Search results for "Spectrum analysis"
showing 10 items of 287 documents
A multi-step mechanism and integrity of titanate nanoribbons.
2014
A one-step hydrothermal treatment of TiO2 powders under strongly basic conditions has been used to synthesize titanate nanoribbons. The nanoparticles were thoroughly characterized using several methods including transmission electron microscopy (TEM), X-ray diffraction (XRD), Raman spectroscopy and X-ray photoelectron spectrometry (XPS) to determine their morphological, structural and chemical characteristics. The influence of the nature and size of the TiO2 precursor and of the reaction duration on the formation of the nanoribbons was investigated. The conditions required to obtain only titanate nanoribbons with a width ranging from 100 to 200 nm and several tens of micrometers in length w…
Harmonic behavior of trehalose-coated carbon-monoxy-myoglobin at high temperature.
1999
Abstract Embedding biostructures in saccharide glasses protects them against extreme dehydration and/or exposure to very high temperature. Among the saccharides, trehalose appears to be the most effective bioprotectant. In this paper we report on the low-frequency dynamics of carbon monoxy myoglobin in an extremely dry trehalose glass measured by neutron spectroscopy. Under these conditions, the mean square displacements and the density of state function are those of a harmonic solid, up to room temperature, in contrast to D 2 O-hydrated myoglobin, in which a dynamical transition to a nonharmonic regime has been observed at ∼180K (Doster et al., 1989. Nature. 337:754–756). The protective ef…
Duloxetine serum concentrations and clinical effects. Data from a therapeutic drug monitoring (TDM) survey.
2009
INTRODUCTION The aim of this study was to relate drug concentrations in serum and clinical effects in patients treated with the new antidepressant duloxetine. METHODS Data were obtained from a newly established therapeutic drug monitoring (TDM) survey. Duloxetine was measured using HPLC with UV detection and clinical effects by the clinical global impressions (CGI) scale for improvement. RESULTS The study included 103 depressed inpatients (69% female). Patients under duloxetine monotherapy who were very much improved according to CGI had significantly (p<0.05) higher serum levels than patients with moderate, minimal or lacking improvement (mean+/-SD and range, 93+/-53 ng/mL and 30-182 ng/mL…
The effect of water on protein dynamics
2004
Neutron diffraction and spectroscopy were applied to describe the hydration and dynamics of a soluble protein and a natural membrane from extreme halophilic Archaea. The quantitative dependence of protein motions on water activity was clearly illustrated, and it was established that a minimum hydration shell is required for the systems to access their functional resilience, i.e. a dynamics state that allows biological activity.
Polar motion prediction using the combination of SSA and Copula-based analysis
2018
The real-time estimation of polar motion (PM) is needed for the navigation of Earth satellite and interplanetary spacecraft. However, it is impossible to have real-time information due to the complexity of the measurement model and data processing. Various prediction methods have been developed. However, the accuracy of PM prediction is still not satisfactory even for a few days in the future. Therefore, new techniques or a combination of the existing methods need to be investigated for improving the accuracy of the predicted PM. There is a well-introduced method called Copula, and we want to combine it with singular spectrum analysis (SSA) method for PM prediction. In this study, first, we…
Structural and vibrational study of the tautomerism of histamine free-base in solution.
2003
Infrared and Raman spectroscopy in H(2)O and D(2)O and quantum Density Functional calculations were used to determine the structure of histamine free-base in aqueous solution. A quantum mechanical study of the tautomeric equilibrium of histamine free-base in solution was performed at the 6-311G level. Electronic correlation energies were included by using the hybrid functional B3LYP. The solvent was simulated as a continuum characterized by a dielectric constant, and the quantum system (solute) was placed in an ellipsoidal cavity. Solute-solvent electrostatic interaction was calculated by means a multipolar moment expansion introduced in the Hamiltonian. Four relevant histamine conformation…
Speciation and Mobility of Arsenic in Agricultural Lime
2009
Agricultural liming materials are used to correct soil acidity and to improve plant growth and microbial functionality. A relatively low-grade agricultural lime was found to contain up to 125 mg kg(-1) arsenic (As), which is above any fertilizing materials code threshold. The color of the milled material is brown due to ample oxide dendrites. Microprobe elemental maps confirmed that these accessory oxide mineral phases are responsible for the elevated As concentrations in the limestone. The black Mn-bearing dendrites contain minor amounts of As, whereas the brown Fe-bearing dendrites contain the major part of the As inventory, with an Fe/As molar ratio around 100. Because the elemental maps…
Properties and amino acid composition of pure epoxide hydratase
1975
1. Introduction Rat liver epoxide hydratase [EC 4.2.1.631 which catalyses the conversion of epoxides to trurans-dihydro- diols has been purified to apparent homogeneity as determined by three independent criteria [l] . The preparation obtained was capable of catalysing the hydration of both styrene oxide and the 4,5- (K- region)epoxide of benzo(a)pyrene [ 11. Epoxides of polycyclic hydrocarbons have been implicated as the agents responsible for the cytotoxic and carcinogenic properties of such compounds (for reviews see [2-41). A detailed knowledge of the properties of epoxide hydratase may, therefore, contribute towards an understanding of the mechanisms of cytotoxicity and carcinogenesis.…
Red Blood Cells Polarize Green Laser Light Revealing Hemoglobin's Enhanced Non-Fundamental Raman Modes
2014
In general, the first overtone modes produce weak bands that appear at approximately twice the wavenumber value of the fundamental transitions in vibrational spectra. Here, we report the existence of a series of enhanced non-fundamental bands in resonance Raman (RR) spectra recorded for hemoglobin (Hb) inside the highly concentrated heme environment of the red blood cell (RBC) by exciting with a 514.5 nm laser line. Such bands are most intense when detecting parallel-polarized light. The enhancement is explained through excitonic theory invoking a type C scattering mechanism and bands have been assigned to overtone and combination bands based on symmetry arguments and polarization measureme…
Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets
2010
The harmonic and anharmonic frequencies of fundamental vibrations in formaldehyde and water were successfully estimated using the B3LYP Kohn-Sham limit. The results obtained with polarization- and correlation-consistent basis sets were fitted with a two-parameter formula. Anharmonic corrections were obtained by a second order perturbation treatment (PT2). We compared the performance of the PT2 scheme on the two title molecules using SCF, MP2 and DFT (BLYP, B3LYP, PBE and B3PW91 functionals) methods combined with polarization consistent pc-n (n = 0, 1, 2, 3, 4) basis sets, Dunning’s basis sets (aug)-cc-pVXZ where X = D, T, Q, 5, 6 and Pople’s basis sets up to 6-311++G(3df,2pd). The influence…