APPLICATION OF FACTOR-ANALYSIS TO CORRECTION OF SPECTRAL OVERLAP INTERFERENCE IN INDUCTIVELY COUPLED PLASMA ATOMIC EMISSION-SPECTROMETRY

Correction of spectral overlap interference in inductively coupled plasma atomic emission spectrometry by factor analysis is attempted. For the spectral overlap of two known lines, a data matrix can be composed from one or two pure spectra and a spectrum of the mixture. The data matrix is decomposed into a spectra matrix and a concentration matrix by target transformation factor analysis. The component concentration of interest in a binary mixture is obtained from the concentration matrix and interference from the other component is eliminated. This method is applied to correcting spectral interference of yttrium on the determination of copper and aluminium: satisfactory results are obtained. This method may also be applied to correcting spectral overlap interference for more than two lines. Like other methods of correcting spectral interferences, factor analysis can only be used for additive spectral overlap. Results obtained from measurements on copper/yttrium mixtures with different white noise added show that random errors in measurement data do not significantly affect the results of the correction method.

IMPROVEMENT OF SELECTIVITY WITH NUMERICAL DERIVATIVE TECHNIQUES IN INDUCTIVELY COUPLED PLASMA ATOMIC EMISSION-SPECTROMETRY

One of the most attractive features of derivative spectrometry is its higher resolving power. In the present power, numerical derivative techniques are evaluated from the viewpoint of increase in selectivity, the latter being expressed in terms of the interferent equivalent concentration (IEC). Typical spectral interferences are covered, including flat background, sloped background, simple curved background and various types of line overlap with different overlapping degrees, which were defined as the ratio of the net interfering signal at the analysis wavelength to the peak signal of the interfering line. the IECs in the derivative spectra are decreased by one to two order of magnitudes compared to those in the original spectra, and in the most cases, assume values below the conventional detection limits. The overlapping degree is the dominant factor that determines whether an analysis line can be resolved from an interfering line with the derivative techniques. Generally, the second derivative technique is effective only for line overlap with an overlapping degree of less than 0.8. The effects of other factors such as line shape, data smoothing, step size and the intensity ratio of analyte to interferent on the performance of the derivative techniques are also discussed. All results are illustrated with practical examples.

Multi-scale modelling of atomic layer deposition

High-permittivity ("high-k") dielectric materials are used in the transistor gate stack in integrated circuits. As the thickness of silicon oxide dielectric reduces below 2 nm with continued downscaling, the leakage current because of tunnelling increases, leading to high power consumption and reduced device reliability. Hence, research concentrates on finding materials with high dielectric constant that can be easily integrated into a manufacturing process and show the desired properties as a thin film. Atomic layer deposition (ALD) is used practically to deposit high-k materials like HfO2, ZrO2, and Al2O3 as gate oxides. ALD is a technique for producing conformal layers of material with nanometer-scale thickness, used commercially in non-planar electronics and increasingly in other areas of science and technology. ALD is a type of chemical vapor deposition that depends on self-limiting surface chemistry. In ALD, gaseous precursors are allowed individually into the reactor chamber in alternating pulses. Between each pulse, inert gas is admitted to prevent gas phase reactions. This thesis provides a profound understanding of the ALD of oxides such as HfO2, showing how the chemistry affects the properties of the deposited film. Using multi-scale modelling of ALD, the kinetics of reactions at the growing surface is connected to experimental data. In this thesis, we use density functional theory (DFT) method to simulate more realistic models for the growth of HfO2 from Hf(N(CH3)2)4/H2O and HfCl4/H2O and for Al2O3 from Al(CH3)3/H2O.Three major breakthroughs are discovered. First, a new reaction pathway, ’multiple proton diffusion’, is proposed for the growth of HfO2 from Hf(N(CH3)2)4/H2O.1 As a second major breakthrough, a ’cooperative’ action between adsorbed precursors is shown to play an important role in ALD. By this we mean that previously-inert fragments can become reactive once sufficient molecules adsorb in their neighbourhood during either precursor pulse. As a third breakthrough, the ALD of HfO2 from Hf(N(CH3)2)4 and H2O is implemented for the first time into 3D on-lattice kinetic Monte-Carlo (KMC).2 In this integrated approach (DFT+KMC), retaining the accuracy of the atomistic model in the higher-scale model leads to remarkable breakthroughs in our understanding. The resulting atomistic model allows direct comparison with experimental techniques such as X-ray photoelectron spectroscopy and quartz crystal microbalance.

Neonatal EEG classification using atomic decomposition

The electroencephalogram (EEG) is an important noninvasive tool used in the neonatal intensive care unit (NICU) for the neurologic evaluation of the sick newborn infant. It provides an excellent assessment of at-risk newborns and formulates a prognosis for long-term neurologic outcome.The automated analysis of neonatal EEG data in the NICU can provide valuable information to the clinician facilitating medical intervention. The aim of this thesis is to develop a system for automatic classification of neonatal EEG which can be mainly divided into two parts: (1) classification of neonatal EEG seizure from nonseizure, and (2) classifying neonatal background EEG into several grades based on the severity of the injury using atomic decomposition. Atomic decomposition techniques use redundant time-frequency dictionaries for sparse signal representations or approximations. The first novel contribution of this thesis is the development of a novel time-frequency dictionary coherent with the neonatal EEG seizure states. This dictionary was able to track the time-varying nature of the EEG signal. It was shown that by using atomic decomposition and the proposed novel dictionary, the neonatal EEG transition from nonseizure to seizure states could be detected efficiently. The second novel contribution of this thesis is the development of a neonatal seizure detection algorithm using several time-frequency features from the proposed novel dictionary. It was shown that the time-frequency features obtained from the atoms in the novel dictionary improved the seizure detection accuracy when compared to that obtained from the raw EEG signal. With the assistance of a supervised multiclass SVM classifier and several timefrequency features, several methods to automatically grade EEG were explored. In summary, the novel techniques proposed in this thesis contribute to the application of advanced signal processing techniques for automatic assessment of neonatal EEG recordings.

Ionization of atomic hydrogen and He+ by slow antiprotons

We study the ionization of H(1s), He+(1s) and He+(2s) by antiprotons in the energy range from 0.1 to 500 keV. We adopt a semiclassical single centre close-coupling approach in which the wavefunction for the electron is expanded in a B-spline basis centred on the nucleus of the atom/ion. Comparison is made with existing theoretical calculations and available experimental data. The results are encouraging.

Angular distributions of electrons in photoionization of 3s subshell of atomic chlorine

R-matrix calculated photoelectron angular distribution asymmetry parameters, beta for Cl+ 3s3p(5) P-3(o) and 3s(2)3p(3) (D-2(o))3d P-1(o) final ionic states in photoionization of the ground state of atomic Cl are presented in the photon energy range from threshold to 80 eV. The results, characterized by prominent autoionization structures which are sensitive to multielectron correlations, are compared with those recently measured by Whitfield et al (Whitfield S B, Kehoe K, Krause M 0 and Caldwell C D 2000 Phys. Rev. Lett. 84 4818). Contrary to experiment and previous theoretical calculations, our detailed CIV3 structure calculation (Deb N C, Crothers D S F, Felfli Z and Msezane A Z 2002 J. Phys. B: At. Mol. Opt. Phys. submitted) has identified the lowest P-1(o) level of Cl+ as 3S(2)3p(3)(D-2(o))3d P-1(o) rather than 3s3p(5) P-1(o). The implications and consequences of the measured data for the 3s P-1(o) level are also discussed in the context of our calculated energies for Cl+ and beta for 3d P-1(o).

Magnetically quantized continuum distorted-wave theory in atomic and molecular collisions

The continuum distorted-wave eikonal initial-state (CDW-EIS) theory of Crothers and McCann (J Phys B 1983, 16, 3229) used to describe ionization in ion-atom collisions is generalized (G) to GCDW-EIS to incorporate the azimuthal angle dependence of each CDW in the final-state wave function. This is accomplished by the analytic continuation of hydrogenic-like wave functions from below to above threshold, using parabolic coordinates and quantum numbers including magnetic quantum numbers, thus providing a more complete set of states. At impact energies lower than 25 keVu(-1), the total ionization cross-section falls off, with decreasing energy, too quickly in comparison with experimental data. The idea behind and motivation for the GCDW-EIS model is to improve the theory with respect to experiment by including contributions from nonzero magnetic quantum numbers. We also therefore incidentally provide a new derivation of the theory of continuum distorted waves for zero magnetic quantum numbers while simultaneously generalizing it. (C) 2004 Wiley Periodicals, Inc.

Microcontroller based double beam modulation system for atomic scattering experiments

Double beam modulation is widely used in atomic collision experiments in the case where the noise arising froth each of the beams exceeds the measured signal. A method for minimizing the statistical uncertainty in a measured signal in a given time period is discussed, and a flexible modulation and counting system based on a low cost PIC microcontroller is described. This device is capable of modifying the acquisition parameters in real time during the course of an experimental run. It is shown that typical savings in data acquisition time of approximately 30% can be achieved using this optimized modulation scheme.

Absolute Calibration of Atomic Density Measurements by Laser-Induced Fluorescence Spectroscopy with Two-Photon Excitation (TALIF)

The two-photon resonances of atomic hydrogen (? = 2 × 205.1 nm), atomic nitrogen (? = 2 × 206.6 nm) and atomic oxygen (? = 2 × 225.6 nm) are investigated together with two selected transitions in krypton (? = 2×204.2 nm) and xenon (? = 2×225.5 nm). The natural lifetimes of the excited states, quenching coefficients for the most important collisions partners, and the relevant ratios of the two-photon excitation cross sections are measured. These data can be applied to provide a calibration for two-photon laser-induced fluorescence measurements based on comparisons with spectrally neighbouring noble gas resonances.

Characterization and parametrization in terms of atomic number of x-ray emission from K-shell filling during ion-surface interactions

When highly charged ions are incident on a surface, part of their potential energy is emitted as characteristic radiation. The energies and yields of these characteristic x rays have been measured for a series of elements at the Tokyo electron-beam ion trap. These data have been used to develop a simple model of the relaxation of the hollow atoms which are formed as the ion approaches the surface, as well as a set of semiempirical scaling laws, which allow for the ready calculation of the K-shell x-ray spectrum which would be produced by an arbitrary slow bare or hydrogenlike ion on a surface. These semiempirical scaling laws can be used to assess the merit of highly charged ion fluorescence x-ray generation in a wide range of applications.

Extracting a more realistic pseudopotential for aluminum, lead, niobium and tantalum from superconductor electron tunnelling spectroscopy data

Electron tunnelling spectroscopy, developed to extract superconductive metals the electron-phonon spectral density, $\alpha^2F(\nu)$, is found to be a powerful tool also for extracting a more realistic pseudopotential from such metals. The pseudopotential so extracted has a range of surprising but physically reasonable properties and regenerates $\alpha^2F(\nu)$ accurately. Free from most of its long-standing uncertainties, thie pseudopotential may be useful in a number of active fields.

Polar distribution of ablated atomic material during the pulsed laser deposition of Cu in vacuum: Dependence on focused laser spot size and power density

Experiments have been carried out to investigate the polar distribution of atomic material ablated during the pulsed laser deposition of Cu in vacuum. Data were obtained as functions of focused laser spot size and power density. Thin films were deposited onto flat glass substrates and thickness profiles were transformed into polar atomic flux distributions of the form f(theta)=cos(n) theta. At constant focused laser power density on target, I=4.7+/-0.3X10(8) W/cm(2), polar distributions were found to broaden with a reduction in the focused laser spot size. The polar distribution exponent n varied from 15+/-2 to 7+/-1 for focused laser spot diameter variation from 2.5 to 1.4 mm, respectively, with the laser beam exhibiting a circular aspect on target. With the focused laser spot size held constant at phi=1.8 mm, polar distributions were observed to broaden with a reduction in the focused laser power density on target, with the associated polar distribution exponent n varying from 13+/-1.5 to 8+/-1 for focused laser power density variation from 8.3+/-0.3X10(8) to 2.2+/-0.1X10(8) W/cm(2) respectively. Data were compared with an analytical model available within the literature, which correctly predicts broadening of the polar distribution with a reduction in focused laser spot size and with a reduction in focused laser power density, although the experimentally observed magnitude was greater than that predicted in both cases. (C) 1996 American Institute of Physics.

Deployment on GPUs of an application in computational atomic physics

This paper describes the deployment on GPUs of PROP, a program of the 2DRMP suite which models electron collisions with H-like atoms and ions. Because performance on GPUs is better in single precision than in double precision, the numerical stability of the PROP program in single precision has been studied. The numerical quality of PROP results computed in single precision and their impact on the next program of the 2DRMP suite has been analyzed. Successive versions of the PROP program on GPUs have been developed in order to improve its performance. Particular attention has been paid to the optimization of data transfers and of linear algebra operations. Performance obtained on several architectures (including NVIDIA Fermi) are presented.

Taking nanomedicine teaching into practice with atomic force microscopy and force spectroscopy

© 2015 The American Physiological Society