in a beamline that shares characteristics with one that might be used for a muon collider or neutrino factory. I describe a way to quantify cooling performance by examining the phase space density of muons, and determining how much that density increases. This contrasts with the more common methods that rely on the covariance matrix and compute emittances from that. I discuss why a direct measure of phase space density might be preferable to a covariance matrix method. I apply this technique to an early proposal for the MICE final step beamline. I discuss how matching impacts the measured performance.

  12. Epicyclic helical channels for parametric resonance ionization cooling

    SciTech Connect

    Johson, Rolland Paul; Derbenev, Yaroslav

    2015-08-23

    Proposed next-generation muon colliders will require major technical advances to achieve rapid muon beam cooling requirements. Parametric-resonance Ionization Cooling (PIC) is proposed as the final 6D cooling stage of a high-luminosity muon collider. In PIC, a half-integer parametric resonance causes strong focusing of a muon beam at appropriately placed energy absorbers while ionization cooling limits the beam’s angular spread. Combining muon ionization cooling with parametric resonant dynamics in this way should then allow much smaller final transverse muon beam sizes than conventional ionization cooling alone. One of the PIC challenges is compensation of beam aberrations over a sufficiently wide parameter range while maintaining the dynamical stability with correlated behavior of the horizontal and vertical betatron motion and dispersion. We explore use of a coupling resonance to reduce the dimensionality of the problem and to shift the dynamics away from non-linear resonances. PIC simulations are presented.

  13. Alkali ionization detector

    DOEpatents

    Hrizo, John; Bauerle, James E.; Witkowski, Robert E.

    1982-01-01

    A calibration filament containing a sodium-bearing compound is included in combination with the sensing filament and ion collector plate of a sodium ionization detector to permit periodic generation of sodium atoms for the in-situ calibration of the detector.

  14. Method for discriminative particle selection

    DOEpatents

    Post, Richard F.

    1992-01-01

    The invention is a method and means for separating ions or providing an ion beam. The invention generates ions of the isotopes to be separated, and then provides a traveling electric potential hill created by a sequential series of quasi static electric potential hills. By regulating the velocity and potential amplitude of the traveling electric potential hill ionized isotopes are selectively positively or negatively accelerated. Since the ionized isotopes have differing final velocities, the isotopes may be collected separately or used to produce an ion beam of a selected isotope.

  15. Assessment of nonequilibrium radiation computation methods for hypersonic flows

    NASA Technical Reports Server (NTRS)

    Sharma, Surendra

    1993-01-01

    The present understanding of shock-layer radiation in the low density regime, as appropriate to hypersonic vehicles, is surveyed. Based on the relative importance of electron excitation and radiation transport, the hypersonic flows are divided into three groups: weakly ionized, moderately ionized, and highly ionized flows. In the light of this division, the existing laboratory and flight data are scrutinized. Finally, an assessment of the nonequilibrium radiation computation methods for the three regimes in hypersonic flows is presented. The assessment is conducted by comparing experimental data against the values predicted by the physical model.

  16. Theoretical determinations of ionization potentials of dopamine

    NASA Astrophysics Data System (ADS)

    Lu, J. F.; Yu, Z. Y.

    2013-04-01

    Adiabatic and vertical ionization potentials (IPs) of nine conformers of dopamine in the gas phase are determined using density functional theory (DFT) B3LYP, B3P86, B3PW91 methods and high level ab initio HF method with 6-311++G** basis set, respectively. And the nine stable cationic states have been found in the ionization process of dopamine. Vertical ionization potentials of nine conformers of dopamine are calculated using the older outer-valence Green's function (OVGF) calculations at 6-311++G** basis set. Vibrational frequencies and infrared spectrum intensities of G1b and G1b+ at B3LYP/6-311++G** level are discussed.

  17. Modulated voltage metastable ionization detector

    NASA Technical Reports Server (NTRS)

    Carle, G. C.; Kojiro, D. R.; Humphrey, D. E. (Inventor)

    1985-01-01

    The output current from a metastable ionization detector (MID) is applied to a modulation voltage circuit. An adjustment is made to balance out the background current, and an output current, above background, is applied to an input of a strip chart recorder. For low level concentrations, i.e., low detected output current, the ionization potential will be at a maximum and the metastable ionization detector will operate at its most sensitive level. When the detected current from the metastable ionization detector increases above a predetermined threshold level, a voltage control circuit is activated which turns on a high voltage transistor which acts to reduce the ionization potential. The ionization potential applied to the metastable ionization detector is then varied so as to maintain the detected signal level constant. The variation in ionization potential is now related to the concentration of the constituent and a representative amplitude is applied to another input of said strip chart recorder.

  18. The method for on-site determination of trace concentrations of methyl mercaptan and dimethyl sulfide in air using a mobile mass spectrometer with atmospheric pressure chemical ionization, combined with a fast enrichment/separation system.

    PubMed

    Kudryavtsev, Andrey S; Makas, Alexey L; Troshkov, Mikhail L; Grachev, Mikhail А; Pod'yachev, Sergey P

    2014-06-01

    A method for fast simultaneous on-site determination of methyl mercaptan and dimethyl sulfide in air was developed. The target compounds were actively collected on silica gel, followed by direct flash thermal desorption, fast separation on a short chromatographic column and detection by means of mass spectrometer with atmospheric pressure chemical ionization. During the sampling of ambient air, water vapor was removed with a Nafion selective membrane. A compact mass spectrometer prototype, which was designed earlier at Trofimuk Institute of Petroleum Geology and Geophysics, was used. The minimization of gas load of the atmospheric pressure ion source allowed reducing the power requirements and size of the vacuum system and increasing its ruggedness. The measurement cycle is about 3 min. Detection limits in a 0.6 L sample are 1 ppb for methyl mercaptan and 0.2 ppb for dimethyl sulfide. PMID:24725876

  19. Development and validation of a liquid chromatography-atmospheric pressure chemical ionization-tandem mass spectrometry method for simultaneous analysis of ten amphetamine-, methamphetamine- and 3,4-methylenedioxymethamphetamine-related (MDMA) analytes in human meconium

    PubMed Central

    Kelly, Tamsin; Gray, Teresa R.; Huestis, Marilyn A.

    2008-01-01

    A liquid chromatography-atmospheric pressure chemical ionization-tandem mass spectrometry (LC-APCI-MS/MS) method for quantification of ten amphetamine-related analytes in 1 g meconium is presented. Specimen preparation included homogenization and solid phase extraction. Two multiple reaction monitoring transitions were monitored per analyte. Ten and 1 µL injection volumes permitted quantification up to 10,000 ng/g, with sufficient sensitivity to quantify minor metabolites. Lower limits of quantification ranged from 1.25 to 40 ng/g. Precision was less than 14.2%, with accuracy between 79 – 115%. Meconium from a methamphetamine-exposed neonate was analyzed. Metabolites p-hydroxymethamphetamine, norephedrine and 4-hydroxy-3-methoxymethamphetamine were identified in meconium for the first time. PMID:18424195

  20. Comparative study of the methods used for treatment and final disposal of sewage sludge in European countries.

    PubMed

    Kelessidis, Alexandros; Stasinakis, Athanasios S

    2012-06-01

    Municipal wastewater treatment results to the production of large quantities of sewage sludge, which requires proper and environmentally accepted management before final disposal. In European Union, sludge management remains an open and challenging issue for the Member States as the relative European legislation is fragmentary and quite old, while the published data concerning sludge treatment and disposal in different European countries are often incomplete and inhomogeneous. The main objective of the current study was to outline the current situation and discuss future perspectives for sludge treatment and disposal in EU countries. According to the results, specific sludge production is differentiated significantly between European countries, ranging from 0.1 kg per population equivalent (p.e.) and year (Malta) to 30.8 kg per p.e. and year (Austria). More stringent legislations comparing to European Directive 86/278/EC have been adopted for sludge disposal in soil by several European countries, setting lower limit values for heavy metals as well as limit values for pathogens and organic micropollutants. A great variety of sludge treatment technologies are used in EU countries, while differences are observed between Member States. Anaerobic and aerobic digestion seems to be the most popular stabilization methods, applying in 24 and 20 countries, respectively. Mechanical sludge dewatering is preferred comparing to the use of drying beds, while thermal drying is mainly applied in EU-15 countries (old Member States) and especially in Germany, Italy, France and UK. Regarding sludge final disposal, sludge reuse (including direct agricultural application and composting) seems to be the predominant choice for sludge management in EU-15 (53% of produced sludge), following by incineration (21% of produced sludge). On the other hand, the most common disposal method in EU-12 countries (new Member States that joined EU after 2004) is still landfilling. Due to the obligations

  1. A Novel Method for Profiling and Quantifying Short- and Medium-Chain Chlorinated Paraffins in Environmental Samples Using Comprehensive Two-Dimensional Gas Chromatography-Electron Capture Negative Ionization High-Resolution Time-of-Flight Mass Spectrometry.

    PubMed

    Xia, Dan; Gao, Lirong; Zheng, Minghui; Tian, Qichang; Huang, Huiting; Qiao, Lin

    2016-07-19

    Chlorinated paraffins (CPs) are complex technical mixtures containing thousands of isomers. Analyzing CPs in environmental matrices is extremely challenging. CPs have broad, unresolved profiles when analyzed by one-dimensional gas chromatography (GC). Comprehensive two-dimensional GC (GC×GC) can separate CPs with a high degree of orthogonality. A novel method for simultaneously profiling and quantifying short- and medium-chain CPs, using GC×GC coupled with electron capture negative ionization high-resolution time-of-flight mass spectrometry, was developed. The method allowed 48 CP formula congener groups to be analyzed highly selectively in one injection through accurate mass measurements of the [M - Cl](-) ions in full scan mode. The correlation coefficients (R(2)) for the linear calibration curves for different chlorine contents were 0.982 for short-chain CPs and 0.945 for medium-chain CPs. The method was successfully used to determine CPs in sediment and fish samples. By using this method, with enhanced chromatographic separation and high mass resolution, interferences between CP congeners and other organohalogen compounds, such as toxaphene, are minimized. New compounds, with the formulas C9H14Cl6 and C9H13Cl7, were found in sediment and biological samples for the first time. The method was shown to be a powerful tool for the analysis of CPs in environmental samples. PMID:27183176

  2. Ultrahigh vacuum measuring ionization gauge

    NASA Technical Reports Server (NTRS)

    Brock, F. J. (Inventor)

    1968-01-01

    The ionization gage described consists of separate ionization and collector regions connected at an exit area with a modulator electrode. In addition to the standard modulation function, the modulator in this location yields a suprising increase in collector current, apparently due to improved focussing and extraction of ions from the ionization region.

  3. A quantitative headspace-solid-phase microextraction-gas chromatography-flame ionization detector method to analyze short chain free fatty acids in rat feces.

    PubMed

    Fiorini, Dennis; Boarelli, Maria Chiara; Gabbianelli, Rosita; Ballini, Roberto; Pacetti, Deborah

    2016-09-01

    This study sought to develop and validate a quantitative method to analyze short chain free fatty acids (SCFAs) in rat feces by solid-phase microextraction and gas chromatography (SPME-GC) using the salt mixture ammonium sulfate and sodium dihydrogen phosphate as salting out agent. Conditioning and extraction time, linearity, limits of detection and quantification, repeatability, and recovery were evaluated. The proposed method allows quantification with improved sensitivity as compared with other methods exploiting SPME-GC. The method has been applied to analyze rat fecal samples, quantifying acetic, propionic, isobutyric, butyric, isopentanoic, pentanoic, and hexanoic acids. PMID:27267560

  4. Field ionization process of Eu 4f76snp Rydberg states

    NASA Astrophysics Data System (ADS)

    Zhang, Jing; Shen, Li; Dai, Chang-Jian

    2015-11-01

    The field ionization process of the Eu 4f76snp Rydberg states, converging to the first ionization limit, 4f76s 9S4, is systematically investigated. The spectra of the Eu 4f76snp Rydberg states are populated with three-step laser excitation, and detected by electric field ionization (EFI) method. Two different kinds of the EFI pulses are applied after laser excitation to observe the possible impacts on the EFI process. The exact EFI ionization thresholds for the 4f76snp Rydberg states can be determined by observing the corresponding EFI spectra. In particular, some structures above the EFI threshold are found in the EFI spectra, which may be interpreted as the effect from black body radiation (BBR). Finally, the scaling law of the EFI threshold for the Eu 4f76snp Rydberg states with the effective quantum number is built. Project supported by the National Natural Science Foundation of China (Grant Nos. 11004151 and 11174218).

  5. The Final Count Down: A Review of Three Decades of Flight Controller Training Methods for Space Shuttle Mission Operations

    NASA Technical Reports Server (NTRS)

    Dittemore, Gary D.; Bertels, Christie

    2011-01-01

    Operations of human spaceflight systems is extremely complex, therefore the training and certification of operations personnel is a critical piece of ensuring mission success. Mission Control Center (MCC-H), at the Lyndon B. Johnson Space Center, in Houston, Texas manages mission operations for the Space Shuttle Program, including the training and certification of the astronauts and flight control teams. As the space shuttle program ends in 2011, a review of how training for STS-1 was conducted compared to STS-134 will show multiple changes in training of shuttle flight controller over a thirty year period. This paper will additionally give an overview of a flight control team s makeup and responsibilities during a flight, and details on how those teams have been trained certified over the life span of the space shuttle. The training methods for developing flight controllers have evolved significantly over the last thirty years, while the core goals and competencies have remained the same. In addition, the facilities and tools used in the control center have evolved. These changes have been driven by many factors including lessons learned, technology, shuttle accidents, shifts in risk posture, and generational differences. A primary method used for training Space Shuttle flight control teams is by running mission simulations of the orbit, ascent, and entry phases, to truly "train like you fly." The reader will learn what it is like to perform a simulation as a shuttle flight controller. Finally, the paper will reflect on the lessons learned in training for the shuttle program, and how those could be applied to future human spaceflight endeavors.

  6. Gridded electron reversal ionizer

    NASA Technical Reports Server (NTRS)

    Chutjian, Ara (Inventor)

    1993-01-01

    A gridded electron reversal ionizer forms a three dimensional cloud of zero or near-zero energy electrons in a cavity within a filament structure surrounding a central electrode having holes through which the sample gas, at reduced pressure, enters an elongated reversal volume. The resultant negative ion stream is applied to a mass analyzer. The reduced electron and ion space-charge limitations of this configuration enhances detection sensitivity for material to be detected by electron attachment, such as narcotic and explosive vapors. Positive ions may be generated by generating electrons having a higher energy, sufficient to ionize the target gas and pulsing the grid negative to stop the electron flow and pulsing the extraction aperture positive to draw out the positive ions.

  7. Robust method for investigating nitrogen metabolism of 15N labeled amino acids using AccQ•Tag ultra performance liquid chromatography-photodiode array-electrospray ionization-mass spectrometry: application to a parasitic plant-plant interaction.

    PubMed

    Gaudin, Zachary; Cerveau, Delphine; Marnet, Nathalie; Bouchereau, Alain; Delavault, Philippe; Simier, Philippe; Pouvreau, Jean-Bernard

    2014-01-21

    An AccQ•Tag ultra performance liquid chromatography-photodiode array-electrospray ionization-mass spectrometry (AccQ•Tag-UPLC-PDA-ESI-MS) method is presented here for the fast, robust, and sensitive quantification of (15)N isotopologue enrichment of amino acids in biological samples, as for example in the special biotic interaction between the cultivated specie Brassica napus (rapeseed) and the parasitic weed Phelipanche ramosa (broomrape). This method was developed and validated using amino acid standard solutions containing (15)N amino acid isotopologues and/or biological unlabeled extracts. Apparatus optimization, limits of detection and quantification, quantification reproducibility, and calculation method of (15)N isotopologue enrichment are presented. Using this method, we could demonstrate that young parasite tubercles assimilate inorganic nitrogen as (15)N-ammonium when supplied directly through batch incubation but not when supplied by translocation from host root phloem, contrary to (15)N2-glutamine. (15)N2-glutamine mobility from host roots to parasite tubercles followed by its low metabolism in tubercles suggests that the host-derived glutamine acts as an important nitrogen containing storage compound in the young tubercle of Phelipanche ramosa. PMID:24359440

  8. Electrospray Ionization Mass Spectrometry

    SciTech Connect

    Kelly, Ryan T.; Marginean, Ioan; Tang, Keqi

    2014-06-13

    Electrospray Ionization (ESI) is a process whereby gas phase ions are created from molecules in solution. As a solution exits a narrow tube in the presence of a strong electric field, an aerosol of charged droplets are is formed that produces gas phase ions as they it desolvates. ESI-MS comprises the creation of ions by ESI and the determination of their mass to charge ratio (m/z) by MS.

  9. Above-threshold ionization of negative hydrogen

    NASA Astrophysics Data System (ADS)

    Nikolopoulos, L. A. A.; Lambropoulos, P.

    1997-10-01

    We present detailed calculations for two-and three-photon above-threshold ionization of the negative hydrogen ion. In addition to calculated values for partial wave amplitudes and phase shifts pertaining to recent experimental results [Xin Miao Zhao et al., Phys. Rev. Lett. 78, 1656 (1997)], we also address the question of the asymmetry of photoelectron angular distributions in ionization under elliptically polarized radiation, which has been studied experimentally in other negative ions [C. Blondel and C. Delsart, Laser Phys. 3, 3 (1993); Nucl. Instrum. Methods Phys. Res. B 79, 156 (1993); F. Dulieu, C. Blondel, and C. Delsart, J. Phys. B 28, 3861 (1995)].

  10. Generating Electrospray Ionization on Ballpoint Tips.

    PubMed

    Ji, Baocheng; Xia, Bing; Gao, Yuanji; Ma, Fengwei; Ding, Lisheng; Zhou, Yan

    2016-05-17

    In this study, we report a simple and economical ballpoint electrospray ionization mass spectrometry (BP-ESI-MS) technique. This combines a small ballpoint tip with a syringe pump for the direct loading and ionization of various samples in different phases (including solution, semisolid, and solid) and allows for additional applications in surface analysis. The tiny metal ball on the ballpoint tip exhibits a larger surface for ionization than that of a conventional sharp tip end, resulting in higher ionization efficiency and less sample consumption. The adamant properties of the ballpoint tip allow sampling by simply penetrating or scraping various surfaces, such as a fruit peel, paper, or fabric. Complex samples, such as fine herbal powders and small solid samples, could be stored in the hollow space in the ballpoint socket and subsequently extracted online, which greatly facilitated MS analysis with little to no sample preparation. Positive ion mode was attempted, and various compounds, including amino acids, carbohydrates, flavonoids, and alkaloids, were detected from different types of samples. The results demonstrated that the special and excellent physical characteristics of ballpoint tips allowed for fast and convenient sampling and ionization for mass spectrometry analysis by the BP-ESI-MS method. PMID:27111601

  11. Surface-enhanced laser desorption ionization/time-of-flight (SELDI-TOF) mass spectrometry (MS) as a phenotypic method for rapid identification of antibiotic resistance.

    PubMed

    Dubska, Lenka; Pilatova, Katerina; Dolejska, Monika; Bortlicek, Zbynek; Frostova, Tereza; Literak, Ivan; Valik, Dalibor

    2011-12-01

    Based on experiments with 10 defined strains of Escherichia coli, we present a new method for bacterial phenotyping using SELDI-TOF mass spectrometry. Changes in bacterial protein profiles in the context of the time of cultivation and the antibiotic environment were minimal. Proteom subprofiling may further distinguish between strains with specific susceptibility to antimicrobials. Mass spec-based methods may become common in the future of bacterial pathogen identification in clinical microbiology diagnostics. PMID:21624485

  12. Fragmentation pathways of ethylene after core ionization

    NASA Astrophysics Data System (ADS)

    Gaire, B.; Bocharova, I.; Sturm, F. P.; Gehrken, N.; Haxton, D. J.; Belkacem, A.; Weber, Th.; Zohrabi, M.; Ben-Itzhak, I.; Gatton, A.; Williams, J.; Reedy, D.; Nook, C.; Landers, A.; Gassert, H.; Zeller, S.; Voigtsberger, J.; Jahnke, T.; Doerner, R.

    2014-05-01

    We have measured the Auger electrons in coincidence with the recoil ions, resulting from the core ionization of ethylene molecules, by employing the COLd Target Recoil Ion Momentum Spectroscopy (COLTRIMS) method. The Auger-electron and recoil-ion energy maps are used to identify the fragmentation pathways and they are compared to the valence photo-double-ionization of ethylene. The dicationic electronic states favored by the propensity rules are identified and their role on the fragmentation pathways is discussed. The molecular-frame Auger electron angular distribution provides further insight into the breakup of this molecule after core ionization. Supported by the Director, Office of Science, Office of Basic Energy Sciences, and by the Division of Chemical Sciences, Geosciences, and Biosciences of the U.S. Department of Energy at LBNL under Contract No. DE-AC02-05CH11231.

  13. Simultaneous quantification of acetaminophen and five acetaminophen metabolites in human plasma and urine by high-performance liquid chromatography-electrospray ionization-tandem mass spectrometry: Method validation and application to a neonatal pharmacokinetic study.

    PubMed

    Cook, Sarah F; King, Amber D; van den Anker, John N; Wilkins, Diana G

    2015-12-15

    Drug metabolism plays a key role in acetaminophen (paracetamol)-induced hepatotoxicity, and quantification of acetaminophen metabolites provides critical information about factors influencing susceptibility to acetaminophen-induced hepatotoxicity in clinical and experimental settings. The aims of this study were to develop, validate, and apply high-performance liquid chromatography-electrospray ionization-tandem mass spectrometry (HPLC-ESI-MS/MS) methods for simultaneous quantification of acetaminophen, acetaminophen-glucuronide, acetaminophen-sulfate, acetaminophen-glutathione, acetaminophen-cysteine, and acetaminophen-N-acetylcysteine in small volumes of human plasma and urine. In the reported procedures, acetaminophen-d4 and acetaminophen-d3-sulfate were utilized as internal standards (IS). Analytes and IS were recovered from human plasma (10μL) by protein precipitation with acetonitrile. Human urine (10μL) was prepared by fortification with IS followed only by sample dilution. Calibration concentration ranges were tailored to literature values for each analyte in each biological matrix. Prepared samples from plasma and urine were analyzed under the same HPLC-ESI-MS/MS conditions, and chromatographic separation was achieved through use of an Agilent Poroshell 120 EC-C18 column with a 20-min run time per injected sample. The analytes could be accurately and precisely quantified over 2.0-3.5 orders of magnitude. Across both matrices, mean intra- and inter-assay accuracies ranged from 85% to 112%, and intra- and inter-assay imprecision did not exceed 15%. Validation experiments included tests for specificity, recovery and ionization efficiency, inter-individual variability in matrix effects, stock solution stability, and sample stability under a variety of storage and handling conditions (room temperature, freezer, freeze-thaw, and post-preparative). The utility and suitability of the reported procedures were illustrated by analysis of pharmacokinetic samples

  14. Investigation of Ionization and Dissociation Processes Produced by Electron Impact on Molecules.

    NASA Astrophysics Data System (ADS)

    Ma, Ce.

    1990-01-01

    Absolute electron impact partial ionization cross sections for Ar and CF_4 were measured by use of a newly built pulsed electron beam time-of-flight apparatus for incident electron energies from thresholds to 500 eV. The apparatus employed consisted of a low energy electron gun, 40 mm diameter ion extraction gold screens, time-of-flight drift tubes, micro-channel plate detectors and fast time to digital electronics. A pulsed electron beam was obtained by pulsing the control grid of the electron gun. Both beam - beam experiments and beam - constant gas target pressure experiments were carried out to determine the absolute partial ionization cross sections for Ar ^{+}, Ar^{2+ }, Ar^{3+} from an argon gas target, and for CF_sp {3}{+}, CF_sp {2}{+}, CF_sp {3}{2+}, CF^ {+}, CF_sp{2} {2+}, F^{+}, C^{+} from a CF _4 gas target. By charge weighted summing of the partial ionization cross sections, the total ionization cross sections of Ar and CF_4 were obtained. The total neutral dissociation cross section for CF_4 was inferred from the total ionization cross section and the total dissociation cross section. Also, a new method for determining absolute total electron scattering cross sections with corrections for forward scattering was developed. The electron beam current was measured as function of gas target pressure and the scattering path length. The total electron scattering cross section obtained from the new model is as much as 6% larger than the cross section derived from the traditional Beer's law for Ar at an incident electron energy of 300 eV. This method is capable of yielding reliable total cross section up to 10 keV. Finally, a study of the secondary electron emission as a function of ejection angle and ejection energy for CO, the doubly differential cross section (DDCS), is presented.

  15. Comparison of rapid liquid chromatography-electrospray ionization-tandem mass spectrometry methods for determination of glycoalkaloids in transgenic field-grown potatoes.

    PubMed

    Zywicki, Britta; Catchpole, Gareth; Draper, John; Fiehn, Oliver

    2005-01-15

    Two rapid methods for highly selective detection and quantification of the two major glycoalkaloids in potatoes, alpha-chaconine and alpha-solanine, were compared for robustness in high-throughput operations for over 1000 analytical runs using potato tuber samples from field trials. Glycoalkaloids were analyzed using liquid chromatography coupled to tandem mass spectrometry in multiple reaction monitoring mode. An electrospray interface was used in the detection of glycoalkaloids in positive ion mode. Classical reversed phase (RP) and hydrophilic interaction (HILIC) columns were investigated for chromatographic separation, ruggedness, recovery, precision, and accuracy. During the validation procedure both methods proved to be precise and accurate enough in relation to the high degree of endogenous biological variability found for field-grown potato tubers. However, the RP method was found to be more precise, more accurate, and, more importantly, more rugged than the HILIC method for maintaining the analytes' peak shape symmetry in high-throughput operation. When applied to the comparison of six classically bred potato cultivars to six genetically modified (GM) lines engineered to synthesize health beneficial inulins, the glycoalkaloid content in potato peels of all GM lines was found within the range of the six cultivars. We suggest complementing current unbiased metabolomic strategies by validating quantitative analytical methods for important target analytes such as the toxic glycoalkaloids in potato plants. PMID:15620882

  16. Numerical modeling of laser tunneling ionization in explicit particle-in-cell codes

    SciTech Connect

    Chen, M.; Cormier-Michel, E.; Geddes, C.G.R.; Bruhwiler, D.L.; Yu, L.L.; Esarey, E.; Schroeder, C.B.; Leemans, W.P.

    2013-03-01

    Methods for the calculation of laser tunneling ionization in explicit particle-in-cell codes used for modeling laser–plasma interactions are compared and validated against theoretical predictions. Improved accuracy is obtained by using the direct current form for the ionization rate. Multi level ionization in a single time step and energy conservation have been considered during the ionization process. The effects of grid resolution and number of macro-particles per cell are examined. Implementation of the ionization algorithm in two different particle-in-cell codes is compared for the case of ionization-based electron injection in a laser–plasma accelerator.

  17. Development of a new high-performance liquid chromatography-electrospray ionization time-of-flight mass spectrometry method for the determination of low molecular mass organic acids in plant tissue extracts.

    PubMed

    Rellan-Alvarez, Ruben; Lopez-Gomollon, Sara; Abadia, Javier; Alvarez-Fernandez, Ana

    2011-07-13

    A liquid chromatography-electrospray ionization time-of-flight mass spectrometry method has been developed for the direct and simultaneous determination of 10 low molecular mass organic acids in different plant tissue extracts. The method does not include a derivatization step. Quantification was accomplished using (13)C-labeled malic and succinic acids as internal standards. Good limits of detection (0.05-1.27 pmol) were obtained for malic, 2-oxoglutaric, succinic, quinic, shikimic, cis-aconitic, and citric acids, whereas for oxalic, ascorbic, and fumaric acids limits of detection were 255, 25, and 11 pmol, respectively. Repeatability values for the retention time and peak area were <5%, with the exception of ascorbic acid. Analyte recovery was between 92% and 110% in most cases, with the exception of oxalic (39-108%), 2-oxoglutaric (44-69%), and ascorbic (22-86%) acids, which may require specific extraction procedures and use of the corresponding (13)C-labeled organic acid as internal standards to improve accuracy. The method was applied to three types of plant materials: sugar beet leaf extracts, tomato xylem sap, and commercial orange juice. PMID:21619056

  18. A fast and robust computational method for the ionization cross sections of the driven Schrödinger equation using an O (N) multigrid-based scheme

    NASA Astrophysics Data System (ADS)

    Cools, S.; Vanroose, W.

    2016-03-01

    This paper improves the convergence and robustness of a multigrid-based solver for the cross sections of the driven Schrödinger equation. Adding a Coupled Channel Correction Step (CCCS) after each multigrid (MG) V-cycle efficiently removes the errors that remain after the V-cycle sweep. The combined iterative solution scheme (MG-CCCS) is shown to feature significantly improved convergence rates over the classical MG method at energies where bound states dominate the solution, resulting in a fast and scalable solution method for the complex-valued Schrödinger break-up problem for any energy regime. The proposed solver displays optimal scaling; a solution is found in a time that is linear in the number of unknowns. The method is validated on a 2D Temkin-Poet model problem, and convergence results both as a solver and preconditioner are provided to support the O (N) scalability of the method. This paper extends the applicability of the complex contour approach for far field map computation (Cools et al. (2014) [10]).

  19. Ionization sources and mass analyzers in MS imaging.

    PubMed

    Tsai, Yu-Hsuan; Menger, Robert F; Drexler, Dieter M; Yost, Richard A; Garrett, Timothy J

    2015-01-01

    Drug absorption, distribution, metabolism, excretion and toxicology study is one important step in drug discovery and development. MS imaging has become one of the popular methods in this field. Here, selected ionization methods such as matrix-assisted laser desorption/ionization, secondary ion MS and desorption electrospray ionization have been briefly discussed. To differentiate drug and drug metabolites from endogenous compounds present in the biological system, exact mass and/or tandem MS is necessary. As a result, mass analyzers such as time-of-flight, Fourier transform ion cyclotron resonance or Orbitrap are often the method of choice and are briefly introduced. PMID:26511148

  20. Evaluation of Four Fingerprint Development Methods for Touch Chemistry Using Matrix-Assisted Laser Desorption Ionization/Time-of-Flight Mass Spectrometry(.).

    PubMed

    Kaplan-Sandquist, Kimberly A; LeBeau, Marc A; Miller, Mark L

    2015-05-01

    Four preparation techniques for MALDI/TOF mass spectrometry were compared to determine the ability to gather intelligence for investigations through the chemical analysis of latent fingerprints, defined as "touch chemistry." Compatible fingerprint development processes used for identification along with new techniques are necessary to evaluate touch chemistry. Ten volunteers deposited fingerprints from solvent residues containing drugs and explosives onto microscope slides. The developers included (A) fingerprint powder, (B) MALDI matrix, (C) fingerprint powder and lifting, and (D) cyanoacrylate fuming with fingerprint powder. Qualitative identification was based on ion images and spectra. The highest average detection rates (88%) were found using methods A and B. Methods C (52%) or D (18%) had limited success. Results demonstrate the importance of imaging coupled to extracted mass spectral data in detecting analytes in deposited fingerprints. Overall, the results suggest continued development of touch chemistry applications could prove useful for gathering intelligence and forensically relevant information. PMID:25707925

  1. A novel automated hydrophilic interaction liquid chromatography method using diode-array detector/electrospray ionization tandem mass spectrometry for analysis of sodium risedronate and related degradation products in pharmaceuticals.

    PubMed

    Bertolini, Tiziana; Vicentini, Lorenza; Boschetti, Silvia; Andreatta, Paolo; Gatti, Rita

    2014-10-24

    A simple, sensitive and fast hydrophilic interaction liquid chromatography (HILIC) method using ultraviolet diode-array detector (UV-DAD)/electrospray ionization tandem mass spectrometry was developed for the automated high performance liquid chromatography (HPLC) determination of sodium risedronate (SR) and its degradation products in new pharmaceuticals. The chromatographic separations were performed on Ascentis Express HILIC 2.7μm (150mm×2.1mm, i.d.) stainless steel column (fused core). The mobile phase consisted of formate buffer solution (pH 3.4; 0.03M)/acetonitrile 42:58 and 45:55 (v/v) for granules for oral solution and effervescent tablet analysis, respectively, at a flow-rate of 0.2mL/min, setting the wavelength at 262nm. Stability characteristics of SR were evaluated by performing stress test studies. The main degradation product formed under oxidation conditions corresponding to sodium hydrogen (1-hydroxy-2-(1-oxidopyridin-3-yl)-1-phosphonoethyl)phosphonate was characterized by high performance liquid chromatography-electrospray ionization-mass tandem mass spectrometry (HPLC-ESI-MS/MS). The validation parameters such as linearity, sensitivity, accuracy, precision and selectivity were found to be highly satisfactory. Linear responses were observed in standard and in fortified placebo solutions. Intra-day precision (relative standard deviation, RSD) was ≤1.1% for peak area and ≤0.2% for retention times (tR) without significant differences between intra- and inter-day data. Recovery studies showed good results for all the examined compounds (from 98.7 to 101.0%) with RSD ranging from 0.6 to 0.7%. The limits of detection (LOD) and quantitation (LOQ) were 1 and 3ng/mL, respectively. The high stability of standard and sample solutions at room temperature means an undoubted advantage of the method allowing the simultaneous preparation of many samples and consecutive chromatographic analyses by using an autosampler. The developed stability indicating

  2. A simple and selective method for determination of phthalate biomarkers in vegetable samples by high pressure liquid chromatography-electrospray ionization-tandem mass spectrometry.

    PubMed

    Zhou, Xi; Cui, Kunyan; Zeng, Feng; Li, Shoucong; Zeng, Zunxiang

    2016-06-01

    In the present study, solid-phase extraction cartridges including silica reversed-phase Isolute C18, polymeric reversed-phase Oasis HLB and mixed-mode anion-exchange Oasis MAX, and liquid-liquid extractions with ethyl acetate, n-hexane, dichloromethane and its mixtures were compared for clean-up of phthalate monoesters from vegetable samples. Best recoveries and minimised matrix effects were achieved using ethyl acetate/n-hexane liquid-liquid extraction for these target compounds. A simple and selective method, based on sample preparation by ultrasonic extraction and liquid-liquid extraction clean-up, for the determination of phthalate monoesters in vegetable samples by liquid chromatography/electrospray ionisation-tandem mass spectrometry was developed. The method detection limits for phthalate monoesters ranged from 0.013 to 0.120 ng g(-1). Good linearity (r(2)>0.991) between MQLs and 1000× MQLs was achieved. The intra- and inter-day relative standard deviation values were less than 11.8%. The method was successfully used to determine phthalate monoester metabolites in the vegetable samples. PMID:26830597

  3. A rapid and simple method for the simultaneous determination of four endogenous monoamine neurotransmitters in rat brain using hydrophilic interaction liquid chromatography coupled with atmospheric-pressure chemical ionization tandem mass spectrometry.

    PubMed

    Zhou, Wenbin; Zhu, Bangjie; Liu, Feng; Lyu, Chunming; Zhang, Shen; Yan, Chao; Cheng, Yu; Wei, Hai

    2015-10-01

    Endogenous monoamine neurotransmitters play an essential role in neural communication in mammalians. Many quantitative methods for endogenous monoamines have been developed during recent decades. Yet, matrix effect was usually a challenge in the quantification, in many cases asking for tedious sample preparation or sacrificing sensitivity. In this work, a simple, fast and sensitive method with no matrix effect was developed to simultaneously determine four endogenous monoamines including serotonin, dopamine, epinephrine and norepinephrine in rat brain tissues, using hydrophilic interaction liquid chromatography coupled with atmospheric-pressure chemical ionization tandem mass spectrometry. Various conditions, including columns, chromatographic conditions, ion source, MS/MS conditions, and brain tissue preparation methods, were optimized and validated. Pre-weighed 20mg brain sample could be effectively and reproducibly homogenized and protein-precipitated by 20 times value of 0.2% formic acid in cold organic solvents (methanol-acetonitrile, 10:90, v/v). This method exhibited excellent linearity for all analytes (regression coefficients>0.998 or 0.999). The precision, expressed as coefficients of variation, was less than 3.43% for intra-day analyses and ranged from 4.17% to 15.5% for inter-day analyses. Good performance was showed in limit of detection (between 0.3nM and 3.0nM for all analytes), recovery (90.8-120%), matrix effect (84.4-107%), accuracy (89.8-100%) and stability (88.3-104%). The validated method was well applied to simultaneously determine the endogenous serotonin, dopamine, epinephrine and norepinephrine in four brain sections of 18 Wistar rats. The quantification of four endogenous monoamines in rat brain performed excellently in the sensitivity, high throughput, simple sample preparation and matrix effect. PMID:26363373

  4. Method development for the determination of 24S-hydroxycholesterol in human plasma without derivatization by high-performance liquid chromatography with tandem mass spectrometry in atmospheric pressure chemical ionization mode.

    PubMed

    Sugimoto, Hiroshi; Kakehi, Masaaki; Satomi, Yoshinori; Kamiguchi, Hidenori; Jinno, Fumihiro

    2015-10-01

    We developed a highly sensitive and specific high-performance liquid chromatography with tandem mass spectrometry method with an atmospheric pressure chemical ionization interface to determine 24S-hydroxycholesterol, a major metabolite of cholesterol formed by cytochrome P450 family 46A1, in human plasma without any derivatization step. Phosphate buffered saline including 1% Tween 80 was used as the surrogate matrix for preparation of calibration curves and quality control samples. The saponification process to convert esterified 24S-hydroxycholesterol to free sterols was optimized, followed by liquid-liquid extraction using hexane. Chromatographic separation of 24S-hydroxycholesterol from other isobaric endogenous oxysterols was successfully achieved with gradient mobile phase comprised of 0.1% propionic acid and acetonitrile using L-column2 ODS (2 μm, 2.1 mm id × 150 mm). This assay was capable of determining 24S-hydroxycholesterol in human plasma (200 μL) ranging from 1 to 100 ng/mL with acceptable intra- and inter-day precision and accuracy. The potential risk of in vitro formation of 24S-hydroxycholesterol by oxidation from endogenous cholesterol in human plasma was found to be negligible. The stability of 24S-hydroxycholesterol in relevant solvents and human plasma was confirmed. This method was successfully applied to quantify the plasma concentrations of 24S-hydroxycholesterol in male and female volunteers. PMID:26249017

  5. An improved LC-MS/MS method for the determination of taspoglutide in plasma and urine using orthogonal HILIC-RP column switching, ultra-performance LC separation and 'wrong-way-round' electrospray ionization.

    PubMed

    Heinig, Katja; Wirz, Thomas; Yuan, Moucun; Tingler, Michael; Mylott, William

    2011-11-01

    The synthetic peptide drug taspoglutide, developed for treatment of diabetes, must be quantified at low pg/mL levels in biological samples. This manuscript describes the improvement of a previous method, featuring orthogonal hydrophilic interaction to reversed-phase chromatography column switching and tandem mass spectrometric detection. Signal-to-noise ratio was enhanced and isobaric interferences were reduced by ultra-performance separation using a basic mobile phase in 'wrong-way-round' ionization mode and monitoring a selective fragment ion. Tedious solid-phase extraction cleanup was abandoned in favor of simple protein precipitation. Urine required the addition of surfactants to prevent adsorptive drug loss. Dissociation of complexes with possibly formed anti-drug antibodies was achieved with formic acid. Lower limits of quantitation (LLOQ) were 4 pg/mL in human plasma and 10 pg/mL in urine using a 250 μL sample, and an LLOQ of 50 pg/mL was obtained in animal plasma using 50 μL. Precision, accuracy and incurred samples reproducibility fulfilled regulatory requirements. Simultaneous determination of unlabeled and stable isotope labeled taspoglutide, interesting for clearance studies in which both compounds are co-administered, was realized using a structural analog as internal standard. The described method offered excellent sensitivity with low sample consumption, reasonable throughput, moderate costs and high robustness for routine analysis. PMID:21308702

  6. Validation of a liquid chromatography-electrospray ionization tandem mass spectrometric method to determine six polyether ionophores in raw, UHT, pasteurized and powdered milk.

    PubMed

    Pereira, Mararlene Ulberg; Spisso, Bernardete Ferraz; Jacob, Silvana do Couto; Monteiro, Mychelle Alves; Ferreira, Rosana Gomes; Carlos, Betânia de Souza; da Nóbrega, Armi Wanderley

    2016-04-01

    This study aimed to validate a method developed for the determination of six antibiotics from the polyether ionophore class (lasalocid, maduramicin, monensin, narasin, salinomycin and semduramicin) at residue levels in raw, UHT, pasteurized and powdered milk using QuEChERS extraction and high performance liquid chromatography coupled to tandem mass spectrometry (HPLC-MS/MS). The validation was conducted under an in-house laboratory protocol that is primarily based on 2002/657/EC Decision, but takes in account the variability of matrix sources. Overall recoveries between 93% and 113% with relative standard deviations up to 16% were obtained under intermediate precision conditions. CCα calculated values did not exceed 20% the Maximum Residue Limit for monensin and 25% the Maximum Levels for all other substances. The method showed to be simple, fast and suitable for verifying the compliance of raw and processed milk samples regarding the limits recommended by Codex Alimentarius and those adopted in European Community for polyether ionophores. PMID:26593474

  7. Angular momentum and orientation effects in excitation-ionization collisions

    NASA Astrophysics Data System (ADS)

    Harris, A. L.; Esposito, T. P.

    2016-08-01

    We present theoretical fully differential cross sections (FDCS) for electron-impact excitation-ionization of helium in which the final state He+ ion is oriented in a particular direction. Specifically, we study the process for He+ ions in the 2p0 state. Using our 4-body distorted wave model, we show a strong dependence of the FDCS on the ion’s orientation and trace some unexpected structures in the FDCS to the L = 2 term in the partial wave expansion for the ionized electron. A comparison is drawn to the ionization of oriented Mg (3p0) atoms, and unlike that process, we find that for excitation-ionization angular momentum must be transferred from either the projectile or the target atom.

  8. Plasma Production via Field Ionization

    SciTech Connect

    O'Connell, C.L.; Barnes, C.D.; Decker, F.; Hogan, M.J.; Iverson, R.; Krejcik, P.; Siemann, R.; Walz, D.R.; Clayton, C.E.; Huang, C.; Johnson, D.K.; Joshi, C.; Lu, W.; Marsh, K.A.; Mori, W.; Zhou, M.; Deng, S.; Katsouleas, T.; Muggli, P.; Oz, E.; /Southern California U.

    2007-01-02

    Plasma production via field ionization occurs when an incoming particle beam is sufficiently dense that the electric field associated with the beam ionizes a neutral vapor or gas. Experiments conducted at the Stanford Linear Accelerator Center explore the threshold conditions necessary to induce field ionization by an electron beam in a neutral lithium vapor. By independently varying the transverse beam size, number of electrons per bunch or bunch length, the radial component of the electric field is controlled to be above or below the threshold for field ionization. Additional experiments ionized neutral xenon and neutral nitric oxide by varying the incoming beam's bunch length. A self-ionized plasma is an essential step for the viability of plasma-based accelerators for future high-energy experiments.

  9. Alloy nanoparticle synthesis using ionizing radiation

    DOEpatents

    Nenoff, Tina M.; Powers, Dana A.; Zhang, Zhenyuan

    2011-08-16

    A method of forming stable nanoparticles comprising substantially uniform alloys of metals. A high dose of ionizing radiation is used to generate high concentrations of solvated electrons and optionally radical reducing species that rapidly reduce a mixture of metal ion source species to form alloy nanoparticles. The method can make uniform alloy nanoparticles from normally immiscible metals by overcoming the thermodynamic limitations that would preferentially produce core-shell nanoparticles.

  10. SU-E-T-96: Demonstration of a Consistent Method for Correcting Surface Dose Measurements Using Both Solid State and Ionization Chamber Detectors

    SciTech Connect

    Reynolds, T; Gerbi, B; Higgins, P

    2014-06-01

    Purpose: To compare the surface dose (SD) measured using a PTW 30-360 extrapolation chamber with different commonly used dosimeters (Ds): parallel plate ion chambers (ICs): RMI-449 (Attix), Capintec PS-033, PTW 30-329 (Markus) and Memorial; TLD chips (cTLD), TLD powder (pTLD), optically stimulated (OSLs), radiochromic (EXR2) and radiographic (EDR2) films, and to provide an intercomparison correction to Ds for each of them. Methods: Investigations were performed for a 6 MV x-ray beam (Varian Clinac 2300, 10x10 cm{sup 2} open field, SSD = 100 cm). The Ds were placed at the surface of the solid water phantom and at the reference depth dref=1.7cm. The measurements for cTLD, OSLs, EDR2 and EXR2 were corrected to SD using an extrapolation method (EM) indexed to the baseline PTW 30-360 measurements. A consistent use of the EM involved: 1) irradiation of three Ds stacked on top of each other on the surface of the phantom; 2) measurement of the relative dose value for each layer; and, 3) extrapolation of these values to zero thickness. An additional measurement was performed with externally exposed OSLs (eOSLs), that were rotated out of their protective housing. Results: All single Ds measurements overestimated the SD compared with the extrapolation chamber, except for Attix IC. The closest match to the true SD was measured with the Attix IC (− 0.1%), followed by pTLD (0.5%), Capintec (4.5%), Memorial (7.3%), Markus (10%), cTLD (11.8%), eOSL (12.8%), EXR2 (14%), EDR2 (14.8%) and OSL (26%). The EM method of correction for SD worked well for all Ds, except the unexposed OSLs. Conclusion: This EM cross calibration of solid state detectors with an extrapolation or Attix chamber can provide thickness corrections for cTLD, eOSLs, EXR2, and EDR2. Standard packaged OSLs were not found to be simply corrected.

  11. Laser resonance ionization scheme development for tellurium and germanium at the dual Ti:Sa-Dye ISOLDE RILIS

    NASA Astrophysics Data System (ADS)

    Day Goodacre, T.; Fedorov, D.; Fedosseev, V. N.; Forster, L.; Marsh, B. A.; Rossel, R. E.; Rothe, S.; Veinhard, M.

    2016-09-01

    The resonance ionization laser ion source (RILIS) is the principal ion source of the ISOLDE radioactive beam facility based at CERN. Using the method of in-source laser resonance ionization spectroscopy, a transition to a new autoionizing state of tellurium was discovered and applied as part of a three-step, three-resonance, photo-ionization scheme. In a second study, a three-step, two-resonance, photo-ionization scheme for germanium was developed and the ionization efficiency was measured at ISOLDE. This work increases the range of ISOLDE RILIS ionized beams to 31 elements. Details of the spectroscopy studies are described and the new ionization schemes are summarized.

  12. Rapid multi-residue method for the quantitative determination and confirmation of glucocorticosteroids in bovine milk using liquid chromatography-electrospray ionization-tandem mass spectrometry.

    PubMed

    McDonald, Mark; Granelli, Kristina; Sjöberg, Pernilla

    2007-04-01

    Dexamethasone, betamethasone and prednisolone are synthetic glucocorticosteroids authorized for therapeutic use in bovine animals within the European Union. Dexamethasone and betamethasone are used mainly for the treatment of metabolic and inflammatory diseases. Prednisolone is used to treat bovine mastitis. Maximum residue limits (MRLs) of 0.3 microg kg(-1) for both dexamethasone and betamethasone and 6.0 microg kg(-1) for prednisolone in bovine milk have been established. 6alpha-Methylprednisolone and flumethasone are not authorized for use in bovine animals and are completely banned in bovine milk. The proposed method is based on deprotenisation of milk using 20% (w/v) trichloroacetic acid. Samples are filtered using glass microfiber filters and subject to clean-up using OASIS HLB solid phase extraction. Separation was achieved on a Hypercarb 100 mm x 2.1 mm x 5 microm column. Mobile phase was: 90/10 acetonitrile/0.1% formic acid in water; flow rate was 600 microL min(-1). The method allowed the rapid identification and confirmation of the five glucocorticosteroids according to the criteria laid down in Commission Decision 2002/657/EC. Matrix calibration curves for all compounds were linear in the interval 0.0 MRL to 2.0 MRL with a correlation coefficient (r(2)) higher than 0.96. Relative recoveries ranged from 97% for betamethasone to 111% for prednisolone. Precision at the MRL ranged from 3.8% for prednisolone to 13.8% for betamethasone. Decision limits, CCalpha, and detection capability, CCbeta have been calculated for all compounds. PMID:17386789

  13. A new method for direct total OH reactivity measurements using a fast Gas Chromatographic Photo-Ionization Detector (GC-PID)

    NASA Astrophysics Data System (ADS)

    Nölscher, A. C.; Sinha, V.; Bockisch, S.; Klüpfel, T.; Williams, J.

    2012-04-01

    The primary and most important oxidant in the troposphere is the hydroxyl radical (OH). Currently the atmospheric sinks of OH are poorly constrained. One way to characterize the overall sink term of OH is to measure directly the ambient loss rate of OH, the total OH reactivity. The first direct measurements of total OH reactivity were performed using laser induced fluorescence (LIF) [1], [2]. Recently a new method for determining OH reactivity was developed called the comparative reactivity method (CRM) [3]. The measurement principle is based on a competitive reaction between a reactive molecule not normally present in air with OH, and atmospheric OH reactive molecules with OH. The reactive molecule (X), is passed through a Teflon coated glass reactor and its concentration is monitored with a suitable detector. OH radicals are then introduced into the reactor at a constant rate to react with X, first in the presence of zero air and then in the presence of ambient air containing OH reactive species. Comparing the amount of X exiting the reactor with and without the competing ambient air molecules directly provides the atmospheric total OH reactivity. In the first version of this set up, molecule X is pyrrole (C5H4N) and the detector used is a proton transfer reaction mass spectrometer (PTR-MS). In comparison to the original LIF based system, the PTR-MS has the advantage of being smaller, less expensive, and commercially available. However, using the PTR-MS for total OH reactivity measurements prevents it from probing the broad variety of volatile organic compounds in ambient air. Moreover, even smaller, less expensive and more portable detectors are available. This work examines the potential for a GC-PID in order to make the total OH reactivity measurement accessible to more practitioners. This study presents measurements of total OH reactivity with a custom built GC-PID (VOC-Analyzer from IUT-Berlin, now ENIT (Environics-IUT GmbH))[4]. The GC-PID is small (260

  14. Concepts, Methods, and Data Sources for Cumulative Health Risk Assessment of Multiple Chemicals, Exposures and Effects: A Resource Document (Final Report)

    EPA Science Inventory

    This final report is a resource document that provides concepts, methods and data sources to assist in the conduct of multi-chemical, population-focused cumulative risk assessments. It is not guidance, but rather a presentation of information that could assist in the development ...

  15. An Efficient High-performance Liquid Chromatography Combined with Electrospray Ionization Tandem Mass Spectrometry Method to Elaborate the Changes of Components Between the Raw and Processed Radix Aconitum kusnezoffii

    PubMed Central

    Wang, Beibei; Ji, Jiaojiao; Zhao, Shuang; Dong, Jie; Tan, Peng; Na, Shengsang; Liu, Yonggang

    2016-01-01

    Background: Crude radix Aconitum kusnezoffii (RAK) has great toxicity. Traditional Chinese medicine practice proved that processing may decrease its toxicity. In our previous study, we had established a new method of RAK processing (Paozhi). However, the mechanism is yet not perfect. Objective: To explore the related mechanism of processing through comparing the chemical contents. Materials and Methods: A new processing method of RAK named stoving (Hong Zhi) was used. In particular, RAK was stored at 110°C for 8 h, and then high performance liquid chromatography combined with electrospray ionization tandem mass spectrometry (HPLC-ESI-MSn) was developed for the detection of the alkaloids of the crude and processed RAK decoction pieces. Results: Thirty components of the crude RAK were discovered, among which, 23 alkaloids were identified. Meanwhile, 23 ingredients were detected in the processed RAK decoction pieces, among which, 20 alkaloids were determined yet. By comparison, eight alkaloids were found in both crude and processed RAK decoction pieces, 15 alkaloids were not found in the crude RAK, however, 10 new constituents yield after processing, which are 10-OH-hypaconine, 10-OH-mesaconine, isomer of bullatine A, 14-benzoyl-10-OH-mesaconine, 14-benzoyl-10-OH-aconine, 14-benzoyl-10-OH-hypaconine, dehydrated aconitine, 14-benzoylaconine, chuanfumine, dehydrated mesaconitine. Conclusion: The present study showed that significant change of alkaloids was detected in RAK before and after processing. Among them, the highly toxic diester alkaloids decreased and the less toxic monoester alkaloids increased. Moreover, the concentration changes significantly. HPLC-ESI-MSn are Efficient to elaborate the mechanism of reduction of toxicity and enhancement efficacy after processing. SUMMARY Stoving is a simple and effective method for the processing of radix Aconitum kusnezoffii.In the positive mode, the characteristic fragmentations of Aconitum alkaloids were obtained

  16. Laser-induced volatilization and ionization of microparticles

    NASA Technical Reports Server (NTRS)

    Sinha, M. P.

    1984-01-01

    A method for the laser vaporization and ionization of individual micron-size particles is presented whereby a particle is ionized by a laser pulse while in flight in the beam. Ionization in the beam offers a real-time analytical capability and eliminates any possible substrate-sample interferences during an analysis. An experimental arrangement using a high-energy Nd-YAG laser is described, and results are presented for ions generated from potassium biphthalate particles (1.96 micron in diameter). The method proposed here is useful for the chemical analysis of aerosol particles by mass spectrometry and for other spectroscopic and chemical kinetic studies.

  17. Signatures of bound-state-assisted nonsequential double ionization

    SciTech Connect

    Sukiasyan, Suren; McDonald, Chris; Van Vlack, Cole; Destefani, Carlos; Fennel, Thomas; Brabec, Thomas; Ivanov, Misha

    2009-07-15

    The time-dependent multiconfiguration Hartree method is optimized for intense laser dynamics and applied to nonsequential double ionization in a two-electron diatomic model molecule with two dimensions per electron. The efficiency of our method brings these calculations from the realm of large scale computation facilities to single processor machines. The resulting two-electron spectrum exhibits pronounced signatures from which the ionic bound states involved in nonsequential double ionization are retrieved with the help of a semiclassical model. A mechanism for the ionization dynamics is suggested.

  18. Field-free molecular alignment for measuring ionization probability

    NASA Astrophysics Data System (ADS)

    Loriot, V.; Hertz, E.; Lavorel, B.; Faucher, O.

    2008-01-01

    We have shown in a recent letter (Loriot et al 2006 Opt. Lett. 31 2897) the possibility of determining the ionization probability of linear molecules by using an all-optical technique that takes advantage of post-pulse molecular alignment. To that end, we have implemented a 'cross-defocusing' technique producing a signal sensitive to both alignment and ionization. The analysis of the signal provides a quantitative measurement of the ionization probability calibrated with molecular alignment. In the present work, the method is discussed in more detail and applied to the measurement of the ionization probability of N2 as well as to the determination of the ionization ratio between (i) N2 and Ar and (ii) O2 and Xe. We demonstrate in addition a progress in the scheme in order to improve the accuracy at low intensity.

  19. Cross sections for short pulse single and double ionization ofhelium

    SciTech Connect

    Palacios, Alicia; Rescigno, Thomas N.; McCurdy, C. William

    2007-11-27

    In a previous publication, procedures were proposed for unambiguously extracting amplitudes for single and double ionization from a time-dependent wavepacket by effectively propagating for an infinite time following a radiation pulse. Here we demonstrate the accuracy and utility of those methods for describing two-photon single and one-photon double ionization of helium. In particular it is shown how narrow features corresponding to autoionizing states are easily resolved with these methods.

  20. Energy differential cross sections for F9+-impact single and double ionization of He

    NASA Astrophysics Data System (ADS)

    Pindzola, M. S.; Lee, T. G.; Colgan, J.

    2015-07-01

    Time-dependent close-coupling methods are used to calculate energy differential cross sections for the single and double ionization of He by impact with F9+ ions at 4.0 MeV amu-1. Single ionization energy differential cross sections using both a one active electron method and a two active electron method are compared with recent experimental results. Double ionization energy differential cross sections using a two active electron method are presented to guide future experiments.

  1. Rapid multi-residue method for the determination of azinphos methyl, bromopropylate, chlorpyrifos, dimethoate, parathion methyl and phosalone in apricots and peaches by using negative chemical ionization ion trap technology.

    PubMed

    Liapis, Konstantinos S; Aplada-Sarlis, Pipina; Kyriakidis, Nikolaos V

    2003-05-01

    A rapid, selective and sensitive multi-residue method for the determination of six common pesticides in stone fruit samples is described. The proposed method involves the extraction of the pesticides with the use of acetone solvent followed by liquid-liquid partition with a mixture of dichloromethane and light petroleum (40-60 degrees C) and subsequent determination by a gas chromatographic-mass spectrometry system using ion trap technology in negative ion chemical ionization mode. The average percent recoveries of bromopropylate and phosalone in the concentration range 0.2-2.0 mg/kg were 97.3 +/- 6.7 to 120 +/- 1.0%, while the recoveries of chlorpyrifos and parathion methyl examined in the concentration range 0.02-0.2 mg/kg were 95.5 +/- 7.5 to 145 +/- 3.6%, the recoveries of azinphos methyl in the range 0.05-0.5 mg/kg were 74.8 +/- 29.6 to 96.5 +/- 13% and those of dimethoate in the range 0.1-1.0 mg/kg were 73.1 +/- 5.7 to 92.8 +/- 2.8% for n = 3 for all the above pesticides. The high mean recovery (145%) for chlorpyrifos is attributed to a matrix enhancement effect. The limits of quantitation in apricots were 0.01 mg/kg for chlorpyrifos, 0.02 mg/kg for dimethoate and parathion methyl, 0.05 mg/kg for azinphos methyl and phosalone and 0.1 mg/kg for bromopropylate. The usefulness of tandem mass spectrometry for confirmation purposes was also examined. The method was applied successfully to the determination of the target pesticides in 32 samples of stone fruits (apricots and peaches). PMID:12830919

  2. Development of a new multi-residue laser diode thermal desorption atmospheric pressure chemical ionization tandem mass spectrometry method for the detection and quantification of pesticides and pharmaceuticals in wastewater samples.

    PubMed

    Boisvert, Michel; Fayad, Paul B; Sauvé, Sébastien

    2012-11-19

    A new solid phase extraction (SPE) method coupled to a high throughput sample analysis technique was developed for the simultaneous determination of nine selected emerging contaminants in wastewater (atrazine, desethylatrazine, 17β-estradiol, ethynylestradiol, norethindrone, caffeine, carbamazepine, diclofenac and sulfamethoxazole). We specifically included pharmaceutical compounds from multiple therapeutic classes, as well as pesticides. Sample pre-concentration and clean-up was performed using a mixed-mode SPE cartridge (Strata ABW) having both cation and anion exchange properties, followed by analysis by laser diode thermal desorption atmospheric pressure chemical ionization coupled to tandem mass spectrometry (LDTD-APCI-MS/MS). The LDTD interface is a new high-throughput sample introduction method, which reduces total analysis time to less than 15s per sample as compared to minutes with traditional liquid-chromatography coupled to tandem mass spectrometry (LC-MS/MS). Several SPE parameters were evaluated in order to optimize recovery efficiencies when extracting analytes from wastewater, such as the nature of the stationary phase, the loading flow rate, the extraction pH, the volume and composition of the washing solution and the initial sample volume. The method was successfully applied to real wastewater samples from the primary sedimentation tank of a municipal wastewater treatment plant. Recoveries of target compounds from wastewater ranged from 78% to 106%, the limit of detection ranged from 30 to 122ng L(-1) while the limit of quantification ranged from 90 to 370ng L(-1). Calibration curves in the wastewater matrix showed good linearity (R(2)≥0.991) for all target analytes and the intraday and interday coefficient of variation was below 15%, reflecting a good precision. PMID:23140957

  3. Salt Tolerance of Desorption Electrospray Ionization (DESI)

    SciTech Connect

    Jackson, Ayanna U.; Talaty, Nari; Cooks, R G; Van Berkel, Gary J

    2007-01-01

    Suppression of ion intensity in the presence of high salt matrices is common in most mass spectrometry ionization techniques. Desorption electrospray ionization (DESI) is an ionization method that exhibits salt tolerance, and this is investigated. DESI analysis was performed on three different drug mixtures in the presence of 0, 0.2, 2, 5, 10, and 20% NaCl:KCl weight by volume from seven different surfaces. At physiological concentrations individual drugs in each mixture were observed with each surface. Collision-induced dissociation (CID) was used to provide additional confirmation for select compounds. Multiple stage experiments, to MS5, were performed for select compounds. Even in the absence of added salt, the benzodiazepine containing mixture yielded sodium and potassium adducts of carbamazepine which masked the ions of interest. These adducts were eliminated by adding 0.1% 7M ammonium acetate to the standard methanol:water (1:1) spray solvent. Comparison of the salt tolerance of DESI with that of electrospray ionization (ESI) demonstrated much better signal/noise characteristics for DESI in this study. The salt tolerance of DESI was also studied by performing limit of detection and dynamic range experiments. Even at a salt concentration significantly above physiological concentrations, select surfaces were effective in providing spectra that allowed the ready identification of the compounds of interest. The already high salt tolerance of DESI can be optimized further by appropriate choices of surface and spray solution.

  4. Collisional Ionization Equilibrium for Optically Thin Plasmas

    NASA Technical Reports Server (NTRS)

    Bryans, P.; Mitthumsiri, W.; Savin, D. W.; Badnell, N. R.; Gorczyca, T. W.; Laming, J. M.

    2006-01-01

    Reliably interpreting spectra from electron-ionized cosmic plasmas requires accurate ionization balance calculations for the plasma in question. However, much of the atomic data needed for these calculations have not been generated using modern theoretical methods and their reliability are often highly suspect. We have utilized state-of-the-art calculations of dielectronic recombination (DR) rate coefficients for the hydrogenic through Na-like ions of all elements from He to Zn. We have also utilized state-of-the-art radiative recombination (RR) rate coefficient calculations for the bare through Na-like ions of all elements from H to Zn. Using our data and the recommended electron impact ionization data of Mazzotta et al. (1998), we have calculated improved collisional ionization equilibrium calculations. We compare our calculated fractional ionic abundances using these data with those presented by Mazzotta et al. (1998) for all elements from H to Ni, and with the fractional abundances derived from the modern DR and RR calculations of Gu (2003a,b, 2004) for Mg, Si, S, Ar, Ca, Fe, and Ni.

  5. Optimizing sequence coverage for a moderate mass protein in nano-electrospray ionization quadrupole time-of-flight mass spectrometry.

    PubMed

    Matsuda, Ryan; Kolli, Venkata; Woods, Megan; Dodds, Eric D; Hage, David S

    2016-09-15

    Sample pretreatment was optimized to obtain high sequence coverage for human serum albumin (HSA, 66.5 kDa) when using nano-electrospray ionization quadrupole time-of-flight mass spectrometry (nESI-Q-TOF-MS). Use of the final method with trypsin, Lys-C, and Glu-C digests gave a combined coverage of 98.8%. The addition of peptide fractionation resulted in 99.7% coverage. These results were comparable to those obtained previously with matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS). The sample pretreatment/nESI-Q-TOF-MS method was also used with collision-induced dissociation to analyze HSA digests and to identify peptides that could be employed as internal mass calibrants in future studies of modifications to HSA. PMID:27320213

  6. Ionizing radiation detector

    DOEpatents

    Thacker, Louis H.

    1990-01-01

    An ionizing radiation detector is provided which is based on the principle of analog electronic integration of radiation sensor currents in the sub-pico to nano ampere range between fixed voltage switching thresholds with automatic voltage reversal each time the appropriate threshold is reached. The thresholds are provided by a first NAND gate Schmitt trigger which is coupled with a second NAND gate Schmitt trigger operating in an alternate switching state from the first gate to turn either a visible or audible indicating device on and off in response to the gate switching rate which is indicative of the level of radiation being sensed. The detector can be configured as a small, personal radiation dosimeter which is simple to operate and responsive over a dynamic range of at least 0.01 to 1000 R/hr.

  7. Ionized cluster beam deposition

    NASA Technical Reports Server (NTRS)

    Kirkpatrick, A. R.

    1983-01-01

    Ionized Cluster Beam (ICB) deposition, a new technique originated by Takagi of Kyoto University in Japan, offers a number of unique capabilities for thin film metallization as well as for deposition of active semiconductor materials. ICB allows average energy per deposited atom to be controlled and involves impact kinetics which result in high diffusion energies of atoms on the growth surface. To a greater degree than in other techniques, ICB involves quantitative process parameters which can be utilized to strongly control the characteristics of films being deposited. In the ICB deposition process, material to be deposited is vaporized into a vacuum chamber from a confinement crucible at high temperature. Crucible nozzle configuration and operating temperature are such that emerging vapor undergoes supercondensation following adiabatic expansion through the nozzle.

  8. Multiphoton ionization of Uracil

    NASA Astrophysics Data System (ADS)

    Prieto, Eladio; Martinez, Denhi; Guerrero, Alfonso; Alvarez, Ignacio; Cisneros, Carmen

    2016-05-01

    Multiphoton ionization and dissociation of Uracil using a Reflectron time of flight spectrometer was performed along with radiation from the second harmonic of a Nd:YAG laser. Uracil is one of the four nitrogen bases that belong to RNA. The last years special interest has been concentrated on the study of the effects under UV radiation in nucleic acids1 and also in the role that this molecule could have played in the origin and development of life on our planet.2 The MPI mass spectra show that the presence and intensity of the resulting ions strongly depend on the density power. The identification of the ions in the mass spectra is presented. The results are compared with those obtained in other laboratories under different experimental conditions and some of them show partial agreement.3 The present work was supported by CONACYT-Mexico Grant 165410 and DGAPA UNAM Grant IN101215 and IN102613.

  9. Electron-Atom Ionization Calculations using Propagating Exterior Complex Scaling

    NASA Astrophysics Data System (ADS)

    Bartlett, Philip

    2007-10-01

    The exterior complex scaling method (Science 286 (1999) 2474), pioneered by Rescigno, McCurdy and coworkers, provided highly accurate ab initio solutions for electron-hydrogen collisions by directly solving the time-independent Schr"odinger equation in coordinate space. An extension of this method, propagating exterior complex scaling (PECS), was developed by Bartlett and Stelbovics (J. Phys. B 37 (2004) L69, J. Phys. B 39 (2006) R379) and has been demonstrated to provide computationally efficient and accurate calculations of ionization and scattering cross sections over a large range of energies below, above and near the ionization threshold. An overview of the PECS method for three-body collisions and the computational advantages of its propagation and iterative coupling techniques will be presented along with results of: (1) near-threshold ionization of electron-hydrogen collisions and the Wannier threshold laws, (2) scattering cross section resonances below the ionization threshold, and (3) total and differential cross sections for electron collisions with excited targets and hydrogenic ions from low through to high energies. Recently, the PECS method has been extended to solve four-body collisions using time-independent methods in coordinate space and has initially been applied to the s-wave model for electron-helium collisions. A description of the extensions made to the PECS method to facilitate these significantly more computationally demanding calculations will be given, and results will be presented for elastic, single-excitation, double-excitation, single-ionization and double-ionization collisions.

  10. Programming Method and Response Mode in a Visual-Oral Task. Final Report, October 1961-October 1963.

    ERIC Educational Resources Information Center

    Csanyi, Attila P.; And Others

    Programing methods and response modes were investigated to determine effective training methods. The identification and pronunciation of phonetic symbols were taught using two different methods of programing (prompting and confirmation) and two methods of response (overt and covert). Achievement was measured on both a multiple choice test and a…

  11. Amorphous silicon ionizing particle detectors

    DOEpatents

    Street, R.A.; Mendez, V.P.; Kaplan, S.N.

    1988-11-15

    Amorphous silicon ionizing particle detectors having a hydrogenated amorphous silicon (a--Si:H) thin film deposited via plasma assisted chemical vapor deposition techniques are utilized to detect the presence, position and counting of high energy ionizing particles, such as electrons, x-rays, alpha particles, beta particles and gamma radiation. 15 figs.

  12. Amorphous silicon ionizing particle detectors

    DOEpatents

    Street, Robert A.; Mendez, Victor P.; Kaplan, Selig N.

    1988-01-01

    Amorphous silicon ionizing particle detectors having a hydrogenated amorphous silicon (a--Si:H) thin film deposited via plasma assisted chemical vapor deposition techniques are utilized to detect the presence, position and counting of high energy ionizing particles, such as electrons, x-rays, alpha particles, beta particles and gamma radiation.

  13. Rapid measurement of phytosterols in fortified food using gas chromatography with flame ionization detection.

    PubMed

    Duong, Samantha; Strobel, Norbert; Buddhadasa, Saman; Stockham, Katherine; Auldist, Martin; Wales, Bill; Orbell, John; Cran, Marlene

    2016-11-15

    A novel method for the measurement of total phytosterols in fortified food was developed and tested using gas chromatography with flame ionization detection. Unlike existing methods, this technique is capable of simultaneously extracting sterols during saponification thus significantly reducing extraction time and cost. The rapid method is suitable for sterol determination in a range of complex fortified foods including milk, cheese, fat spreads, oils and meat. The main enhancements of this new method include accuracy and precision, robustness, cost effectiveness and labour/time efficiencies. To achieve these advantages, quantification and the critical aspects of saponification were investigated and optimised. The final method demonstrated spiked recoveries in multiple matrices at 85-110% with a relative standard deviation of 1.9% and measurement uncertainty value of 10%. PMID:27283669

  14. Ionization detection system for aerosols

    DOEpatents

    Jacobs, Martin E.

    1977-01-01

    This invention relates to an improved smoke-detection system of the ionization-chamber type. In the preferred embodiment, the system utilizes a conventional detector head comprising a measuring ionization chamber, a reference ionization chamber, and a normally non-conductive gas triode for discharging when a threshold concentration of airborne particulates is present in the measuring chamber. The improved system utilizes a measuring ionization chamber which is modified to minimize false alarms and reductions in sensitivity resulting from changes in ambient temperature. In the preferred form of the modification, an annular radiation shield is mounted about the usual radiation source provided to effect ionization in the measuring chamber. The shield is supported by a bimetallic strip which flexes in response to changes in ambient temperature, moving the shield relative to the source so as to vary the radiative area of the source in a manner offsetting temperature-induced variations in the sensitivity of the chamber.

  15. The effect of recombination radiation on the temperature and ionization state of partially ionized gas

    NASA Astrophysics Data System (ADS)

    Raičević, Milan; Pawlik, Andreas H.; Schaye, Joop; Rahmati, Alireza

    2014-01-01

    A substantial fraction of all ionizing photons originate from radiative recombinations. However, in radiative transfer calculations this recombination radiation is often assumed to be absorbed `on-the-spot' because for most methods the computational cost associated with the inclusion of gas elements as sources is prohibitive. We present a new, CPU and memory efficient implementation for the transport of ionizing recombination radiation in the TRAPHIC radiative transfer scheme. TRAPHIC solves the radiative transfer equation by tracing photon packets at the speed of light and in a photon-conserving manner in spatially adaptive smoothed particle hydrodynamics simulations. Our new implementation uses existing features of the TRAPHIC scheme to add recombination radiation at no additional cost in the limit in which the fraction of the simulation box filled with radiation approaches 1. We test the implementation by simulating an H II region in photoionization equilibrium and comparing to reference solutions presented in the literature, finding excellent agreement. We apply our implementation to discuss the evolution of the H II region to equilibrium. We show that the widely used case A and B approximations yield accurate ionization profiles only near the source and near the ionization front, respectively. We also discuss the impact of recombination radiation on the geometry of shadows behind optically thick absorbers. We demonstrate that the shadow region may be completely ionized by the diffuse recombination radiation field and discuss the important role of heating by recombination radiation in the shadow region.

  16. Calculating Relative Ionization Probabilities of Plutonium for Resonance Ionization Mass Spectrometry to Support Nuclear Forensic Investigations

    NASA Astrophysics Data System (ADS)

    Lensegrav, Craig; Smith, Craig; Isselhardt, Brett

    2015-03-01

    Ongoing work seeks to apply the technology of Resonance Ionization Mass Spectrometry (RIMS) to problems related to nuclear forensics and, in particular, to the analysis and quantification of debris from nuclear detonations. As part of this effort, modeling and simulation methods are being applied to analyze and predict the potential for ionization by laser excitation of isotopes of both uranium and plutonium. Early work focused on the ionization potential of isotopes of uranium, and the present effort has expanded and extended the previous work by identifying and integrating new data for plutonium isotopes. In addition to extending the effort to this important new element, we have implemented more accurate descriptions of the spatial distribution of the laser beams to improve the accuracy of model predictions compared with experiment results as well as an ability to readily incorporate new experimental data as they become available. The model is used to estimate ionization cross sections and to compare relative excitation on two isotopes as a function of wavelength. This allows the study of sensitivity of these measurements to fluctuations in laser wavelength, irradiance, and bandwidth. We also report on initial efforts to include predictions of americium ionization probabilities into our modeling package. I would like to thank my co-authors, Gamani Karunasiri and Fabio Alves. My success is a product of their support and guidance.

  17. Description of the final instar larva of Orthetrum borneense Kimmins, 1936 (Odonata, Libellulidae), using rearing and molecular methods.

    PubMed

    Steinhoff, Philip O M; Butler, Stephen G; Dow, Rory A

    2016-01-01

    The final instar larva of Orthetrum borneense Kimmins, 1936, is described and figured for the first time based on exuviae from three male and six female larvae collected in Sarawak, Borneo (East Malaysia). It is compared with an early instar larva, which was matched to the adult O. borneense by DNA barcoding, and the known larvae of other species of this genus that occur in the region. PMID:27394221

  18. Final LDRD report : development of sample preparation methods for ChIPMA-based imaging mass spectrometry of tissue samples.

    SciTech Connect

    Maharrey, Sean P.; Highley, Aaron M.; Behrens, Richard, Jr.; Wiese-Smith, Deneille

    2007-12-01

    The objective of this short-term LDRD project was to acquire the tools needed to use our chemical imaging precision mass analyzer (ChIPMA) instrument to analyze tissue samples. This effort was an outgrowth of discussions with oncologists on the need to find the cellular origin of signals in mass spectra of serum samples, which provide biomarkers for ovarian cancer. The ultimate goal would be to collect chemical images of biopsy samples allowing the chemical images of diseased and nondiseased sections of a sample to be compared. The equipment needed to prepare tissue samples have been acquired and built. This equipment includes an cyro-ultramicrotome for preparing thin sections of samples and a coating unit. The coating unit uses an electrospray system to deposit small droplets of a UV-photo absorbing compound on the surface of the tissue samples. Both units are operational. The tissue sample must be coated with the organic compound to enable matrix assisted laser desorption/ionization (MALDI) and matrix enhanced secondary ion mass spectrometry (ME-SIMS) measurements with the ChIPMA instrument Initial plans to test the sample preparation using human tissue samples required development of administrative procedures beyond the scope of this LDRD. Hence, it was decided to make two types of measurements: (1) Testing the spatial resolution of ME-SIMS by preparing a substrate coated with a mixture of an organic matrix and a bio standard and etching a defined pattern in the coating using a liquid metal ion beam, and (2) preparing and imaging C. elegans worms. Difficulties arose in sectioning the C. elegans for analysis and funds and time to overcome these difficulties were not available in this project. The facilities are now available for preparing biological samples for analysis with the ChIPMA instrument. Some further investment of time and resources in sample preparation should make this a useful tool for chemical imaging applications.

  19. Electrostatic-spray ionization mass spectrometry.

    PubMed

    Qiao, Liang; Sartor, Romain; Gasilova, Natalia; Lu, Yu; Tobolkina, Elena; Liu, Baohong; Girault, Hubert H

    2012-09-01

    An electrostatic-spray ionization (ESTASI) method has been used for mass spectrometry (MS) analysis of samples deposited in or on an insulating substrate. The ionization is induced by a capacitive coupling between an electrode and the sample. In practice, a metallic electrode is placed close to but not in direct contact with the sample. Upon application of a high voltage pulse to the electrode, an electrostatic charging of the sample occurs leading to a bipolar spray pulse. When the voltage is positive, the bipolar spray pulse consists first of cations and then of anions. This method has been applied to a wide range of geometries to emit ions from samples in a silica capillary, in a disposable pipet tip, in a polymer microchannel, or from samples deposited as droplets on a polymer plate. Fractions from capillary electrophoresis were collected on a polymer plate for ESTASI MS analysis. PMID:22876737

  20. Correlation in double ionization of He by ultrashort pulses

    NASA Astrophysics Data System (ADS)

    Feist, Johannes

    2008-05-01

    Double ionization of helium has long been of considerable interest in atomic physics since it provides insight into the role of electronic correlation in the full three-body Coulomb break-up process, which is of fundamental importance for the understanding of the dynamics in more complex atoms. The recent availability of attosecond XUV pulses allows to directly probe and possibly control the temporal structure of the ionization process. We have implemented an ab initio simulation of the interaction of ultrashort laser pulses with a helium atom. The wave function is represented in a time-dependent close- coupling (TDCC) scheme and time integration is performed utilizing the Arnoldi-Lanczos method. The spatial discretization employs an FEDVR basis, which lends itself to effective parallelization. We will present results on two-photon double ionization of He by ultrashort pulses over a wide range of photon energies. At low energies only non-sequential double ionization is possible (where both electrons share the energy of the photons, and consequently have to be ionized within a short period). For photon energies above 54.4,V (the ionization potential of the He^+ ground state), sequential double ionization is allowed. This process proceeds in two steps -- single ionization of He followed by ionization of the remaining He^+ ion. By using attosecond XUV pulses, these two separated stages of the sequential process are confined to within a short time interval of each other. We show that the angular distributions of the emitted electrons reveal the signature of a non-sequential process under the condition that sufficiently short pulses are used, while for longer pulses the sequential process completely dominates. The correlation time for double ionization can thus be directly observed using attosecond XUV pulses. This work was performed in collaboration with S. Nagele, R. Pazourek, E. Persson, B. I. Schneider, L. A. Collins, and J. Burgd"orfer.

  1. Influence of ionization on ultrafast gas-based nonlinear fiber optics.

    PubMed

    Chang, W; Nazarkin, A; Travers, J C; Nold, J; Hölzer, P; Joly, N Y; Russell, P St J

    2011-10-10

    We numerically investigate the effect of ionization on ultrashort high-energy pulses propagating in gas-filled kagomé-lattice hollow-core photonic crystal fibers by solving an established uni-directional field equation. We consider the dynamics of two distinct regimes: ionization induced blue-shift and resonant dispersive wave emission in the deep-UV. We illustrate how the system evolves between these regimes and the changing influence of ionization. Finally, we consider the effect of higher ionization stages. PMID:21997110

  2. IEHI: Ionization Equilibrium for Heavy Ions

    NASA Astrophysics Data System (ADS)

    Cranmer, Steven R.

    2015-07-01

    IEHI, written in Fortran, outputs a simple "coronal" ionization equilibrium (i.e., collisional ionization and auto-ionization balanced by radiative and dielectronic recombination) for a plasma at a given electron temperature.

  3. Final report from the Committee on Antimicrobial Susceptibility Testing, Japanese Society of Chemotherapy, on the agar dilution method (2007).

    PubMed

    Nagayama, Ariaki; Yamaguchi, Keizo; Watanabe, Kunitomo; Tanaka, Masatoshi; Kobayashi, Intetsu; Nagasawa, Zenzo

    2008-10-01

    In 1968, the agar dilution method was developed as an independent Japanese method for measuring the minimal inhibitory concentration (MIC) of antimicrobial agents. As this method differed in a few respects from the MIC measurement methods used in other countries, it was revised in 1981, by a committee headed by Susumu Mitsuhashi, and the revised method (Chemotherapy 29:76-79, 1981) has been used since then. In 1979, an agar dilution method for measuring the MIC of anaerobes was developed by a committee chaired by Nozomu Kosakai (Chemotherapy 27:559-561, 1979). In 1990, a committee headed by Sachiko Goto approved a broth microdilution method for nonfastidious bacteria (Chemotherapy 38:102-105, 1990). Later, a committee headed by Atsushi Saito examined media that would be suitable for nonfastidious bacteria and fastidious bacteria, and they endeavored to prepare a broth microdilution method for anaerobic bacteria. In this context, a new broth microdilution method was proposed at the 40th Annual Meeting of the Japanese Society of Chemotherapy (JSC) in Nagoya in 1992, and the proposal was adopted as the standard JSC method after some modification (Chemotherapy 41: 183-189, 1993). The agar dilution method has remained unrevised for approximately 20 years. A proposal to review this method was recently made, and the 2007 Committee on Antimicrobial Susceptibility Testing was formed, comprising the JSC members listed below. Under the auspices of this committee, the method revised in 1981 was reviewed in comparison to the international standard method (Clinical and Laboratory Standards Institute [CLSI] method). PMID:18936894

  4. Accurate quantification of creatinine in serum by coupling a measurement standard to extractive electrospray ionization mass spectrometry

    PubMed Central

    Huang, Keke; Li, Ming; Li, Hongmei; Li, Mengwan; Jiang, You; Fang, Xiang

    2016-01-01

    Ambient ionization (AI) techniques have been widely used in chemistry, medicine, material science, environmental science, forensic science. AI takes advantage of direct desorption/ionization of chemicals in raw samples under ambient environmental conditions with minimal or no sample preparation. However, its quantitative accuracy is restricted by matrix effects during the ionization process. To improve the quantitative accuracy of AI, a matrix reference material, which is a particular form of measurement standard, was coupled to an AI technique in this study. Consequently the analyte concentration in a complex matrix can be easily quantified with high accuracy. As a demonstration, this novel method was applied for the accurate quantification of creatinine in serum by using extractive electrospray ionization (EESI) mass spectrometry. Over the concentration range investigated (0.166 ~ 1.617 μg/mL), a calibration curve was obtained with a satisfactory linearity (R2 = 0.994), and acceptable relative standard deviations (RSD) of 4.6 ~ 8.0% (n = 6). Finally, the creatinine concentration value of a serum sample was determined to be 36.18 ± 1.08 μg/mL, which is in excellent agreement with the certified value of 35.16 ± 0.39 μg/mL. PMID:26759071

  5. The in-gas-jet laser ion source: Resonance ionization spectroscopy of radioactive atoms in supersonic gas jets

    NASA Astrophysics Data System (ADS)

    Kudryavtsev, Yu.; Ferrer, R.; Huyse, M.; Van den Bergh, P.; Van Duppen, P.

    2013-02-01

    New approaches to perform efficient and selective step-wise resonance ionization spectroscopy (RIS) of radioactive atoms in different types of supersonic gas jets are proposed. This novel application results in a major expansion of the in-gas laser ionization and spectroscopy (IGLIS) method developed at KU Leuven. Implementation of resonance ionization in the supersonic gas jet allows to increase the spectral resolution by one order of magnitude in comparison with the currently performed in-gas-cell ionization spectroscopy. Properties of supersonic beams, obtained from the de Laval-, the spike-, and the free jet nozzles that are important for the reduction of the spectral line broadening mechanisms in cold and low density environments are discussed. Requirements for the laser radiation and for the vacuum pumping system are also examined. Finally, first results of high-resolution spectroscopy in the supersonic free jet are presented for the 327.4 nm 3d104s 2S1/2→ 3d104p 2P1/2 transition in the stable 63Cu isotope using an amplified single mode laser radiation.

  6. Pre- and Post-Head Processing for Single- and Double-Scrambled Sentences of a Head-Final Language as Measured by the Eye Tracking Method

    ERIC Educational Resources Information Center

    Tamaoka, Katsuo; Asano, Michiko; Miyaoka, Yayoi; Yokosawa, Kazuhiko

    2014-01-01

    Using the eye-tracking method, the present study depicted pre- and post-head processing for simple scrambled sentences of head-final languages. Three versions of simple Japanese active sentences with ditransitive verbs were used: namely, (1) SO[subscript 1]O[subscript 2]V canonical, (2) SO[subscript 2]O[subscript 1]V single-scrambled, and (3)…

  7. Impact of the codec and various QoS methods on the final quality of the transferred voice in an IP network

    NASA Astrophysics Data System (ADS)

    Slavata, Oldřich; Holub, Jan

    2015-02-01

    This paper deals with an analysis of the relation between the codec that is used, the QoS method, and the final voice transmission quality. The Cisco 2811 router is used for adjusting QoS. VoIP client Linphone is used for adjusting the codec. The criterion for transmission quality is the MOS parameter investigated with the ITU-T P.862 PESQ and P.863 POLQA algorithms.

  8. Influence of solvothermal synthesis conditions in BiSI nanostructures for application in ionizing radiation detectors

    NASA Astrophysics Data System (ADS)

    Aguiar, I.; Mombrú, M.; Pérez Barthaburu, M.; Bentos Pereira, H.; Fornaro, L.

    2016-02-01

    BiSI belongs to the A V B VI C VII chalcohalides group of compounds. These compounds show several interesting properties such as ferroelectricity, piezoelectricity along the c axis, and photoconductivity. Moreover, BiSI is a potential semiconductor material for room-temperature gamma and x-ray detection, given its band gap of 1.57 eV and its high density, 6.41 g cm-3. In this work we present BiSI nanostructures synthesized by the solvothermal method with the intention of using them for ionizing radiation detection. The solvent was varied to study its influence in morphology, particle size and size distribution. Three different conditions were tested, using either water, monoethylene glycol and a mixture of both solvents. Nanostructures were characterized by XRD to determine the phase obtained and reaction completeness; TEM was used to observe nanostructures morphology, size, size distribution and crystallinity; and finally FT-IR diffuse reflectance was used to study monoethylene glycol presence in the samples. Nanorods in the range of 100-200 nm width were obtained in all samples, but round nanoparticles of around 10 nm in diameter were also detected in samples synthesized only with monoethylene glycol. Samples synthesized in monoethylene glycol were used to fabricate pellets to construct detectors. The detectors responded to ionizing radiation and a resistivity in the order of 1013 Ω cm was estimated. This work proposes, to our knowledge, the first study of BiSI for its application in ionizing radiation detection.

  9. Theory of the Protein Equilibrium Population Snapshot by H/D Exchange Electrospray Ionization Mass Spectrometry (PEPS-HDX-ESI-MS) Method used to obtain Protein Folding Energies/Rates and Selected Supporting Experimental Evidence

    PubMed Central

    Liyanage, Rohana; Devarapalli, Nagarjuna; Pyland, Derek B.; Puckett, Latisha M.; Phan, N. H.; Starch, Joel A.; Okimoto, Mark R.; Gidden, Jennifer; Stites, Wesley E.; Lay, Jackson O.

    2012-01-01

    Protein equilibrium snapshot by hydrogen/deuterium exchange electrospray ionization mass spectrometry (PEPS-HDX-ESI-MS or PEPS) is a method recently introduced for estimating protein folding energies and rates. Herein we describe the basis for this method using both theory and new experiments. Benchmark experiments were conducted using ubiquitin because of the availability of reference data for folding and unfolding rates from NMR studies. A second set of experiments was also conducted to illustrate the surprising resilience of the PEPS to changes in HDX time, using staphylococcal nuclease and time frames ranging from a few seconds to several minutes. Theory suggests that PEPS experiments should be conducted at relatively high denaturant concentrations, where the protein folding/unfolding rates are slow with respect to HDX and the life times of both the closed and open states are long enough to be sampled experimentally. Upon deliberate denaturation, changes in folding/unfolding are correlated with associated changes in the ESI-MS signal upon fast HDX. When experiments are done quickly, typically within a few seconds, ESI-MS signals, corresponding to the equilibrium population of the native (closed) and denatured (open) states can both be detected. The interior of folded proteins remains largely un-exchanged. Amongst MS methods, the simultaneous detection of both states in the spectrum is unique to PEPS and provides a “snapshot” of these populations. The associated ion intensities are used to estimate the protein folding equilibrium constant (or the free energy change, ΔG). Linear extrapolation method (LEM) plots of derived ΔG values for each denaturant concentration can then be used to calculate ΔG in the absence of denaturant, ΔGH2O. In accordance with the requirement for detection of signals for both the folded and unfolded states, this theoretical framework predicts that PEPS experiments work best at the middle of the denaturation curve where natured

  10. Laboratory development and field evaluation of a generic method for sampling and analysis of isocyanates. Revised final report

    SciTech Connect

    McGaughey, J.F.; Foster, S.C.; Merrill, R.G.

    1995-09-01

    The U.S. Environmental Protection Agency (EPA), under the authority of Title III of the Clean Air Act Amendments (CAAA) of 1990, requires the identification and validation of sampling and analytical methods for the isocyanate compounds which are listed among the 189 hazardous air pollutants identified in Title III. In all, three field tests were performed to accomplish the isocyanate field evaluation. The objective of this work was to develop and evaluate the isocyanate sampling and analytical test method through field testing at operating stationary sources. The method was evaluated by collecting flue gas samples for the analysis of the individual isocyanate and evaluating the data for bias and precision. EPA Method 301, Field Validation of Pollutant Measurement Methods from Various Waste Media, was used as the model for the experimental design of this method evaluation project.

  11. Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential

    SciTech Connect

    Krause, Pascal; Sonk, Jason A.; Schlegel, H. Bernhard

    2014-05-07

    Ionization rates of molecules have been modeled with time-dependent configuration interaction simulations using atom centered basis sets and a complex absorbing potential. The simulations agree with accurate grid-based calculations for the ionization of hydrogen atom as a function of field strength and for charge resonance enhanced ionization of H{sub 2}{sup +} as the bond is elongated. Unlike grid-based methods, the present approach can be applied to simulate electron dynamics and ionization in multi-electron polyatomic molecules. Calculations on HCl{sup +} and HCO{sup +} demonstrate that these systems also show charge resonance enhanced ionization as the bonds are stretched.

  12. Triple Differential Cross sections and Nuclear Recoil in Two-Photon Double Ionization of Helium

    SciTech Connect

    Horner, Daniel A.; McCurdy, C. William; Rescigno, Thomas N

    2008-04-29

    Triple differential cross sections (TDCS) for two-photon double ionization of helium are calculated using the method of exterior complex scaling both above and below the threshold for sequential ionization (54.4 eV). It is found that sequential ionization produces characteristic behavior in the TDCS that identifies that process when it is in competition with nonsequential ionization. Moreover we see the signature in the TDCS and nuclear recoil cross sections of"virtual sequential ionization" below the threshold for the sequential process.

  13. Numerical methods for matrix computations using arrays of processors. Final report, 15 August 1983-15 October 1986

    SciTech Connect

    Golub, G.H.

    1987-04-30

    The basic objective of this project was to consider a large class of matrix computations with particular emphasis on algorithms that can be implemented on arrays of processors. In particular, methods useful for sparse matrix computations were investigated. These computations arise in a variety of applications such as the solution of partial differential equations by multigrid methods and in the fitting of geodetic data. Some of the methods developed have already found their use on some of the newly developed architectures.

  14. Exchange distortion and postcollision interaction for intermediate-energy electron-impact ionization of argon

    SciTech Connect

    Prideaux, A.; Madison, D.H.; Bartschat, K.

    2005-09-15

    Measurements of fully differential cross sections for electron impact ionization of atoms have been performed for over 30 years. However, only within the last ten years has agreement between experiment and theory been achieved for ionization of hydrogen and helium. For the heavier inert gases, reasonably good agreement between experiment and theory has only been achieved for high incident energies while serious discrepancies are common for intermediate and low incident energies. It is believed that a major source of the problem stems from an improper/inadequate treatment of exchange distortion (ED) and the effects of post-collision interactions (PCIs). In this paper, two different methods for including ED are examined--one based upon the R matrix (close-coupling) approach and one originating from the single-configuration Hartree-Fock approach. In general, these two methods predict significant, but different, ED effects. The importance of PCI is studied by including the final-state Coulomb interaction directly in the final-state wave function. This procedure guarantees that PCI effects will be included to all orders of perturbation theory. For intermediate energies, PCI is an important effect and leads to an overall improvement in the agreement between experiment and theory.

  15. Exchange distortion and postcollision interaction for intermediate-energy electron-impact ionization of argon

    NASA Astrophysics Data System (ADS)

    Prideaux, A.; Madison, D. H.; Bartschat, K.

    2005-09-01

    Measurements of fully differential cross sections for electron impact ionization of atoms have been performed for over 30 years. However, only within the last ten years has agreement between experiment and theory been achieved for ionization of hydrogen and helium. For the heavier inert gases, reasonably good agreement between experiment and theory has only been achieved for high incident energies while serious discrepancies are common for intermediate and low incident energies. It is believed that a major source of the problem stems from an improper/inadequate treatment of exchange distortion (ED) and the effects of post-collision interactions (PCIs). In this paper, two different methods for including ED are examined—one based upon the R matrix (close-coupling) approach and one originating from the single-configuration Hartree-Fock approach. In general, these two methods predict significant, but different, ED effects. The importance of PCI is studied by including the final-state Coulomb interaction directly in the final-state wave function. This procedure guarantees that PCI effects will be included to all orders of perturbation theory. For intermediate energies, PCI is an important effect and leads to an overall improvement in the agreement between experiment and theory.

  16. Microwave reflectometer ionization sensor

    NASA Technical Reports Server (NTRS)

    Seals, Joseph; Fordham, Jeffrey A.; Pauley, Robert G.; Simonutti, Mario D.

    1993-01-01

    The development of the Microwave Reflectometer Ionization Sensor (MRIS) Instrument for use on the Aeroassist Flight Experiment (AFE) spacecraft is described. The instrument contract was terminated, due to cancellation of the AFE program, subsequent to testing of an engineering development model. The MRIS, a four-frequency reflectometer, was designed for the detection and location of critical electron density levels in spacecraft reentry plasmas. The instrument would sample the relative magnitude and phase of reflected signals at discrete frequency steps across 4 GHz bandwidths centered at four frequencies: 20, 44, 95, and 140 GHz. The sampled data would be stored for later processing to calculate the distance from the spacecraft surface to the critical electron densities versus time. Four stepped PM CW transmitter receivers were located behind the thermal protection system of the spacecraft with horn antennas radiating and receiving through an insulating tile. Techniques were developed to deal with interference, including multiple reflections and resonance effects, resulting from the antenna configuration and operating environment.

  17. Optical ionization detector

    DOEpatents

    Wuest, Craig R.; Lowry, Mark E.

    1994-01-01

    An optical ionization detector wherein a beam of light is split so that one arm passes through a fiber optics and the other arm passes through a gas-filled region, and uses interferometry to detect density changes in a gas when charged particles pass through it. The gas-filled region of the detector is subjected to a high electric field and as a charged particle traverses this gas region electrons are freed from the cathode and accelerated so as to generate an electron avalanche which is collected on the anode. The gas density is effected by the electron avalanche formation and if the index or refraction is proportional to the gas density the index will change accordingly. The detector uses this index change by modulating the one arm of the split light beam passing through the gas, with respect to the other arm that is passed through the fiber optic. Upon recombining of the beams, interference fringe changes as a function of the index change indicates the passage of charged particles through the gaseous medium.

  18. Optical ionization detector

    DOEpatents

    Wuest, C.R.; Lowry, M.E.

    1994-03-29

    An optical ionization detector wherein a beam of light is split so that one arm passes through a fiber optics and the other arm passes through a gas-filled region, and uses interferometry to detect density changes in a gas when charged particles pass through it. The gas-filled region of the detector is subjected to a high electric field and as a charged particle traverses this gas region electrons are freed from the cathode and accelerated so as to generate an electron avalanche which is collected on the anode. The gas density is effected by the electron avalanche formation and if the index or refraction is proportional to the gas density the index will change accordingly. The detector uses this index change by modulating the one arm of the split light beam passing through the gas, with respect to the other arm that is passed through the fiber optic. Upon recombining of the beams, interference fringe changes as a function of the index change indicates the passage of charged particles through the gaseous medium. 3 figures.

  19. Martian Meteor Ionization Layers

    NASA Technical Reports Server (NTRS)

    Grebowsky, J. M.; Pesnell, W. D.

    1999-01-01

    Small interplanetary grains bombard Mars, like all the solar system planets, and, like all the planets with atmospheres, meteoric ion and atom layers form in the upper atmosphere. We have developed a comprehensive one-dimensional model of the Martian meteoric ionization layer including a full chemical scheme. A persistent layer of magnesium ions should exist around an altitude of 70 km. Unlike the terrestrial case, where the metallic ions are formed via charge-exchange with the ambient ions, Mg(+) in the Martian atmosphere is produced by photoionization. Nevertheless, the predicted metal layer peak densities for Earth and Mars are similar. Diffusion solutions, such as those presented here, should be a good approximation of the metallic ions in regions where the magnetic field is negligible and may provide a significant contribution to the nightside ionosphere. The low ultraviolet absorption of the Martian atmosphere may make Mars an excellent laboratory in which to study meteoric ablation. Resonance lines not seen in the spectra of terrestrial meteors may be visible to a surface observatory in the Martian highlands.

  20. Pulsed helium ionization detection system

    DOEpatents

    Ramsey, Roswitha S.; Todd, Richard A.

    1987-01-01

    A helium ionization detection system is provided which produces stable operation of a conventional helium ionization detector while providing improved sensitivity and linearity. Stability is improved by applying pulsed dc supply voltage across the ionization detector, thereby modifying the sampling of the detectors output current. A unique pulse generator is used to supply pulsed dc to the detector which has variable width and interval adjust features that allows up to 500 V to be applied in pulse widths ranging from about 150 nsec to about dc conditions.

  1. Pulsed helium ionization detection system

    DOEpatents

    Ramsey, R.S.; Todd, R.A.

    1985-04-09

    A helium ionization detection system is provided which produces stable operation of a conventional helium ionization detector while providing improved sensitivity and linearity. Stability is improved by applying pulsed dc supply voltage across the ionization detector, thereby modifying the sampling of the detectors output current. A unique pulse generator is used to supply pulsed dc to the detector which has variable width and interval adjust features that allows up to 500 V to be applied in pulse widths ranging from about 150 nsec to about dc conditions.

  2. Ionizing radiation promotes protozoan reproduction

    SciTech Connect

    Luckey, T.D.

    1986-11-01

    This experiment was performed to determine whether ionizing radiation is essential for maximum growth rate in a ciliated protozoan. When extraneous ionizing radiation was reduced to 0.15 mrad/day, the reproduction rate of Tetrahymena pyriformis was significantly less (P less than 0.01) than it was at near ambient levels, 0.5 or 1.8 mrad/day. Significantly higher growth rates (P less than 0.01) were obtained when chronic radiation was increased. The data suggest that ionizing radiation is essential for optimum reproduction rate in this organism.

  3. An improved high performance liquid chromatography-photodiode array detection-atmospheric pressure chemical ionization-mass spectrometry method for determination of chlorophylls and their derivatives in freeze-dried and hot-air-dried Rhinacanthus nasutus (L.) Kurz.

    PubMed

    Kao, Tsai Hua; Chen, Chia Ju; Chen, Bing Huei

    2011-10-30

    Rhinacanthus nasutus (L.) Kurz, a traditional Chinese herb possessing antioxidant and anti-cancer activities, has been reported to contain functional components like carotenoids and chlorophylls. However, the variety and amount of chlorophylls remain uncertain. The objectives of this study were to develop a high performance liquid chromatography-photodiode array detection-atmospheric pressure chemical ionization-mass spectrometry (HPLC-DAD-APCI-MS) method for determination of chlorophylls and their derivatives in hot-air-dried and freeze-dried R. nasutus. An Agilent Eclipse XDB-C18 column and a gradient mobile phase composed of methanol/N,N-dimethylformamide (97:3, v/v), acetonitrile and acetone were employed to separate internal standard zinc-phthalocyanine plus 12 cholorophylls and their derivatives within 21 min, including chlorophyll a, chlorophyll a', hydroxychlorophyll a, 15-OH-lactone chlorophyll a, chlorophyll b, chlorophyll b', hydroxychlorophyll b, pheophytin a, pheophytin a', hydroxypheophytin a, hydroxypheophytin a' and pheophytin b in hot-air-dried R. nasutus with flow rate at 1 mL/min and detection at 660 nm. But, in freeze-dried R. nasutus, only 4 chlorophylls and their derivatives, including chlorophyll a, chlorophyll a', chlorophyll b and pheophytin a were detected. Zinc-phthalocyanine was found to be an appropriate internal standard to quantify all the chlorophyll compounds. After quantification by HPLC-DAD, both chlorophyll a and pheophytin a were the most abundant in hot-air-dried R. nasutus, while in freeze-dried R. nasutus, chlorophyll a and chlorophyll b dominated. PMID:22063550

  4. Plasmadynamics and ionization kinetics of thermionic energy conversion

    SciTech Connect

    Lawless, J.L. Jr.; Lam, S.H.

    1982-02-01

    To reduce the plasma arc-drop, thermionic energy conversion is studied with both analytical and numerical tools. Simplifications are made in both the plasmadynamic and ionization-recombination theories. These are applied to a scheme proposed presently using laser irradiation to enhance the ionization kinetics of the thermionic plasma and thereby reduce the arc-drop. It is also predicted that it is possible to generate the required laser light from a thermionic-type cesium plasma. The analysis takes advantage of theoretical simplifications derived for the ionization-recombination kinetics. It is shown that large laser ionization enhancements can occur and that collisional cesium recombination lasing is expected. To complement the kinetic theory, a numerical method is developed to solve the thermionic plasma dynamics. To combine the analysis of ionization-recombination kinetics with the plasma dynamics of thermionic conversion, a finite difference computer program is constructed. It is capable of solving for both unsteady and steady thermionic converter behavior including possible laser ionization enhancement or atomic recombination lasing. A proposal to improve thermionic converter performance using laser radiation is considered. In this proposed scheme, laser radiation impinging on a thermionic plasma enhances the ionization process thereby raising the plasma density and reducing the plasma arc-drop. A source for such radiation may possibly be a cesium recombination laser operating in a different thermionic converter. The possibility of this being an energy efficient process is discussed. (WHK)

  5. A Demonstration-Research Project in Curriculum and Methods of Instruction for Elementary Level Mentally Retarded Children. Final Report.

    ERIC Educational Resources Information Center

    Goldstein, Herbert; And Others

    The 2-year demonstration and research project involved 17 experimental (E) and 7 control (C) special class teachers of mentally retarded students (average CA 9-3 and 9-7, average IQ 68 and 65, respectively). All E teachers were given inservice training in a specific teaching curriculum (Social Learning Curriculum) and method (inductive method),…

  6. A PILOT PROGRAM COMPARING COOPERATIVE AND PROJECT METHODS OF TEACHING DISTRIBUTIVE EDUCATION. FINAL REPORT OF PROJECT 301.

    ERIC Educational Resources Information Center

    FERGUSON, EDWARD, JR.

    THE OBJECTIVES OF THE PROGRAM WERE TO DEVELOP (1) A CURRICULUM PATTERN AND INSTRUCTIONAL MATERIALS, CURRICULUM GUIDES, AND TEACHER HANDBOOKS TO BE USED IN THE PROJECT METHOD OF TRAINING STUDENTS IN GRADES 11 AND 12 FOR ENTRY INTO A DISTRIBUTIVE OCCUPATION, (2) TO TRAIN TEACHERS IN THE METHOD, AND (3) TO ESTABLISH PILOT PROGRAMS USING THE PROJECT…

  7. Ionization-based detectors for gas chromatography.

    PubMed

    Poole, Colin F

    2015-11-20

    The gas phase ionization detectors are the most widely used detectors for gas chromatography. The column and makeup gases commonly used in gas chromatography are near perfect insulators. This facilitates the detection of a minute number of charge carriers facilitating the use of ionization mechanisms of low efficiency while providing high sensitivity. The main ionization mechanism discussed in this report are combustion in a hydrogen diffusion flame (flame ionization detector), surface ionization in a plasma (thermionic ionization detector), photon ionization (photoionization detector and pulsed discharge helium ionization detector), attachment of thermal electrons (electron-capture detector), and ionization by collision with metastable helium species (helium ionization detector). The design, response characteristics, response mechanism, and suitability for fast gas chromatography are the main features summarized in this report. Mass spectrometric detection and atomic emission detection, which could be considered as ionization detectors of a more sophisticated and complex design, are not discussed in this report. PMID:25757823

  8. Complex-Kohn Approach to Molecular Ionization by High-Energy Electrons: Application to H2, H2O and CH4

    NASA Astrophysics Data System (ADS)

    Lin, Chih-Yuan; McCurdy, C. W.; Rescigno, T. N.

    2014-05-01

    The complex Kohn variational method, which has been extensively applied to low-energy molecule scattering, is extended to treat molecular ionization by fast electrons under the assumption that the incident and scattered electrons can be described by plane-waves. In contrast to other perturbative approches, the interaction between the slow ejected electron and the residual molecular ion is treated by a close-coupling method and for that we employ the complex Kohn variational method. The formulation reduces to the computation of the continuum generalized oscillation strength, which amounts to a generalization of the molecular photoionization problem to which the Kohn method has been successfully applied. The essential point is that the use of a correct electron-ion scattering wave function as the final state for the ejected electron enables us to treat high-energy electron impact ionization of molecules at the same level of sophistication achieved for atomic targets. We will present fully differential cross sections for ionization of water and methane, as well as for excitation/ionization of H2, along with comparisons to available experimental data. Work performed under the auspices of the US DOE by the LBNL and supported by the U.S. DOE Office of Basic Energy Sciences, Division of Chemical Sciences.

  9. A new method for recognizing quadric surfaces from range data and its application to telerobotics and automation, final phase

    NASA Technical Reports Server (NTRS)

    Mielke, Roland; Dcunha, Ivan; Alvertos, Nicolas

    1994-01-01

    In the final phase of the proposed research a complete top to down three dimensional object recognition scheme has been proposed. The various three dimensional objects included spheres, cones, cylinders, ellipsoids, paraboloids, and hyperboloids. Utilizing a newly developed blob determination technique, a given range scene with several non-cluttered quadric surfaces is segmented. Next, using the earlier (phase 1) developed alignment scheme, each of the segmented objects are then aligned in a desired coordinate system. For each of the quadric surfaces based upon their intersections with certain pre-determined planes, a set of distinct features (curves) are obtained. A database with entities such as the equations of the planes and angular bounds of these planes has been created for each of the quadric surfaces. Real range data of spheres, cones, cylinders, and parallelpipeds have been utilized for the recognition process. The developed algorithm gave excellent results for the real data as well as for several sets of simulated range data.

  10. Response of a forest ecotone to ionizing radiation. Final report

    SciTech Connect

    Murphy, P.G.; Sharitz, R.R.

    1986-05-01

    Compositional and structural characteristics of three forest types, including aspen dominated, maple-birch dominated, and an intervening ecotone (midecotone), were studied before and after irradiation in northern Wisconsin. The cumulative exposure resulting from 3300 hours of point-source gamma irradiation was estimated to be 55 kR at 10 m. In all three areas, the density of seedlings at 10 m was greatly reduced within a year following the 1972 radiation event. In the maple-birch area, seedlings were virtually absent at 10 m until 1982 and 1983 when their numbers were comparable to preirradiation levels, and 1984 when they were more than twice as abundant. In the aspen and midecotone areas, 1984 seedling densities at 10 m were only 42 and 17%, respectively, of the preirradiation levels. Similar but less pronounced seedling trends were observed at 20 m but not beyond that distance. Woody plants of tree stature were eliminated at 10 m in all three areas within two years of irradiation but by 1979 (maple-birch area) and 1982 (midecotone area) this size class was once again represented. By 1984 only the aspen area lacked plants at least 2.5 cm in dbh. In 1984, 12 years subsequent to irradiation, total leaf litter production was 109 and 97% of 1971 preirradiation levels at 10 m in aspen and midecotone areas, respectively. But at 10 m in the maple-birch area, it was only 58% of the preirradiation level.

  11. Final Report: Ionization chemistry of high temperature molecular fluids

    SciTech Connect

    Fried, L E

    2007-02-26

    With the advent of coupled chemical/hydrodynamic reactive flow models for high explosives, understanding detonation chemistry is of increasing importance to DNT. The accuracy of first principles detonation codes, such as CHEETAH, are dependent on an accurate representation of the species present under detonation conditions. Ionic species and non-molecular phases are not currently included coupled chemistry/hydrodynamic simulations. This LDRD will determine the prevalence of such species during high explosive detonations, by carrying out experimental and computational investigation of common detonation products under extreme conditions. We are studying the phase diagram of detonation products such as H{sub 2}O, or NH{sub 3} and mixtures under conditions of extreme pressure (P > 1 GPa) and temperature (T > 1000K). Under these conditions, the neutral molecular form of matter transforms to a phase dominated by ions. The phase boundaries of such a region are unknown.

  12. Non-traditional applications of laser desorption/ionization mass spectrometry

    NASA Astrophysics Data System (ADS)

    McAlpin, Casey R.

    protonated free analyte molecules. Expanded applications of MOLI MS were developed following description of the ionization mechanism. A series of experiments were carried out involving treatment of metal oxide surfaces with reagent molecules to expand MOLI MS and develop enhanced MOLI MS methodologies. It was found that treatment of the metal oxide surface with a small molecule to act as a proton source expanded MOLI MS to analytes which did not form acidic adsorbed species. Proton-source pretreated MOLI MS was then used for the analysis of oils obtained from the fast, anoxic pyrolysis of biomass (py-oil). These samples are complex and produce MOLI mass spectra with many peaks. In this experiment, methods of data reduction including Kendrick mass defects and nominal mass z*-scores, which are commonly used for the study of petroleum fractions, were used to interpret these spectra and identify the major constituencies of py-oils. Through data reduction and collision induced dissociation (CID), homologous series of compounds were rapidly identified. The final chapter involves using metal oxides to catalytically cleave the ester linkage on lipids containing fatty acids in addition to ionization. The cleavage process results in the production of spectra similar to those observed with saponification/methylation. Fatty acid profiles were generated for a variety of micro-organisms to differentiate between bacterial species. (Abstract shortened by UMI.)

  13. Electron-impact ionization of W27 +

    NASA Astrophysics Data System (ADS)

    Pindzola, M. S.; Loch, S. D.

    2016-06-01

    Electron-impact ionization cross sections for W27 + are calculated using a semirelativistic configuration-average distorted-wave (CADW) method. Calculations for direct ionization, excitation autoionization, and branching ratios are compared with recent calculations by Jonauskas et al. [Phys. Rev. A 91, 012715 (2015), 10.1103/PhysRevA.91.012715], who used fully relativistic subconfiguration-average distorted-wave (SCADW) and level-to-level distorted-wave (LLDW) methods. Reasonable agreement is found between the CADW and the recent LLDW calculations for direct ionization of the 4 l (l =0 -1 ,3 ) subshells, but not the 4 d subshell, and between the CADW and recent SCADW-LLDW calculations for excitation autoionization of the 4 l (l =0 -2 ) subshells. Reasonable agreement is also found between the CADW and the recent SCADW calculations, including branching ratios, but both differ from the recent LLDW calculations. Additional CADW calculations are made for excitation autoionization, including branching ratios involving the important 3 l (l =1 -2 ) subshells, not examined by Jonauskas et al. [Phys. Rev. A 91, 012715 (2015), 10.1103/PhysRevA.91.012715].

  14. Theoretical studies of highly ionized species

    NASA Astrophysics Data System (ADS)

    Dalgarno, A.; Victor, G. A.

    1980-10-01

    The calculations of the charge transfer recombination and ionization rate coefficients for a wide range of ionic systems in collision with hydrogen and helium at thermal energies were completed. For the carbon ions in hydrogen, the calculations were extended to energies of 100 ev. The importance of the processes in ionized plasmas was demonstrated by studies of the solar corona and of shock waves. Preliminary results were obtained on cross sections for the excitation of fine structure transitions by proton impacts. The mechanisms leading to the photodissociation of alkali metal dimers were identified and quantitative predictions were made for Li2. Calculations using the model potential method of properties of the Cu and Zn sequences were brought to a conclusion. Applications of the relativistic random phase approximation were made to the calculation of photoionization cross sections of magnesium-like and zinc-like ions and of oscillator strengths of mercury.

  15. Atomic tunneling ionization in a photon picture

    NASA Astrophysics Data System (ADS)

    Wang, Yujun; Esry, B. D.

    2015-05-01

    Above-threshold ionization (ATI) and high-harmonic generation (HHG) are studied by the photon-phase formalism in the tunneling regime. Different from the commonly used three-step model for understanding such strong-field phenomena, we show that each order of the ATI or HHG peaks is strongly associated with a single ``photon channel'' in the photon-phase picture. This simplicity allows an identification of pathways for each of the orders. This picture not only provides a convenient means to understand the electron dynamics in the strong field, but also gives insights that may help engineer laser pulses to manipulate the output of the ATI or HHG. We apply this method to quantify the strong-field-induced ionization threshold shift and study the carrier-envelope phase dependence of the HHG. Supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy

  16. Ionization Phenomena in Ion-Atom Collisions

    NASA Astrophysics Data System (ADS)

    Deveney, Edward Francis

    Two many-electron ion-atom collision systems are used to investigate atomic and molecular structure and collisional interactions. Electrons emitted from MeV/u C^{3+} projectile target -atom collisions were measured with a high-resolution position -sensitive electron spectrometer at Oak Ridge National Laboratory. The electrons are predominantly ionized by direct projectile -target interactions or autoionizing (AI) from doubly excited AI levels of the ion which were excited in the collision. The energy dependence of directly scattered target electrons, binary-encounter electrons (BEE), is investigated and compared with theory. AI levels of the projectile 1s to nl single electron excited series, (1s2snl) n = 2,3,4,....infty, including the series limit are identified uniquely using energy level calculations. Original Auger yield calculations using a code by Cowan were used to discover a 1/{n^3} scaling in intensities of Auger peaks in the aforementioned series. This is explained using scattering theory. A nonstatistical population of the terms in the (1s2s2l) configuration was identified and investigated as a function of the beam energy and for four different target atoms. Two electron excited configurations are identified and investigated. The angular distribution of a correlated transfer and excitation AI state is measured and compared to theory. The final scattered charge state distributions of Kr^ {n+}, n = 1, 2, 3, 4, 5, projectiles are measured following collisions with Kr targets in the Van de Graaff Laboratory here at The University of Connecticut. Average scattered charge states as high as 12 are observed. It appears that these electrons are ionized during the lifetime of the quasimolecular state but a complete picture of the ionization mechanism(s) is not known. Calculations using a statistical model of ionization, modified in several ways, are compared with the experimental results to see if it is possible to isolate whether or not the electrons originate

  17. Novel methods for physical mapping of the human genome applied to the long arm of chromosome 5. Final report

    SciTech Connect

    McClelland, M.

    1991-12-01

    The object of our current grant is to develop novel methods for mapping of the human genome. The techniques to be assessed were: (1) three methods for the production of unique sequence clones from the region of interest; (2) novel methods for the production and separation of multi-megabase DNA fragments; (3) methods for the production of ``physical linking clones`` that contain rare restriction sites; (4) application of these methods and available resources to map the region of interest. Progress includes: In the first two years methods were developed for physical mapping and the production of arrayed clones; We have concentrated on developing rare- cleavage tools based or restriction endonucleases and methylases; We studied the effect of methylation on enzymes used for PFE mapping of the human genome; we characterized two new isoschizomers of rare cutting endonucleases; we developed a reliable way to produce partial digests of DNA in agarose plugs and applied it to the human genome; and we applied a method to double the apparent specificity of the ``rare-cutter`` endonucleases.

  18. Direct and Convenient Mass Spectrometry Sampling with Ambient Flame Ionization

    PubMed Central

    Liu, Xiao-Pan; Wang, Hao-Yang; Zhang, Jun-Ting; Wu, Meng-Xi; Qi, Wan-Shu; Zhu, Hui; Guo, Yin-Long

    2015-01-01

    Recent innovations in ambient ionization technology for the direct analysis of various samples in their native environment facilitate the development and applications of mass spectrometry in natural science. Presented here is a novel, convenient and flame-based ambient ionization method for mass spectrometric analysis of organic compounds, termed as the ambient flame ionization (AFI) ion source. The key features of AFI ion source were no requirement of (high) voltages, laser beams and spray gases, but just using small size of n-butane flame (height approximately 1 cm, about 500 oC) to accomplish the rapid desorption and ionization for direct analysis of gaseous-, liquid- and solid-phase organic compounds, as well as real-world samples. This method has high sensitivity with a limit of detection of 1 picogram for propyphenazone, which allows consuming trace amount of samples. Compared to previous ionization methods, this ion source device is extremely simple, maintain-free, low-cost, user–friendly so that even an ordinary lighter (with n-butane as fuel) can achieve efficient ionization. A new orientation to mass spectrometry ion source exploitation might emerge from such a convenient, easy and inexpensive AFI ion source. PMID:26582511

  19. Direct and Convenient Mass Spectrometry Sampling with Ambient Flame Ionization.

    PubMed

    Liu, Xiao-Pan; Wang, Hao-Yang; Zhang, Jun-Ting; Wu, Meng-Xi; Qi, Wan-Shu; Zhu, Hui; Guo, Yin-Long

    2015-01-01

    Recent innovations in ambient ionization technology for the direct analysis of various samples in their native environment facilitate the development and applications of mass spectrometry in natural science. Presented here is a novel, convenient and flame-based ambient ionization method for mass spectrometric analysis of organic compounds, termed as the ambient flame ionization (AFI) ion source. The key features of AFI ion source were no requirement of (high) voltages, laser beams and spray gases, but just using small size of n-butane flame (height approximately 1 cm, about 500 (o)C) to accomplish the rapid desorption and ionization for direct analysis of gaseous-, liquid- and solid-phase organic compounds, as well as real-world samples. This method has high sensitivity with a limit of detection of 1 picogram for propyphenazone, which allows consuming trace amount of samples. Compared to previous ionization methods, this ion source device is extremely simple, maintain-free, low-cost, user-friendly so that even an ordinary lighter (with n-butane as fuel) can achieve efficient ionization. A new orientation to mass spectrometry ion source exploitation might emerge from such a convenient, easy and inexpensive AFI ion source. PMID:26582511

  20. Direct and Convenient Mass Spectrometry Sampling with Ambient Flame Ionization

    NASA Astrophysics Data System (ADS)

    Liu, Xiao-Pan; Wang, Hao-Yang; Zhang, Jun-Ting; Wu, Meng-Xi; Qi, Wan-Shu; Zhu, Hui; Guo, Yin-Long

    2015-11-01

    Recent innovations in ambient ionization technology for the direct analysis of various samples in their native environment facilitate the development and applications of mass spectrometry in natural science. Presented here is a novel, convenient and flame-based ambient ionization method for mass spectrometric analysis of organic compounds, termed as the ambient flame ionization (AFI) ion source. The key features of AFI ion source were no requirement of (high) voltages, laser beams and spray gases, but just using small size of n-butane flame (height approximately 1 cm, about 500 oC) to accomplish the rapid desorption and ionization for direct analysis of gaseous-, liquid- and solid-phase organic compounds, as well as real-world samples. This method has high sensitivity with a limit of detection of 1 picogram for propyphenazone, which allows consuming trace amount of samples. Compared to previous ionization methods, this ion source device is extremely simple, maintain-free, low-cost, user-friendly so that even an ordinary lighter (with n-butane as fuel) can achieve efficient ionization. A new orientation to mass spectrometry ion source exploitation might emerge from such a convenient, easy and inexpensive AFI ion source.

  1. Measuring Ionization at Extreme Densities

    NASA Astrophysics Data System (ADS)

    Kraus, Dominik; Doeppner, Tilo; Kritcher, Andrea; Bachmann, Benjamin; Fletcher, Luke; Falcone, Roger; Gericke, Dirk; Glenzer, Siegfried; Masters, Nathan; Nora, Ryan; Boehm, Kurt; Divol, Laurent; Landen, Otto; Yi, Austin; Kline, John; Redmer, Ronald; Neumayer, Paul

    2015-11-01

    A precise knowledge of ionization at given temperature and density is crucial in order to properly model compressibility and heat capacity of ICF ablator materials for efficient implosions producing energy gain. Here, we present a new experimental platform to perform spectrally resolved x-ray scattering measurements of ionization, density and temperature in imploding CH or beryllium capsules on the National Ignition Facility. Recording scattered x-rays at 9 keV from a zinc He-alpha plasma source at a scattering angle of 120 degrees, first experiments show strong sensitivity to k-shell ionization, while at the same time constraining density and temperature. This platform will allow for x-ray Thomson scattering studies of dense plasmas with free electron densities up to 1025 cm-3, giving the possibility to investigate effects of continuum lowering and Pauli blocking on the ablator ionization state right before stagnation of the implosion.

  2. Salts Are Mostly NOT Ionized.

    ERIC Educational Resources Information Center

    Hawkes, Stephen J.

    1996-01-01

    Discusses the misconception that salts are completely ionizing in solution, the presence of this error in textbooks, probable origins of the error, covalent bonding and ion pairs, and how to tell students the truth. (MKR)

  3. Calculation of multiphoton ionization processes

    NASA Technical Reports Server (NTRS)

    Chang, T. N.; Poe, R. T.

    1976-01-01

    We propose an accurate and efficient procedure in the calculation of multiphoton ionization processes. In addition to the calculational advantage, this procedure also enables us to study the relative contributions of the resonant and nonresonant intermediate states.

  4. Ionization Processes in the Atmosphere of Titan (Research Note). III. Ionization by High-Z Nuclei Cosmic Rays

    NASA Technical Reports Server (NTRS)

    Gronoff, G.; Mertens, C.; Lilensten, J.; Desorgher, L.; Fluckiger, E.; Velinov, P.

    2011-01-01

    Context. The Cassini-Huygens mission has revealed the importance of particle precipitation in the atmosphere of Titan thanks to in-situ measurements. These ionizing particles (electrons, protons, and cosmic rays) have a strong impact on the chemistry, hence must be modeled. Aims. We revisit our computation of ionization in the atmosphere of Titan by cosmic rays. The high-energy high-mass ions are taken into account to improve the precision of the calculation of the ion production profile. Methods. The Badhwahr and O Neill model for cosmic ray spectrum was adapted for the Titan model. We used the TransTitan model coupled with the Planetocosmics model to compute the ion production by cosmic rays. We compared the results with the NAIRAS/HZETRN ionization model used for the first time for a body that differs from the Earth. Results. The cosmic ray ionization is computed for five groups of cosmic rays, depending on their charge and mass: protons, alpha, Z = 8 (oxygen), Z = 14 (silicon), and Z = 26 (iron) nucleus. Protons and alpha particles ionize mainly at 65 km altitude, while the higher mass nucleons ionize at higher altitudes. Nevertheless, the ionization at higher altitude is insufficient to obscure the impact of Saturn s magnetosphere protons at a 500 km altitude. The ionization rate at the peak (altitude: 65 km, for all the different conditions) lies between 30 and 40/cu cm/s. Conclusions. These new computations show for the first time the importance of high Z cosmic rays on the ionization of the Titan atmosphere. The updated full ionization profile shape does not differ significantly from that found in our previous calculations (Paper I: Gronoff et al. 2009, 506, 955) but undergoes a strong increase in intensity below an altitude of 400 km, especially between 200 and 400 km altitude where alpha and heavier particles (in the cosmic ray spectrum) are responsible for 40% of the ionization. The comparison of several models of ionization and cosmic ray spectra (in

  5. Ionization oscillations in Hall accelerators

    NASA Astrophysics Data System (ADS)

    Barral, S.; Peradzyński, Z.

    2010-01-01

    The underlying mechanism of low-frequency oscillations in Hall accelerators is investigated theoretically. It is shown that relaxation oscillations arise from a competition between avalanche ionization and the advective transport of the working gas. The model derived recovers the slow progression and fast recession of the ionization front. Analytical approximations of the shape of current pulses and of the oscillation frequency are provided for the case of large amplitude oscillations.

  6. Laser ionization mass spectroscopy

    NASA Astrophysics Data System (ADS)

    Bernardez, Luis J., III; Siekhaus, W. J.

    1989-10-01

    Laser Ionization Mass Spectroscopy (LIMS) is a simple technique with several advantages and disadvantages over standard mass spectroscopy techniques. The LIMS technique uses a laser to vaporize a small portion of a sample. The vapor from the sample consists of a mixture of charged and neutral atoms or fragments. Using electrostatic grids, the ions (positive or negative) are given a known amount of kinetic energy and sent down a time-of-flight tube. The time it takes the ions to travel down the flight tube is recorded. Knowing the ions' energy, the length of the flight tube, and the time it takes the ions to travel that distance, the masses of the ions can be calculated. The instrument used is a LIMA 3 made by Cambridge Mass Spectrometry. It has a Quanta Ray DCR-11 Nd:YAG laser, which was frequency-quadrupled to 266 nm. The laser spot size is typically between 2 and 5 microns in diameter and the pulse width is between 5 and 10 nanoseconds. The energy of the laser is continually variable between 0.1 and 3.0 millijoules. The detector is a 17-stage venetian-blind multiplier made by Thorn EMI. The analysis is carried out under vacuum, usually between 10(exp -8) and 10(exp -9) Torr. The LIMA 3 has several useful features such as: a He-Ne pilot laser used to target the Nd:YAG laser; a microscope (which is used to view the sample through the laser optics); and a precision sample stage for accurate sample alignment.

  7. Laser ionization mass spectroscopy

    SciTech Connect

    Bernardez, L.J. III; Siekhaus, W.J. )

    1989-10-01

    Laser Ionization Mass Spectroscopy (LIMS) is a simple technique with several advantages and disadvantages over standard mass spectroscopy techniques. The LIMS technique uses a laser to vaporize a small portion of a sample. The vapor from the sample consists of a mixture of charged and neutral atoms or fragments. Using electrostatic grids, the ions (positive or negative) are given a known amount of kinetic energy and sent down a time-of-flight tube. The time it takes the ions to travel down the flight tube is recorded. Knowing the ions' energy, the length of the flight tube, and the time it takes the ions to travel that distance, the masses of the ions can be calculated. The instrument we use is a LIMA 3 made by Cambridge Mass Spectrometry. It has a Quanta Ray DCR-11 Nd:YAG laser, which we frequency-quadruple to 266 nm. The laser spot size is typically between 2 and 5 microns in diameter and the pulse width is between 5 and 10 nanoseconds. The energy of the laser is continually variable between 0.1 and 3.0 millijoules. The detector is a 17-stage venetian-blind multiplier made by Thorn EMI. The analysis is carried out under vacuum, usually between 10{sup {minus}8} and 10{sup {minus}9} Torr. The LIMA 3 has several useful features such as: a He-Ne pilot laser used to target the Nd:YAG laser; a microscope (which is used to view the sample through the laser optics); and a precision sample stage for accurate sample alignment. 6 figs., 1 tab.

  8. In Situ Tracer method for establishing the presence and predicting the activity of heavy metal-reducing microbes in the subsurface. Final Report

    SciTech Connect

    Hatfield, K.

    2003-07-01

    Tracer method to establish presence and distribution of chromium reducing microbes. The primary objective of this research was to establish an in situ tracer method for detecting the presence. distribution. and activity of subsurface heavy metal-reducing microorganisms. Research focused on microbial systems responsible for the reduction of chromium and a suite of biotracers coupled to the reduction process. The tracer method developed may be used to characterize sites contaminated with chromium or expedite bioremediation: and although research focused on chromium. the method can be easily extended to other metals, organics, and radionuclides. This brief final report contains three major sections. The first identifies specific products of the research effort such as students supported and publications. The second section briefly presents major research findings, while the last section summarizes the overall research effort.

  9. Misidentification of a Rare Species, Cryptococcus laurentii, by Commonly Used Commercial Biochemical Methods and Matrix-Assisted Laser Desorption Ionization-Time of Flight Mass Spectrometry Systems: Challenges for Clinical Mycology Laboratories.

    PubMed

    Xiao, Meng; Fan, Xin; Chen, Xin-Xin; Wang, He; Zhang, Li; Xu, Zhi-Peng; Kudinha, Timothy; Kong, Fanrong; Xu, Ying-Chun

    2016-01-01

    Forty-two putative Cryptococcus laurentii isolates identified by the Vitek 2 system were collected in China. The gold standard, internal transcribed spacer (ITS) sequencing, confirmed that only two isolates were genuine C. laurentii. Bruker Biotyper matrix-assisted laser desorption ionization-time of flight mass spectrometry was able to identify the C. laurentii isolates with an expanded custom database. PMID:26560541

  10. Direct analysis of large living organism by megavolt electrostatic ionization mass spectrometry.

    PubMed

    Ng, Kwan-Ming; Tang, Ho-Wai; Man, Sin-Heng; Mak, Pui-Yuk; Choi, Yi-Ching; Wong, Melody Yee-Man

    2014-09-01

    A new ambient ionization method allowing the direct chemical analysis of living human body by mass spectrometry (MS) was developed. This MS method, namely Megavolt Electrostatic Ionization Mass Spectrometry, is based on electrostatic charging of a living individual to megavolt (MV) potential, illicit drugs, and explosives on skin/glove, flammable solvent on cloth/tissue paper, and volatile food substances in breath were readily ionized and detected by a mass spectrometer. PMID:24924518

  11. Direct Analysis of Large Living Organism by Megavolt Electrostatic Ionization Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Ng, Kwan-Ming; Tang, Ho-Wai; Man, Sin-Heng; Mak, Pui-Yuk; Choi, Yi-Ching; Wong, Melody Yee-Man

    2014-09-01

    A new ambient ionization method allowing the direct chemical analysis of living human body by mass spectrometry (MS) was developed. This MS method, namely Megavolt Electrostatic Ionization Mass Spectrometry, is based on electrostatic charging of a living individual to megavolt (MV) potential, illicit drugs, and explosives on skin/glove, flammable solvent on cloth/tissue paper, and volatile food substances in breath were readily ionized and detected by a mass spectrometer.

  12. Numerical methods for singularly perturbed differential equations with applications. Final report, 1 April 1990-31 March 1993

    SciTech Connect

    Flaherty, J.

    1993-03-31

    During the three-year period of this project, the authors conducted research on the development, analysis, and application of serial and parallel adaptive computational strategies for solving transient and steady partial differential systems. Concentrating on high-order methods and adaptive approaches that combine mesh refinement and coarsening (h-refinement), order variation (p-refinement), and occasionally, mesh motion (r-refinement), they addressed problems in combustion, materials science and compressible fluid mechanics. Special spatially-discrete finite element Galerkin methods were considered for the parallel and adaptive solution of hyperbolic conservation laws. Improved solution-limiting and error-estimation strategies increased the accuracy and efficiency of these methods which are being applied to two - and three-dimensional compressible flow problems. Adaptive techniques for dissipative systems are being applied to problems in the manufacture of ceramic composite media.

  13. Evaluation of the effect of coal cleaning of fugitive elements. Part II. Analytical methods. Final report, Phase II

    SciTech Connect

    Bosshart, R.E.; Price, A.A.; Ford, C.T.

    1980-03-01

    This report contains the analytical and test methods which were used routinely at Bituminous Coal Research, Inc. during the project. The procedures contained herein should aid coal industry laboratories and others, including commercial laboratories, who might be required to determine trace elements in coal. Some of the procedures have been presented in previous BCR reports; however, this report includes additional procedures which are described in greater detail. Also presented are many as the more basic coal methods which have been in use at BCR for many years, or which have been adapted or refined from other standard reference sources for coal and water. The basis for choosing specific analytical procedures for trace elements in coal is somewhat complex. At BCR, atomic absorption was selected as the basic method in the development of these procedures. The choice was based on sensitivity, selectivity, accuracy, precision, practicability, and economy. Whenever possible, the methods developed had to be both adequate and amenable for use by coal industry laboratories by virtue of relative simplicity and cost. This is not to imply that the methods described are simple or inexpensive; however, atomic abosrption techniques do meet these criteria in relation to more complex and costly methods such as neutron activation, mass spectrometry, and x-ray fluorescence, some of which require highly specialized personnel as well as access to sophisticated nuclear and computational facilities. Many of the analytical procedures for trace elements in coal have been developed or adapted specifically for the BCR studies. Their presentation is the principal purpose of this report.

  14. Electron impact ionization of cycloalkanes, aldehydes, and ketones

    SciTech Connect

    Gupta, Dhanoj; Antony, Bobby

    2014-08-07

    The theoretical calculations of electron impact total ionization cross section for cycloalkane, aldehyde, and ketone group molecules are undertaken from ionization threshold to 2 keV. The present calculations are based on the spherical complex optical potential formalism and complex scattering potential ionization contribution method. The results of most of the targets studied compare fairly well with the recent measurements, wherever available and the cross sections for many targets are predicted for the first time. The correlation between the peak of ionization cross sections with number of target electrons and target parameters is also reported. It was found that the cross sections at their maximum depend linearly with the number of target electrons and with other target parameters, confirming the consistency of the values reported here.

  15. Quick Time-dependent Ionization Calculations Depending on MHD Simulations

    NASA Astrophysics Data System (ADS)

    Shen, Chengcai; Raymond, John C.; Murphy, Nicholas Arnold

    2014-06-01

    Time-dependent ionization is important in astrophysical environments where the thermodynamic time scale is shorter than ionization time scale. In this work, we report a FORTRAN program that performs fast non-equilibrium ionization calculations based on parallel computing. Using MHD simulation results, we trace the movements of plasma in a Lagrangian framework, and obtain evolutionary history of temperature and electron density. Then the time-dependent ionization equations are solved using the eigenvalue method. For any complex temperature and density histories, we introduce a advanced time-step strategy to improve the computational efficiency. Our tests show that this program has advantages of high numerical stability and high accuracy. In addition, it is also easy to integrate this solver with the other MHD routines.

  16. Charge Assisted Laser Desorption/Ionization Mass Spectrometry of Droplets

    PubMed Central

    Jorabchi, Kaveh; Westphall, Michael S.; Smith, Lloyd M.

    2008-01-01

    We propose and evaluate a new mechanism to account for analyte ion signal enhancement in ultraviolet-laser desorption mass spectrometry of droplets in the presence of corona ions. Our new insights are based on timing control of corona ion production, laser desorption, and peptide ion extraction achieved by a novel pulsed corona apparatus. We demonstrate that droplet charging rather than gas-phase ion-neutral reactions is the major contributor to analyte ion generation from an electrically isolated droplet. Implications of the new mechanism, termed charge assisted laser desorption/ionization (CALDI), are discussed and contrasted to those of the laser desorption atmospheric pressure chemical ionization method (LD-APCI). It is also demonstrated that analyte ion generation in CALDI occurs with external electric fields about one order of magnitude lower than those needed for atmospheric pressure matrix assisted laser desorption/ionization or electrospray ionization of droplets. PMID:18387311

  17. EPA method to-15 VOCs in air collected in SUMMA (trade name) canisters and analyzed by gas chromatography/mass spectrometry. Final report

    SciTech Connect

    McClenny, W.A.; Oliver, K.D.; Adams, J.R.

    1996-04-18

    Method TO-15 is an addition to the EPA Compendium of Methods for the Determination of Toxic Organic Compounds in Ambient Air and consists of guidance for the sampling and analysis of volatile organic compounds (VOCs) in air. The method has undergone an initial review by the EPA and has been placed on the AMTIC bulletin board maintained by EPA`s Office of Air Quality Planning and Standards (OAQPS) for further comments before final review and formal acceptance as a new method. The method is a companion method to the previously published TO-14 method entitled, `Determination of Volatile Organic Compounds (VOCs) in Ambient Air Using SUMMA(TM) Polished Canister Sampling and Gas Chromatographic (GC) Analysis`. TO-15 differs from TO-14 in the following ways: (1) the water management system consists of the use of a small sample volume or a multisorbent/dry purge technique or both to dry the air sample; (2) the more extensive set of compounds given in Title III of the Clean Air Act Amemdments (CAAA) of 1990 constitutes the target list; (3) GC/MS techniques are recommended as the only means to identify and quantify target compounds; (4) method performance criteria are specified for acceptance of data, thereby allowing the use of alternate but equivalent sampling and analytical instrumentation; and (5) enhanced provisions for quality control are included.

  18. Design and Testing of a Method to Reach Agreement for Responsibilities in Collection Building Among Libraries. Final Report.

    ERIC Educational Resources Information Center

    Redfield, Gretchen

    As a first step towards resource sharing among libraries in the Cleveland Area Metropolitan Library System (CAMLS), a unique method, called the Site Appraisal for Area Resources Inventory (SAFARI), was developed to examine the library collections. This approach was different than others in that collections were compared by experts in a specific…

  19. Final Report - High-Order Spectral Volume Method for the Navier-Stokes Equations On Unstructured Tetrahedral Grids

    SciTech Connect

    Wang, Z J

    2012-12-06

    The overriding objective for this project is to develop an efficient and accurate method for capturing strong discontinuities and fine smooth flow structures of disparate length scales with unstructured grids, and demonstrate its potentials for problems relevant to DOE. More specifically, we plan to achieve the following objectives: 1. Extend the SV method to three dimensions, and develop a fourth-order accurate SV scheme for tetrahedral grids. Optimize the SV partition by minimizing a form of the Lebesgue constant. Verify the order of accuracy using the scalar conservation laws with an analytical solution; 2. Extend the SV method to Navier-Stokes equations for the simulation of viscous flow problems. Two promising approaches to compute the viscous fluxes will be tested and analyzed; 3. Parallelize the 3D viscous SV flow solver using domain decomposition and message passing. Optimize the cache performance of the flow solver by designing data structures minimizing data access times; 4. Demonstrate the SV method with a wide range of flow problems including both discontinuities and complex smooth structures. The objectives remain the same as those outlines in the original proposal. We anticipate no technical obstacles in meeting these objectives.

  20. A Comparative Assessment of Three Methods of Collecting Training Feedback Information. TAEG Report No. 64. Final Report.

    ERIC Educational Resources Information Center

    Hall, Eugene R.; And Others

    Three methods of obtaining training feedback data from recent Atlanta Fleet technician school graduates and their fleet supervisors were compared: (1) a mailout questionnaire; (2) a structured interview; and (3) a job knowledge test. The results demonstrated that the questionnaire and structured interview procedure produced equivalent rating scale…

  1. Integrated Methods for Pupils To Reinforce Occupational and Verbal Effectiveness (Project IMPROVE). Final Evaluation Report, 1992-93. OREA Report.

    ERIC Educational Resources Information Center

    Guadalupe, Deana R.

    Integrated Methods for Pupils to Reinforce Occupational and Vocational Effectiveness (Project IMPROVE) was a federally funded project in its second year of operation in two Manhattan (New York) high schools in 1992-93. It served limited-English-proficient students, 186 Latino and 13 Asian-American, in grades 9-12. Students received instruction in…

  2. Comparison of water and infrared blanching methods for processing performance and final product quality of French fries

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The main objective of this work was to compare infrared blanching (IRB) with water blanching (WB) as a pretreatment method for producing lower calorie French fries. It was observed that complete inactivation of polyphenol oxidase enzyme for 9.43 mm potato strips could be achieved in 200 s and 16 min...

  3. Fundamental studies and applications of strong field ionization

    NASA Astrophysics Data System (ADS)

    Yan, Lu

    In an intense laser field, atoms and molecules experience tunneling ionization directly to the continuum. We used this method to study several aspects and applications of strong field ionization (SFI) in atoms and molecules. One study used SFI to probe the photofragments produced by photodissociation using DC sliced imaging. The photodissociation mechanism of two polyatomic molecules (sulfur dioxide and nitromethane) were investigated. In a second study, we show the strong field ionization rate depends on the sign of the magnetic number distribution. We detect the signal of sequential double ionization of argon dications by a pump-probe method to investigate the ionization rate sensitivity to circularly polarized light. In a third study, we also found that the modest fragmentation that accompanies strong field ionization may be used to identify isomers and molecules in a complex mixture based on their mass spectral "finger print". The experiments were carried out in a DC sliced imaging apparatus. For the isomer selective detection experiment, the machine was used simply as a time-of-flight mass spectrometer. The mass spectrum of each isomer was used as "basis function" to characterize the complex mixtures quantitatively.

  4. A Rapid Method for Determination of the Main Conjugated Linoleic Acid Precursors (C18:2 n-6 and C18:3 n-3) in Forage by Capillary Zone Electrophoresis with Ultraviolet Detection Using Gas Chromatography with Flame Ionization Detection as a Comparative Method.

    PubMed

    de Jesus Coelho Castro, Renata; Sobrinho, Fausto Souza; Sundfeld da Gama, Marco Antônio; Takabayashi Sato, Renata; Lavorato Lima, Larissa; Leal de Oliveira, Marcone Augusto

    2015-01-01

    A rapid method has been proposed for determination of the main conjugated linoleic acid precursors such as linoleic (C18:2 n-6) and linolenic (C18:3 n-3) acids in forages by capillary zone electrophoresis (CZE) with direct UV detection at 200 nm. Among the fatty acids found in forages, C18:2 n-6 and C18:3 n-3 have received particular attention due to their roles as precursors for the synthesis of conjugated linoleic acid, a class of health-enhancing compounds that is predominantly found in dairy products. The electrolyte background consisted of 12.0 mmol/L tetraborate buffer (pH 9.2) added to 12.0 mmol/L Brij 35®, 17% acetonitrile, and 33% methanol. Under the optimized conditions, the baseline separation of C18:2 n-6 and C18:3 n-3 was achieved within 4 min. The CZE-UV method was compared to GC with a flame ionization detector, which is the American Oil Chemists' Society (AOCS 996.06) official method for fatty acid analysis. The methods did not show any evidence of significant differences within 95% confidence interval (P>0.05). The CZE-UV method was successfully applied to the analysis of 80 genotypes of Brachiaria ruzizienses clones submitted to a genetic improvement program in agricultural research. PMID:26651572

  5. Development of biological and chemical methods for environmental monitoring of DOE waste disposal and storage facilities. Final report

    SciTech Connect

    1989-04-01

    Hazardous chemicals in the environment have received ever increasing attention in recent years. In response to ongoing problems with hazardous waste management, Congress enacted the Resource Conservation and Recovery Act (RCRA) in 1976. In 1980, Congress adopted the Comprehensive Environmental Response Compensation, and Liability Act (CERCLA), commonly called Superfund to provide for emergency spill response and to clean up closed or inactive hazardous waste sites. Scientists and engineers have begun to respond to the hazardous waste challenge with research and development on treatment of waste streams as well as cleanup of polluted areas. The magnitude of the problem is just now beginning to be understood. The U.S. Environmental Protection Agency (USEPA) National Priorities List as of September 13 1985, contained 318 proposed sites and 541 final sites (USEPA, 1985). Estimates of up to 30,000 sites containing hazardous wastes (1,200 to 2,000 of which present a serious threat to public health) have been made (Public Law 96-150). In addition to the large number of sites, the costs of cleanup using available technology are phenomenal. For example, a 10-acre toxic waste site in Ohio is to be cleaned up by removing chemicals from the site and treating the contaminated groundwater. The federal government has already spent more than $7 million to remove the most hazardous wastes and the groundwater decontamination alone is expected to take at least 10 years and cost $12 million. Another example of cleanup costs comes from the State of California Commission for Economic Development which predicts a bright economic future for the state except for the potential outlay of $40 billion for hazardous waste cleanup mandated by federal and state laws.

  6. The Phobos neutral and ionized torus

    NASA Astrophysics Data System (ADS)

    Poppe, A. R.; Curry, S. M.; Fatemi, S.

    2016-05-01

    Charged particle sputtering, micrometeoroid impact vaporization, and photon-stimulated desorption are fundamental processes operating at airless surfaces throughout the solar system. At larger bodies, such as Earth's Moon and several of the outer planet moons, these processes generate tenuous surface-bound exospheres that have been observed by a variety of methods. Phobos and Deimos, in contrast, are too gravitationally weak to keep ejected neutrals bound and, thus, are suspected to generate neutral tori in orbit around Mars. While these tori have not yet been detected, the distribution and density of both the neutral and ionized components are of fundamental interest. We combine a neutral Monte Carlo model and a hybrid plasma model to investigate both the neutral and ionized components of the Phobos torus. We show that the spatial distribution of the neutral torus is highly dependent on each individual species (due to ionization rates that span nearly 4 orders of magnitude) and on the location of Phobos with respect to Mars. Additionally, we present the flux distribution of torus pickup ions throughout the Martian system and estimate typical pickup ion fluxes. We find that the predicted pickup ion fluxes are too low to perturb the ambient plasma, consistent with previous null detections by spacecraft around Mars.

  7. Atmospheric-pressure Penning ionization mass spectrometry.

    PubMed

    Hiraoka, Kenzo; Fujimaki, Susumu; Kambara, Shizuka; Furuya, Hiroko; Okazaki, Shigemitsu

    2004-01-01

    A preliminary study on the atmospheric-pressure Penning ionization (APP(e)I) of gaseous organic compounds with Ar* has been made. The metastable argon atoms (Ar*: 11.55 eV for (3)P(2) and 11.72 eV for (3)P(0)) were generated by the negative-mode corona discharge of atmospheric-pressure argon gas. By applying a high positive voltage (+500 to +1000 V) to the stainless steel capillary for the sample introduction (0.1 mm i.d., 0.3 mm o.d.), strong ion signals could be obtained. The ions formed were sampled through an orifice into the vacuum and mass-analyzed by an orthogonal time-of-flight mass spectrometer. The major ions formed by APP(e)I are found to be molecular-related ions for alkanes, aromatics, and oxygen-containing compounds. Because only the molecules with ionization energies less than the internal energy of Ar* are ionized, the present method will be a selective and highly sensitive interface for gas chromatography/mass spectrometry. PMID:15384154

  8. IONIZATION EQUILIBRIUM TIMESCALES IN COLLISIONAL PLASMAS

    SciTech Connect

    Smith, Randall K.; Hughes, John P. E-mail: jph@physics.rutgers.ed

    2010-07-20

    Astrophysical shocks or bursts from a photoionizing source can disturb the typical collisional plasma found in galactic interstellar media or the intergalactic medium. The spectrum emitted by this plasma contains diagnostics that have been used to determine the time since the disturbing event, although this determination becomes uncertain as the elements in the plasma return to ionization equilibrium. A general solution for the equilibrium timescale for each element arises from the elegant eigenvector method of solution to the problem of a non-equilibrium plasma described by Masai and Hughes and Helfand. In general, the ionization evolution of an element Z in a constant electron temperature plasma is given by a coupled set of Z + 1 first-order differential equations. However, they can be recast as Z uncoupled first-order differential equations using an eigenvector basis for the system. The solution is then Z separate exponential functions, with the time constants given by the eigenvalues of the rate matrix. The smallest of these eigenvalues gives the scale of the slowest return to equilibrium independent of the initial conditions, while conversely the largest eigenvalue is the scale of the fastest change in the ion population. These results hold for an ionizing plasma, a recombining plasma, or even a plasma with random initial conditions, and will allow users of these diagnostics to determine directly if their best-fit result significantly limits the timescale since a disturbance or is so close to equilibrium as to include an arbitrarily long time.

  9. A simple way to model nebulae with distributed ionizing stars

    NASA Astrophysics Data System (ADS)

    Jamet, L.; Morisset, C.

    2008-04-01

    Aims: This work is a follow-up of a recent article by Ercolano et al. that shows that, in some cases, the spatial dispersion of the ionizing stars in a given nebula may significantly affect its emission spectrum. The authors found that the dispersion of the ionizing stars is accompanied by a decrease in the ionization parameter, which at least partly explains the variations in the nebular spectrum. However, they did not research how other effects associated to the dispersion of the stars may contribute to those variations. Furthermore, they made use of a unique and simplified set of stellar populations. The scope of the present article is to assess whether the variation in the ionization parameter is the dominant effect in the dependence of the nebular spectrum on the distribution of its ionizing stars. We examined this possibility for various regimes of metallicity and age. We also investigated a way to model the distribution of the ionizing sources so as to bypass expensive calculations. Methods: We wrote a code able to generate random stellar populations and to compute the emission spectra of their associated nebulae through the widespread photoionization code cloudy. This code can process two kinds of spatial distributions of the stars: one where all the stars are concentrated at one point, and one where their separation is such that their Strömgren spheres do not overlap. Results: We found that, in most regimes of stellar population ages and gas metallicities, the dependence of the ionization parameter on the distribution of the stars is the dominant factor in the variation of the main nebular diagnostics with this distribution. We derived a method to mimic those effects with a single calculation that makes use of the common assumptions of a central source and a spherical nebula, in the case of constant density objects. This represents a computation time saving by a factor of at least several dozen in the case of H ii regions ionized by massive clusters.

  10. Towards metals analysis using corona discharge ionization ion mobility spectrometry.

    PubMed

    Jafari, Mohammad T; Saraji, Mohammad; Sherafatmand, Hossein

    2016-02-25

    For the first time, the capability of corona discharge ionization ion mobility spectrometry (CD-IMS) in the determination of metal complex was evaluated. The extreme simplicity of dispersive liquid-liquid microextraction (DLLME) coupled to the high sensitivity of CD-IMS measurement could make this combination really useful for simple, rapid, and sensitive determination of metals in different samples. In this regard, mercury, as a model metal, was complexed with diethyldithiocarbamate (DEDTC), and then extracted into the carbon tetrachloride using DLLME. Some parameters affecting the extraction efficiency, including the type and volume of the extraction solvent, the type and volume of the disperser solvent, the concentration of the chelating agent, salt addition and, pH were exhaustively investigated. Under the optimized condition, the enrichment factor was obtained to be 142. The linear range of 0.035-10.0 μg mL(-1) with r(2) = 0.997 and the detection limit of 0.010 μg mL(-1) were obtained. The relative standard deviation values were calculated to be lower than 4% and 8% for intra-day and inter-day, respectively. Finally, the developed method was successfully applied for the extraction and determination of mercury in various real samples. The satisfactory results revealed the capability of the proposed method in trace analysis without tedious derivatization or hydride generation. PMID:26851088

  11. Hazard-response modeling uncertainty (a quantitative method). Final report, 15 July 1987-15 January 1988

    SciTech Connect

    Hanna, S.R.; Messier, T.; Schulman, L.L.

    1988-10-01

    There are currently available many microcomputer-based hazard-response models for calculating concentrations of hazardous chemicals in the atmosphere. The uncertainties associated with these models are not well-known, and they have not been adequately evaluated and compared using statistical procedures where confidence limits are determined. The U.S. Air Force has a need for an objective method for evaluating these models, and this project provides a framework for performing these analyses and estimating the modele uncertainties. As part of this research, available models and data sets were collected, methods for estimating uncertainties due to data-input errors and stochastic effects were developed, a framework for model evaluation was put together, and preliminary applications using test data sets took place.

  12. Recovery of asphalt from methylene chloride and trichloroethylene by the abson method. Final report, November 1987-August 1989

    SciTech Connect

    Stuart, K.D.; Kumari, D.; Tran, K.T.

    1989-11-01

    The objective of the in-house study was to determine if methylene chloride (CH2Cl2) can be used to recover asphalts using the Abson method (AASHTO T 170 and ASTM D 1856), and to compare its effects on recovered binder properties to those of trichloroethylene (C2HCl3). Current nationally standardized test procedures (AASHTO and ASTM) do not allow methylene chloride in the Abson method. Virgin paving grade asphalts and hardened asphalts were used in the evaluation. Hardened asphalts consisted of paving grade asphalts aged by the thin film oven procedure, paving grade asphalts extracted from aged loose mixtures and cores, and coating grade roofing asphalts. The following tests were performed before and after recovering the asphalts from trichloroethylene or methylene chloride: penetration at 25 C, viscosity at 60 C, viscosity at 135 C, high pressure gel permeation chromatography, and infrared spectral analysis. The data indicated that methylene chloride can be used to recover asphalts from mixtures using the Abson method. Both solvents had some statistically significant effects on some asphalt properties, but neither solvent could clearly be recommended over the other.

  13. Measurement of differential pressures and radon entry in research houses and evaluation of radon control methods: Final report

    SciTech Connect

    Fortmann, R.C.; Rector, H.E.; Nagda, N.L.

    1988-12-01

    Experimental testing was conducted in two well-insulated bilevel research houses to evaluate the effectiveness of selected radon and radon progeny control methods and to develop a fuller understanding of the relationship between indoor-outdoor pressure differences and radon entry. Radon, radon progeny, indoor and outdoor temperatures, air infiltration rates, pressure differences, and meteorological conditions were measured continuously with an automated system. Radon and radon progeny control methods were tested in one house; the other house served as a reference to avoid the confounding effects of natural radon variation on calculations of control effectiveness. Differences in pressure between indoors and outdoors or indoors and the subslab airspace averaged less than 2 pascals throughout the year. Pressure differences were consistent with indoor-outdoor temperature differences; the downstairs of the houses were depressurized with respect to outdoors during the winter and pressurized during the summer. Seasonal differences in radon entry rates were consistent with general patterns of indoor-outdoor pressure differences, but regression techniques did not show strong correlation between pressure differences and radon entry rates. The subslab suction system was the most effective of the radon control methods tested. Radon progeny control devices tested, including common household appliances, such as ceiling fans, portable air cleaners, and electronic precipitators, reduced radon progeny levels by as much as 70 percent. 26 refs., 21 figs., 12 tabs.

  14. Advanced methods for the computation of particle beam transport and the computation of electromagnetic fields and beam-cavity interactions. Final report

    SciTech Connect

    Dragt, A.J.; Gluckstern, R.L.

    1992-11-01

    The University of Maryland Dynamical Systems and Accelerator Theory Group carries out research in two broad areas: the computation of charged particle beam transport using Lie algebraic methods and advanced methods for the computation of electromagnetic fields and beam-cavity interactions. Important improvements in the state of the art are believed to be possible in both of these areas. In addition, applications of these methods are made to problems of current interest in accelerator physics including the theoretical performance of present and proposed high energy machines. The Lie algebraic method of computing and analyzing beam transport handles both linear and nonlinear beam elements. Tests show this method to be superior to the earlier matrix or numerical integration methods. It has wide application to many areas including accelerator physics, intense particle beams, ion microprobes, high resolution electron microscopy, and light optics. With regard to the area of electromagnetic fields and beam cavity interactions, work is carried out on the theory of beam breakup in single pulses. Work is also done on the analysis of the high frequency behavior of longitudinal and transverse coupling impedances, including the examination of methods which may be used to measure these impedances. Finally, work is performed on the electromagnetic analysis of coupled cavities and on the coupling of cavities to waveguides.

  15. Study of improved methods for predicting chemical equilibria. Final technical report, April 1, 1993--August 31, 1997

    SciTech Connect

    Lenz, T.G.; Vaughan, J.D.

    1997-10-01

    A long-standing goal of chemical engineers and chemists has been the development of techniques for accurate prediction of the thermodynamic properties of isolated molecules. The thermochemical functions for an ideal gas then provide a means of computing chemical equilibria, and such computations can be extended to condensed phase chemical equilibria with appropriate physical property data. Such capability for predicting diverse chemical equilibria is important in today`s competitive international economic environment, where bringing new products to market rapidly and efficiently is crucial. The purpose of this project has been to develop such computational methods for predicting chemical equilibria.

  16. Systematic assembly homogenization and local flux reconstruction for nodal method calculations. Final report, January 1, 1990--September 30, 1992

    SciTech Connect

    Dorning, J.J.

    1993-05-01

    The report is divided into three parts. The main mathematical development of the new systematic simultaneous lattice-cell and fuel-assembly homogenization theory derived from the transport equation is summarized in Part I. Also included in Part I is the validation of this systematic homogenization theory and the resulting calculational procedures for coarse-mesh nodal diffusion methods that follow from it, in the form of their application to a simple one-dimensional test problem. The results of the application of this transport-equation-based systematic homogenization theory are summarized in Part II in which its superior accuracy over traditional flux and volume weighted homogenization procedures and over generalized equivalence theory is demonstrated for small and large practical two-dimensional PWR problems. The mathematical development of a second systematic homogenization theory -- this one derived starting from the diffusion equation -- is summarized in Part III where its application to a practical two-dimensional PWR model also is summarized and its superior accuracy over traditional homogenization methods and generalized equivalence theory is demonstrated for this problem.

  17. Accelerated test methods for life prediction of hermetic motor insulation systems exposed to alternative refrigerant/lubricant mixtures. Final report

    SciTech Connect

    Ellis, P.F. II; Ferguson, A.F.

    1995-04-19

    In 1992, the Air-Conditioning and Refrigeration Technology Institute, Inc. (ARTI) contracted Radian Corporation to ascertain whether an improved accelerated test method or procedure could be developed that would allow prediction of the life of motor insulation materials used in hermetic motors for air-conditioning and refrigeration equipment operated with alternative refrigerant/lubricant mixtures. Phase 1 of the project, Conceptual Design of an accelerated test method and apparatus, was successfully completed in June 1993. The culmination of that effort was the concept of the Simulated Stator Unit (SSU) test. The objective of the Phase 2 limited proof-of-concept demonstration was to: answer specific engineering/design questions; design and construct an analog control sequencer and supporting apparatus; and conduct limited tests to determine the viability of the SSU test concept. This report reviews the SSU test concept, and describes the results through the conclusion of the proof-of-concept prototype tests in March 1995. The technical design issues inherent in transforming any conceptual design to working equipment have been resolved, and two test systems and controllers have been constructed. Pilot tests and three prototype tests have been completed, concluding the current phase of work. One prototype unit was tested without thermal stress loads. Twice daily insulation property measurements (IPMs) on this unit demonstrated that the insulation property measurements themselves did not degrade the SSU.

  18. Parallel supercomputing: Advanced methods, algorithms and software for large-scale problems. Final report, August 1, 1987--July 31, 1994

    SciTech Connect

    Carey, G.F.; Young, D.M.

    1994-12-31

    The focus of the subject DOE sponsored research concerns parallel methods, algorithms, and software for complex applications such as those in coupled fluid flow and heat transfer. The research has been directed principally toward the solution of large-scale PDE problems using iterative solvers for finite differences and finite elements on advanced computer architectures. This work embraces parallel domain decomposition, element-by-element, spectral, and multilevel schemes with adaptive parameter determination, rational iteration and related issues. In addition to the fundamental questions related to developing new methods and mapping these to parallel computers, there are important software issues. The group has played a significant role in the development of software both for iterative solvers and also for finite element codes. The research in computational fluid dynamics (CFD) led to sustained multi-Gigaflop performance rates for parallel-vector computations of realistic large scale applications (not computational kernels alone). The main application areas for these performance studies have been two-dimensional problems in CFD. Over the course of this DOE sponsored research significant progress has been made. A report of the progression of the research is given and at the end of the report is a list of related publications and presentations over the entire grant period.

  19. Choosing between atmospheric pressure chemical ionization and electrospray ionization interfaces for the HPLC/MS analysis of pesticides

    USGS Publications Warehouse

    Thurman, E.M.; Ferrer, I.; Barcelo, D.

    2001-01-01

    An evaluation of over 75 pesticides by high-performance liquid chromatography/mass spectrometry (HPLC/MS) clearly shows that different classes of pesticides are more sensitive using either atmospheric pressure chemical ionization (APCI) or electrospray ionization (ESI). For example, neutral and basic pesticides (phenylureas, triazines) are more sensitive using APCI (especially positive ion). While cationic and anionic herbicides (bipyridylium ions, sulfonic acids) are more sensitive using ESI (especially negative ion). These data are expressed graphically in a figure called an ionization-continuum diagram, which shows that protonation in the gas phase (proton affinity) and polarity in solution, expressed as proton addition or subtraction (pKa), is useful in selecting APCI or ESI. Furthermore, sodium adduct formation commonly occurs using positive ion ESI but not using positive ion APCI, which reflects the different mechanisms of ionization and strengthens the usefulness of the ionization-continuum diagram. The data also show that the concept of "wrong-way around" ESI (the sensitivity of acidic pesticides in an acidic mobile phase) is a useful modification of simple pKa theory for mobile-phase selection. Finally, this finding is used to enhance the chromatographic separation of oxanilic and sulfonic acid herbicides while maintaining good sensitivity in LC/MS using ESI negative.

  20. Methods in probability and statistical inference. Final report, June 15, 1975-June 30, 1979. [Dept. of Statistics, Univ. of Chicago

    SciTech Connect

    Wallace, D L; Perlman, M D

    1980-06-01

    This report describes the research activities of the Department of Statistics, University of Chicago, during the period June 15, 1975 to July 30, 1979. Nine research projects are briefly described on the following subjects: statistical computing and approximation techniques in statistics; numerical computation of first passage distributions; probabilities of large deviations; combining independent tests of significance; small-sample efficiencies of tests and estimates; improved procedures for simultaneous estimation and testing of many correlations; statistical computing and improved regression methods; comparison of several populations; and unbiasedness in multivariate statistics. A description of the statistical consultation activities of the Department that are of interest to DOE, in particular, the scientific interactions between the Department and the scientists at Argonne National Laboratories, is given. A list of publications issued during the term of the contract is included.