The accuracy of whole brain N-acetylaspartate quantification

A non-localizing pulse sequence to quantify the total amount of N-acetylaspartate (NAA) in the whole brain (WBNAA) was introduced recently [Magn. Reson. Med. 40, 684–689 (1998)]. However, it is known that regional magnetic field inhomogeneities, ΔB₀s, arising from susceptibility differences at tissue interfaces, shift and broaden local resonances to outside the integration window, leading to an underestimation of the true amount of NAA in the entire brain. To quantify the upper limit of this loss, the whole-head proton MR spectrum (¹H-MRS) of the water was integrated over the same frequency width as the NAA. The ratio of this area/total-water-line was 75 ± 5% in 5 volunteers. The procedure was repeated with the brain-only water peak, obtained by summing signals only from voxels within that organ from a three-dimensional chemical-shift-imaging (3D CSI) set. It indicated that <10% of the water signal loss occurred in the brain. Therefore, by analogy, WBNAA accounts for >90% of that metabolite.     

Quantitative Evaluation of the Lactate Signal Loss and Its Spatial Dependence in PRESS Localized H NMR Spectroscopy

Localized ¹H NMR spectroscopy using the 90°−t₁−180°−t₁+t₂−180°−t₂−Acq. PRESS sequence can lead to a signal loss for the lactate doublet compared with signals from uncoupled nuclei which is dependent on the choice of t₁ and t₂. The most striking signal loss of up to 78% of the total signal occurs with the symmetrical PRESS sequence (t₁=t₂) at an echo time of 2/J (290 ms). Calculations have shown that this signal loss is related to the pulse angle distributions produced by the two refocusing pulses which leads to the creation of single quantum polarization transfer (PT) as well as to not directly observable states (NDOS) of the lactate AX₃ spin system: zero- and multiple-quantum coherences, and longitudinal spin orders. In addition, the chemical shift dependent voxel displacement (VOD) leads to further signal loss. By calculating the density operator for various of the echo times TE=n/J, n=1, 2, 3, …, we calculated quantitatively the contributions of these effects to the signal loss as well as their spatial distribution. A maximum signal loss of 75% can be expected from theory for the symmetrical PRESS sequence and TE=2/J for Hamming filtered sinc pulses, whereby 47% are due to the creation of NDOS and up to 28% arise from PT. Taking also the VOD effect into account (2 mT/m slice selection gradients, 20-mm slices) leads to 54% signal loss from NDOS and up to 24% from PT, leading to a maximum signal loss of 78%. Using RE-BURP pulses with their more rectangular pulse angle distributions reduces the maximum signal loss to 44%. Experiments at 1.5 T using a lactate solution demonstrated a maximum lactate signal loss for sinc pulses of 82% (52% NDOS, 30% PT) at TE=290 ms using the symmetrical PRESS sequence. The great signal loss and its spatial distribution is of importance for investigations using a symmetrical PRESS sequence at TE=2/J.     

In Vivo Detection of N-Coupled Protons in Rat Brain by ISIS Localization and Multiple-Quantum Editing

Three-dimensional image-selected in vivo spectroscopy (ISIS) was combined with phase-cycled ¹H–¹⁵N heteronuclear multiple-quantum coherence (HMQC) transfer NMR for localized selective observation of protons J-coupled to ¹⁵N in phantoms and in vivo. The ISIS–HMQC sequence, supplemented by jump–return water suppression, permitted localized selective observation of 2–5 μmol of [¹⁵N_indole]tryptophan, a precursor of the neurotransmitter serotonin, through the ¹⁵N-coupled proton in 20–40 min of acquisition in vitro at 4.7 T. In vivo, the amide proton of [5-¹⁵N]glutamine was selectively observed in the brain of spontaneously breathing ¹⁵NH₄⁺-infused rats, using a volume probe with homogeneous ¹H and ¹⁵N fields. Signal recovery after three-dimensional localization was 72–82% in phantoms and 59 ± 4% in vivo. The result demonstrates that localized selective observation of ¹⁵N-coupled protons, with complete cancellation of all other protons except water, can be achieved in spontaneously breathing animals by the ISIS–HMQC sequence. This sequence performs both volume selection and heteronuclear editing through an addition/subtraction scheme and predicts the highest intrinsic sensitivity for detection of ¹⁵N-coupled protons in the selected volume. The advantages and limitations of this method for in vivo application are compared to those of other localized editing techniques currently in use for non-exchanging protons.     

Synthesis and luminescent study of diphosphine-Pt-disulfide complexes for OLED

Three novel diphosphine-Pt-disulfide complexes were synthesized and characterized by ¹H NMR, mass spectrometry and elemental analysis. As a diphosphine, 1,8-bis(diphenylphosphino)naphthalene (dppn), rac-2,2^′-bis(diphenylphosphino)-1,1^′-binaphthyl (dppbn), or 1,1^′-bis(diphenylphosphino)ferrocene (dppf) was employed and chelated to the Pt(II) center. As an anion, p-tolylsulfide (4-SC₆H₄CH₃) was incorporated to Pt(II) center subsequently, yielding (dppn)Pt(4-SC₆H₄CH₃)₂ (1), (dppbn)Pt(4-SC₆H₄CH₃)₂ (2), or (dppf)Pt(4-SC₆H₄CH₃)₂ (3). The photophysical properties of the resulting Pt complexes were investigated with UV–VIS spectroscopy, photoluminescence (PL) spectroscopy and transient PL. Charge Transfer absorptions between the metal and the ligand of 2 and 3 were observed at 320–350 nm in the UV–VIS spectra whereas such noticeable absorption was not observed in 1. The solid films of 1 and 3 showed luminescence at 600 and 580 nm, respectively, while that of 2 did not show emission at the room temperature. The complex 3 exhibited two excited state lifetimes, 23 and 125 ns, at room temperature, and the weighting factor for 125 ns state is only 10% of that for 23 ns one. It means that the prominent luminescence was fluorescence and the intersystem crossing through LS coupling is relatively weak.     

Giant Nernst effect in the pseudogap phase of high Tc superconductors

We have investigated theoretically the Nernst effect in unconventional (d-wave) charge and spin density waves (UDW). In the presence of magnetic field, Landau levels are formed, and the gapless behaviour of the low energy excitations change into gapped behaviour. When additional electric field is applied, the quasiparticles drift with a velocity of E × B/B², and carry entropy. From this, the Nernst coefficient can be calculated using the Kelvin relation. The present results account very nicely for the measured Nernst signal in the pseudogap phase of high T_c superconductor La_2−xSr_xCuO₄ and Bi₂Sr_2−yLa_yCuO₆. This indicates that the large Nernst effect is a clear signiture of UDW.     

Ab initio study of the chemical states of water on Cr2O3(0 0 0 1): From the isolated molecule to saturation coverage

The reactivity of the (0 0 0 1)-Cr–Cr₂O₃ surface towards water was studied by means of periodic DFT + U. Several water coverages were studied, from 1.2H₂O/nm² to 14.1H₂O/nm², corresponding to ¼, 1, 2 and 3 water/Cr at the (0 0 0 1)-Cr₂O₃ surface, respectively. With increasing coverage, water gradually completes the coordination sphere of the surface Cr atoms from 3 (dry surface) to 4 (1.2 and 4.7H₂O/nm²), 5 (9.4H₂O/nm²) and 6 (14.1H₂O/nm²). For all studied coverages, water replaces an O atom from the missing above plane. At coverages 1.2 and 4.7H₂O/nm², the Cr–O_s (surface oxygen) acid–base character and bond directionality govern the water adsorption. The adsorption is molecular at the lowest coverage. At 4.7H₂O/nm², molecular and dissociative states are isoenergetic. The activation energy barrier between the two states being as low as 12 kJ/mol, allowing protons exchanges between the OH groups, as evidenced by ab inito molecular dynamics at room temperature. At coverages of 9.4 and 14.1H₂O/nm², 1D- (respectively, 2D-) water networks are formed. The resulting surface terminations are –Cr(OH)₂ and –Cr(OH)₃– like, respectively. The increased stability of those terminations as compared to the previous ones are due to the stabilization of the adsorbed phase through a H-bond network and to the increase in the Cr coordination number, stabilizing the Cr (t_2g) orbitals in the valence band. An atomistic thermodynamic approach allows us to specify the temperature and water pressure domains of prevalence for each surface termination. It is found that the –Cr(OH)₃-like, –Cr(OH)₂ and anhydrous surfaces may be stabilized depending on (T, P) conditions. Calculated energies of adsorption and OH frequencies are in good agreement with published experimental data and support the full hydroxylation model, where the Cr achieves a 6-fold coordination, at saturation.     

Multi-components of T2 relaxation in ex vivo cartilage and tendon

The multi-components of T₂ relaxation in cartilage and tendon were investigated by microscopic MRI (μMRI) at 13 and 26 μm transverse resolutions. Two imaging protocols were used to quantify T₂ relaxation in the specimens, a 5-point sampling and a 60-point sampling. Both multi-exponential and non-negative-least-square (NNLS) fitting methods were used to analyze the μMRI signal. When the imaging voxel size was 6.76 × 10⁻⁴ mm³ and within the limit of practical signal-to-noise ratio (SNR) in microscopic imaging experiments, we found that (1) canine tendon has multiple T₂ components; (2) bovine nasal cartilage has a single T₂ component; and (3) canine articular cartilage has a single T₂ component. The T₂ profiles from both 5-point and 60-point methods were found to be consistent in articular cartilage. In addition, the depletion of the glycosaminoglycan component in cartilage by the trypsin digestion method was found to result in a 9.81–20.52% increase in T₂ relaxation in articular cartilage, depending upon the angle at which the tissue specimen was oriented in the magnetic field.     

The experimental and theoretical investigation of vibration spectra in ferroelectric semiconductor SbSBrxI1−x crystals

The vapor grown SbSBr_xI_1−x (x=0.1; 0.5; 0.9) crystals with clear mirror surfaces have been used for infrared reflection measurements with Fourier spectrometer. The vibration frequencies along c(z)-axis have been derived from Kramers–Kroning and optical parameters fitting analysis of the experimental reflectivity spectra at T=300 K. The theoretical vibration spectra of SbSBr_xS_1−x (x=0.1; 0.5; 0.9) crystals in paraelectric phase (T=300 K) along c(z)-axis have been determined in quasiharmonic approximation by diagonalization of dynamical matrix. The theoretical vibration spectra of these crystals in a–b(x−y) plane have been determined in harmonic approximation. In this work we discuss the nature of anharmonism in SbSBr_xI_1−x crystals along the c(z)-axis.     

Condition for adiabatic passage in the earth’s-field NMR technique

The equation of motion dM/dt=γ M×B(t) is solved for the case B(t)=jB_p(t)+kB_e. The field B_e is a small static field, typically the earth’s field. The field B_p(t) decays exponentially toward zero with time constant T. This decay is produced by an overdamped switching transient that occurs near the end of the rapid cutoff of the coil current used to polarize the sample. It is assumed that B_p is initially large compared to B_e, and that magnetization M is initially along the resultant field B. Exact solutions are obtained numerically for several decay time constants of B_p, and the motion of M is depicted graphically. It is found that for adiabatic passage, the final cone angle β of the precession in field B_e is related to the decay time constant of B_p by β=2e^{−(π/2)ω_eT}. This is confirmed by measurements of the amplitudes of the ensuing free-precession signals for various decay rates of B_p. Near-perfect adiabatic passage (magnetization aligned within 2° of the earth’s field) can be achieved for time constants T2.6/ω_e. For the case of sudden passage, an approximate analytic solution is developed by linearizing the equation of motion in the laboratory frame of reference. For the adiabatic case, an approximate analytic solution is obtained by linearizing the equation of motion in a rotating frame of reference that follows the resultant field B=B_p+B_e.     

Cycloaddition of 2′-azidoethyl glycosides to fullerene[C60] under ultrasonic irradiation

The reactions of fullerene[C₆₀] with 2′-azidoethyl 2,3,4,6-tetra-O-acetyl-α-d-mannopyranoside (2a) and 2′-azidoethyl 2,3,4,6-tetra-O-acetyl-β-d-galactopyranoside (2b) under ultrasonic irradiation cause the cycloaddition of 2′-azidoethyl glycosides to fullerene[C₆₀] and lead to d-glycosyl fullerene[C₆₀] derivatives 3a and 3b, respectively. The glycosyl fullerene[C₆₀] derivatives were characterized by ¹H and ¹³C NMR, UV–vis, FAB-MS, FT-IR spectra and were a 1:1 glycoside fullerene [C₆₀]-adduct.     

Analogous study in low magnetic field between Cu–Ge and Cu–Si ferrites

Two series of mixed copper ferrites, Cu_1+x Ge_x Fe_2−2x O₄ and Cu_1+x Si_x Fe_2−2x O₄, have been analogously investigated for x=0.0, 0.05, 0.1, 0.15, 0.2, 0.25 and 0.3. The two systems were prepared using the standard ceramic techniques. X-ray diffraction analysis indicates that both systems formed in a single phase cubic spinel structure. The lattice parameter has a constant value (0.838 nm±0.001) for the two series. The grain diameter was estimated from the scanning electron microscope micrographs for the two series. Some magnetic properties were measured at room temperature. The magnetization M was measured in the range of magnetizing field up to 5500 Am⁻¹. The relative permeability (μ_r) was calculated from the B–H relation. The B–H loops were measured at constant magnetizing current (I=2.5 A which is equivalent to 900 Am⁻¹). Also, the hystersis area and the magnetic parameters B_r, B_s, m_R (B_r/B_s) and apparent energy loss (E) were estimated from the B–H loops; μ_r, B_r, B_s and E are composition dependent.     

Effectiveness of ultrasound for the destruction of Mycobacterium sp. strain (6PY1)

Ultrasound is widely used to disinfect drinking water and wastewater due to its strong physical and chemical effects on microorganisms. The aim of this study was to investigate the effect of ultrasound on the destruction of Mycobacterium strain 6PY1. Ultrasound waves (20 kHz or 612 kHz) were used to treat aqueous suspensions of Mycobacterium at different volumes, initial bacterial concentrations, and power densities. At the same power density and the same exposure time, sonication at high frequency resulted in a lower destruction of Mycobacterium sp. 6PY1 (35.5%) than sonication at low frequency (93%). The percentage of removal was not significantly affected by the volume of the irradiated suspension (150–300 ml) or the initial cell concentration (2.15 × 10⁻³–1.4 × 10⁻² mg protein L⁻¹). At low frequency, the removal percentage of Mycobacterium sp. 6PY1 increased with increasing the power density, with a constant level reached after a certain power density. At high frequency, the removal percentage of Mycobacterium sp. 6PY1 increased with increasing the power density. The mechanism of cell killing was investigated by examining the effects of OH radical scavengers such as sodium carbonate. At high frequency the presence of sodium carbonate suppressed the removal process. However, at low frequency the removal process was not affected, thus indicating that OH radicals have a negligible role in this case. The latter result was supported by ten time’s H₂O₂ production at high frequency greater than that at low frequency.     

Conductometric and thermodynamic studies on the ionic association of HCOONH4, phCOONH4, HCOONa and phCOONa in aqueous–organic solvents

The specific conductance of ammonium formate, ammonium benzoate, sodium formate and sodium benzoate in (10%, 20% and 30% (W/W)) methanol–water, ethanol–water and glycerol–water mixtures at different temperatures (293, 298, 303 and 308 K) was measured.The molar conductance (Λ), limiting molar conductance (Λ₀), limiting ionic conductance (λ₀), association constants (K_A), the activation energy of the transport process (E_a), Walden product (Λ₀η₀), hydrodynamic radii (1/r_s⁺ + 1/r_s⁻)^− 1, transfer numbers of the studied ions (t), standard thermodynamic parameters of association (ΔG_A, ΔH_A and ΔS_A) were calculated and discussed.The results show that, the molar conductance and the limiting molar conductance values were decreased as the relative permittivity of the solvent decreased while, the association constant increased. Also the results show that the molar conductance, the limiting molar conductance and the association constant values were increased as the temperature increased indicating that the association process is an endothermic one.     

The set of equivalent classes of invariant star products on (G; β1)

This article, in conjunction with a previous one, proves Drinfeld's theorems about invariant star products, ISPS, on a connected Lie group G endowed with an invariant symplectic structure β₁ ε ²( ). In particular, we prove that every formal 2-cocycle · ² ( ))[[ ]] determines an ISP, , and conversely any ISP, F, determines a formal 2-cocycle fx360-1 such that F is equivalent to . We also prove that two ISPS and are equivalent if and only if the cohomology classes of and coincide. These properties define a bijection between the set of equivalent classes of ISP on (G; β₁) and the set · ²( )[[ ]].     

Observation of record flux pinning in melt-textured NEG-123 superconductor doped by Nb, Mo, and Ti nanoparticles

Flux pinning in melt-processed (Nd_0.33Eu_0.33Gd_0.33)Ba₂Cu₃O_y “NEG-123” + 35 mol% Gd₂BaCuO₅ “NEG-211” (70 nm in size) composite doped by TiO₃, MoO₃ and Nb₂O₅ achieved record values. The optimum values of all three dopands were found to be around 0.1 mol%. Transmission electron microscope (TEM) analysis found clouds of <10 nm sized particles in the NEG-123 matrix, shifting the pinning particle size distribution to significantly lower values. TEM by energy dispersive X-ray spectroscopy (EDX) analysis clarified that these nanoparticles contained a significant amount of Nb, Mo, and Ti. Appearance of nanometer-sized defects correlated with a significantly improved flux pining at low and medium magnetic fields, which was particularly significant at high temperatures. In the Nb-doped sample, a record J_c value of 925 kA/cm² at the secondary peak field (4.5 T) was achieved at 65 K, 640 kA/cm² at zero field at 77 K, and 100 kA/cm² at 90.2 K, the last value having been up to now considered as a good standard for REBa₂Cu₃O_y “RE-123” materials at 77 K. The greatly improved J_c–B performance in Nb/Mo/Ti doped samples can be easily translated to large-scale LRE-123 (LRE = light rare earths, Nd, Eu, Gd, Sm) blocks intended for real superconducting super-magnets applications.     

Submillimeter-Wave Spectroscopy of TiCl in the Ground Electronic State

The submillimeter-wave rotational transitions of TiCl in the ground state were observed using a double-modulation technique. TiCl was generated in a DC-discharge of a mixture of TiCl₄ vapor (less than 1 mTorr) and Ar buffer gas (80 mTorr) at a current of 200 mA. The ⁴Φ_3/2, ⁴Φ_5/2, ⁴Φ_7/2, and ⁴Φ_9/2 spin components of Ti³⁵Cl (v=0, 1, 2) and Ti³⁷Cl (v=0) were detected. The data were analyzed using effective rotational constants for each spin component as well as with the usual N² reduced Hamiltonian. Recent Fourier transform and laser data were included in our fits and we confirm that the ground state of TiCl is a ⁴Φ_r electronic state.     

Generation of laser-polarized xenon using fiber-coupled laser-diode arrays narrowed with integrated volume holographic gratings

Volume holographic gratings (VHGs) can be exploited to narrow the spectral output of high-power laser-diode arrays (LDAs) by nearly an order of magnitude, permitting more efficient generation of laser-polarized noble gases for various applications. A 3-fold improvement in ¹²⁹Xe nuclear spin polarization, P_Xe, (compared to a conventional LDA) was achieved with the VHG-LDA’s center wavelength tuned to a wing of the Rb D₁ line. Additionally, an anomalous dependence of P_Xe on the xenon density within the OP cell is reported—including high P_Xe values (>10%) at high xenon partial pressures (1000 torr).     

Dynamical and symmetry groups of the SU(2) Kepler problem

It is well known that the MIC–Kepler problem, an extension of the three-dimensional Kepler problems, admits the same dynamical and symmetry groups as the Kepler problem. This paper aims to study dynamical and symmetry groups of the SU(2) Kepler problem, where the SU(2) Kepler problem is defined to be the dynamical system reduced from the eight-dimensional conformal Kepler problem through an SU(2) symmetry and turns out to be an extension of the five-dimensional Kepler problem. It is shown that the SU(2) Kepler problem admits a dynamical group SO^*(8) and that the phase space of the SU(2) Kepler problem is symplectomorphic with a co-adjoint orbit of SO^*(8), on which the Kirillov–Kostant–Souriau form is defined. It is further shown that the subgroups, SU(4), SU^*(4), and Sp(2)×_SR⁵, of SO^*(8) provide the symmetry groups, SU(4)/Z₂SO(6), SU^*(4)/Z₂SO₀(1,5), and (Sp(2)×_SR⁵)/Z₂SO(5)×_SR⁵, of the SU(2) Kepler problem with negative, positive, and zero energies, respectively, where ×_S denotes a semi-direct product. Furthermore, constants of motion for the SU(2) Kepler problem are found together with their Poisson brackets. The symmetry Lie algebra formed by constants of motion is shown to be isomorphic with so(6)su(4), so(1,5)su^*(4), or so(5)_SR⁵sp(2)_SR⁵, depending on whether the energy is negative, positive, or zero, where _S denotes a semi-direct sum. These Lie algebras are subalgebras of so^*(8)so(2,6).     

The Electric Dipole and the Nuclear Quadrupole Moment of Methyl Bromide in the Ground Vibrational State

A set of high-resolution Stark measurements at millimeter-wave frequencies is reported for CH₃⁷⁹Br and CH₃⁸¹Br. These results are analyzed together with previous data available in the literature to find new sets of molecular (rotational, hyperfine, and dipole moments) constants for both isotopic species. A particular improvement is obtained in the evaluation of the dipole moments, whose values are μ(79) = 1.82171 (26) 0, μ(8l) = 1.82185 (26) D, and for the hyperfine-structure parameters, which are estimated by assuming the most recent model for centrifugal distortion (M. R. Aliev and J. T. Hougen, J. Mol. Spectrosc.106, 110-123 (1984)), obtaining eqQ⁷⁹₀ = 577.1088 (57) MHz, χ⁷⁹_J = −0.63 (16) kHz, χ⁷⁹_K = 12.6 (16) kHz and eqQ⁸¹₀ = 482.1030 (94) MHz, χ⁸¹_J = −0.57 (17) kHz, χ⁸¹_K = 9.3 (22) kHz.     

Study of interaction of a fluorescent probe with DNA

The zinc complex of 2-[2-(3, 5-bis(2-pyridylmethyl)aminomethyl-4-hydroxy-phenyl) ethylene]-5-methylpyrazine (1) could bind with the calf thymus deoxyribonucleic acid (ct-DNA). The binding behaviors between them were studied by fluorescence and absorption spectral assay. The absorption titration of 1-Zn with ct-DNA showed no bathochromic shift and hypochromic effect. No anisotropy increase was observed when ct-DNA was added to 1-Zn solution. They both proved the lack of intercalation interaction between 1-Zn and ct-DNA. The ionic strength experiment, Scatchard plot, study of interaction between 1-Zn and denatured ct-DNA all revealed that the interaction mode between 1-Zn and ct-DNA was electrostatic interaction. Binding constant was estimated to be 7.96×10⁴ L moL⁻¹.