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Magnetic Resonance Spectra (magnetic + resonance_spectrum)
Kinds of Magnetic Resonance Spectra Selected AbstractsPrincipal Component Analysis-Ranking as a Variable Selection Method for the Simulation of 13C Nuclear Magnetic Resonance Spectra of Xanthones Using Artificial Neural NetworksMOLECULAR INFORMATICS, Issue 7 2007Mehdi Jalali-Heravi No abstract is available for this article. [source] Evaluation of the potential of polymeric carriers based on chitosan- grafted -polyacrylonitrile in the formulation of drug delivery systemsJOURNAL OF APPLIED POLYMER SCIENCE, Issue 3 2010A. A. Sarhan Abstract Graft copolymerization of chitosan with acrylonitrile (AN) was carried out by free radical polymerization using KMnO4 and oxalic acid as a combined redox initiator system. Graft copolymerization was confirmed by Fourier transform infrared spectra (FTIR), proton nuclear magnetic resonance spectra (1H-NMR), thermal gravimetric analysis (TGA) measurements, and wide angle X-ray diffraction (WAXD). In addition, further modification of the cyano groups of the grafted copolymers was performed by partial hydrolysis into carboxylic function groups with various extents. The extent of hydrolysis was monitored using FTIR spectroscopy. The potential of the hydrolyzed and unhydrolyzed grafted copolymers as polymeric carriers for drug delivery systems was extensively studied by preparation of tablets incorporated with methyl orange (MO) as a drug model. In vitro drug release was carried out in simulated gastric and intestinal conditions. The effects of grafting percentage (GP) and the extent of hydrolysis on the release kinetics were evaluated. Release continued up to 24 h for both hydrolyzed and unhydrolysed chitosan- g -PAN copolymers. The nature of drug transport through the polymer matrices was studied by comparing with power law or Kormeyer-Peppas equation. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2010 [source] Resin-IV: Synthesis and characterization of terpolymers derived from 2-hydroxyacetophenone, melamine, and formaldehydeJOURNAL OF APPLIED POLYMER SCIENCE, Issue 5 2008R. H. Gupta Abstract Terpolymer resins (2-HAMF) were prepared by the condensation of 2-hydroxyacetophenone and melamine with formaldehyde in the presence of acid catalyst and using varied molar ratios of reacting monomers. Compositions of terpolymers have been determined by elemental analysis. The number average molecular weights (Mn) have been determined by conductometric titration in nonaqueous medium. Viscometric measurements in dimethyl sulfoxide have been carried out with a view to ascertain the characteristic functions and constants. Electronic spectra, infrared and nuclear magnetic resonance spectra were studied to elucidate the structure. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008 [source] Applications of neural network analyses to in vivo 1H magnetic resonance spectroscopy of Parkinson disease patientsJOURNAL OF MAGNETIC RESONANCE IMAGING, Issue 1 2002David Axelson PhD Abstract Purpose To apply neural network analyses to in vivo magnetic resonance spectra of controls and Parkinson disease (PD) patients for the purpose of classification. Materials and Methods Ninety-seven in vivo proton magnetic resonance spectra of the basal ganglia were recorded from 31 patients with (PD) and 14 age-matched healthy volunteers on a 1.5-T imager. The PD patients were grouped as follows: probable PD (N = 15), possible PD (N = 11), and atypical PD (N = 5). Total acquisition times of approximately five minutes were achieved with a TE (echo time) of 135 msec, a TR (repetition time) of 2000 msec, and 128 scan averages. Neural network (back propagation, Kohonen, probabilistic, and radial basis function) and related (generative topographic mapping) data analyses were performed. Results Conventional data analysis showed no statistically significant differences in metabolite ratios based on measuring signal intensities. The trained networks could distinguish control from PD with considerable accuracy (true positive fraction 0.971, true negative fraction 0.933). When four classes were defined, approximately 88% of the predictions were correct. The multivariate analysis indicated metabolic changes in the basal ganglia in PD. Conclusion A variety of neural network and related approaches can be successfully applied to both qualitative visualization and classification of in vivo spectra of PD patients. J. Magn. Reson. Imaging 2002;16:13,20. © 2002 Wiley -Liss, Inc. [source] The study of the creatine kinase in rat brain during ischemia by magnetization transfer and biochemical analysisJOURNAL OF NEUROCHEMISTRY, Issue 2003D. Dobrota Various methods are used to study the biochemical changes in the central nervous system under normal and pathological conditions. The magnetization transfer 31P magnetic resonance technique was used here to measure the creatine kinase (CK) reaction rate constant in vivo in rats with cerebral ischemia. The measurements indicated that the rate constant of the CK reaction was significantly reduced in the case of chronic brain ischemia in aged rats. The similar reduction of the creatine kinase activity was found in the ischemic rat brain homogenate measured by biochemical analysis. At the same time, corresponding conventional phosphorus magnetic resonance spectra showed negligible or no change in signal intensities of compounds containing macroergic phosphates. Acknowledgements: This work was supported by the Grant Category C and Comenius University Grant No. X/2003. [source] Fast and Almost Complete Nitridation of Mesoporous Silica MCM-41 with Ammonia in a Plug-Flow ReactorJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 1 2010Fumitaka Hayashi The title reaction proceeded well to yield silicon (oxy)nitride at 973,1323 K using a plug-flow reactor. The degree of nitridation was studied as a function of temperature and time of nitridation, the sample weight, and the flow rate of ammonia. It was dependent on the reaction temperature and the amount of ammonia supplied per sample weight. The nitridation at 1273 K for 10,25 h yielded the oxynitride with 36,39 wt% nitrogen, which was very close to 40 wt% of Si3N4. Characterization with X-ray diffraction, field-emission scanning electron microscopy and transmission electron microscopy measurements, and nitrogen adsorption revealed the conversion of MCM-41 to the corresponding oxynitride without essential loss of the mesoporous structure, the decrements of the lattice constant and the pore diameter by 20,35%, and the increments of the wall thickness by ca. 45%. Solid-state 29Si nuclear magnetic resonance spectra during the nitridation clearly showed fast decrease in SiO4 species and slow in SiO3(OH). Various intermediate species, SiOxNy(NH2 or NH)z, were observed to be formed and finally, ca. 70% SiN4 species, ca. 20% SiN3(NH2 or NH), and ca. 10% SiON2(NH2 or NH) were produced, being consistent with the results of the above mentioned elemental analysis. [source] A tutorial comparison of the NMRIT and LAOCOON approaches for analyses of complex solution-phase nuclear magnetic resonance spectraMAGNETIC RESONANCE IN CHEMISTRY, Issue 5 2002Stanley L. Manatt Abstract For spin ˝ nuclei the two most frequently used iterative approaches for determinations of NMR chemical shifts (hi) and coupling constants (Ji), NMRIT and LAOCOON, are discussed. When multiple pulse techniques for extraction of these parameters fail or lead to complicated spectra in the cases of very strongly coupled spin systems and systems involving magnetically nonequivalent, chemical shift equivalent nuclei, recourse to these iterative methods is necessary. The former approach employs the energy levels derived from the observed transition frequencies, whereas the latter approach uses the observed transition frequencies. Derivations of the general iterative equations for both approaches are given, along with the specific equations for the ABC spin system. The matrix nature of the derivation of these equations is stressed. Also discussed is the modified NMRIT program, NMRENIT, which has major advantages over the former in cases with symmetry and in cases where not enough lines can be assigned to link all the energy levels. The advantages of the latter program over LAOCOON in certain cases are discussed. Some general advice on the use of both approaches is presented. The Hoffman energy level approach is also discussed and it is shown that it yields the same iterative equations as the LAOCOON approach. Copyright © 2002 John Wiley & Sons, Ltd. [source] Non-growing Escherichia coli cells starved for glucose or phosphate use different mechanisms to survive oxidative stress,MOLECULAR MICROBIOLOGY, Issue 4 2001Patrice L. Moreau Recent data suggest that superoxide dismutases are important in preventing lethal oxidative damage of proteins in Escherichia coli cells incubated under aerobic, carbon starvation conditions. Here, we show that the alkylhydroperoxide reductase AhpCF (AHP) is specifically required to protect cells incubated under aerobic, phosphate (Pi) starvation conditions. Additional loss of the HP-I (KatG) hydroperoxidase activity dramatically accelerated the death rate of AHP-deficient cells. Investigation of the composition of spent culture media indicates that ,ahpCF katG cells leak nutrients, which suggests that membrane lipids are the principal target of peroxides produced in Pi-starved cells. In fact, the introduction of various mutations inactivating repair activities revealed no obvious role for protein or DNA lesions in the viability of ahp cells. Because the death of ahp cells was directly related to ongoing aerobic glucose metabolism, we wondered how glycolysis, which requires free Pi, could proceed. 31P nuclear magnetic resonance spectra showed that Pi-starved cells consumed Pi but were apparently able to liberate Pi from phosphorylated products, notably through the synthesis of UDP-glucose. Whereas expression of the ahpCF and katG genes is enhanced in an OxyR-dependent manner in response to H2O2 challenge, we found that the inactivation of oxyR and both oxyR and rpoS genes had little effect on the viability of Pi-starved cells. In stark contrast, the inactivation of both oxyR and rpoS genes dramatically decreased the viability of glucose-starved cells. [source] Characterization of a new serotype g isolate of Aggregatibacter actinomycetemcomitansMOLECULAR ORAL MICROBIOLOGY, Issue 3 2010K. Takada Summary Aggregatibacter actinomycetemcomitans is usually isolated from the oral cavity where it is associated with active periodontitis. The species can be divided into six serotypes (a,f) according to their surface carbohydrate antigens. However, some clinical isolates cannot be grouped within these six serotypes. Gram-negative, facultative anaerobic, catalase-positive coccobacilli were isolated from a patient with periodontitis and identified by employing genetic, biochemical and serological analyses. Phenotypic data identified the isolate as A. actinomycetemcomitans. Serotype-specific polysaccharide antigen from the isolate was untypeable by immunodiffusion testing in comparison with reference A. actinomycetemcomitans serotype a to f strains. Biofilm formation by the isolate was strong but cytotoxic activity was low. Gas chromatography/mass spectroscopy analysis of partially methylated alditol acetates from surface polysaccharide showed the presence of 2,4-di- O -methyl-rhamnose and 2,3,6-tri- O -methyl-glucose, with a 1 : 1 m ratio. The 1H- and 13C-nuclear magnetic resonance spectra of the antigen showed that both constituent glycoses had ,-anomeric configuration. It is proposed that the untyped strain is a new A. actinomycetemcomitans serotype, designated serotype g. [source] An automated quantitation of short echo time MRS spectra in an open source software environment: AQSESNMR IN BIOMEDICINE, Issue 5 2007Jean-Baptiste Poullet Abstract This paper describes a new quantitation method called AQSES for short echo time magnetic resonance spectra. This method is embedded in a software package available online from www.esat.kuleuven.be/sista/members/biomed/new/ with a graphical user interface, under an open source license, which means that the source code is freely available and easy to adapt to specific needs of the user. The quantitation problem is mathematically formulated as a separable nonlinear least-squares fitting problem, which is numerically solved using a modified variable-projection procedure. A macromolecular baseline is incorporated into the fit via nonparametric modelling, efficiently implemented using penalized splines. Unwanted components such as residual water are removed with a maximum-phase FIR filter. Constraints on the phases, dampings and frequencies of the metabolites can be imposed. AQSES has been tested on simulated MR spectra with several types of disturbance and on short echo time in vivo proton MR spectra. Results show that AQSES is robust, easy to use and very flexible. Copyright © 2006 John Wiley & Sons, Ltd. [source] Comparison of Structural and Chemical Properties of Black and Red Human Hair Melanosomes,PHOTOCHEMISTRY & PHOTOBIOLOGY, Issue 1 2005Yan Liu ABSTRACT Melanosomes in black and red human hair are isolated and characterized by various chemical and physical techniques. Different yields of 4-amino-hydroxyphenolanaline by HI hydrolysis (a marker for pheomelanin) and pyrrole-2,3,5-tricarboxylic acid by KMnO4/H+ oxidation (a marker for eumelanin) indicate that the melanosomes in black hair are eumelanosomes, whereas those in red hair are mainly pheomelanosomes. Atomic force microscopy reveals that eumelanosomes and pheomelanosomes have ellipsoidal and spherical shapes, respectively. Eumelanosomes maintain structural integrity upon extraction from the keratin matrix, whereas pheomelanosomes tend to fall apart. The black-hair eumelanosomes have an average of 14.6 ± 0.5% amino acids content, which is attributed to the internal proteins entrapped in the melanosomes granules. The red-hair melanosomes contain more than 44% of amino acid content even after extensive proteolytic digestion. This high content of amino acids and the poorly reserved integrity of red-hair melanosomes suggest that some proteins are possibly covalently bonded with the melanin constituents in addition to those that are entrapped inside the melanin species. Soluene solubilization assay indicates the absorbance of melanin per gram of sample, adjusted for the amino acid content, is a factor of 2.9 greater for the black-hair melanosomes than the red-hair melanosomes. Metal analysis reveals significant amounts of diverse heavy metal ions bound to the two types of melanosomes. The amount of Cu(II) and Zn(II) are similar but Fe(III) content is four times higher in the red-hair melanosomes. 13C solid-state nuclear magnetic resonance spectra and infrared spectra are presented and are shown to be powerful techniques for discerning differences in the amino acid contents, the 5,6-dihydroxyindole-2-carboxylic acid:5,6-dihydroxyindole ratio, and the degree of cross-linking in the pigment. Excellent agreement is observed between these spectral results and the chemical degradation data. [source] A metabolomic study of substantial equivalence of field-grown genetically modified wheatPLANT BIOTECHNOLOGY JOURNAL, Issue 4 2006John M. Baker Summary The ,substantial equivalence' of three transgenic wheats expressing additional high-molecular-weight subunit genes and the corresponding parental lines (two lines plus a null transformant) was examined using metabolite profiling of samples grown in replicate field trials on two UK sites (Rothamsted, Hertfordshire and Long Ashton, near Bristol) for 3 years. Multivariate comparison of the proton nuclear magnetic resonance spectra of polar metabolites extracted with deuterated methanol,water showed a stronger influence of site and year than of genotype. Nevertheless, some separation between the transgenic and parental lines was observed, notably between the transgenic line B73-6-1 (which had the highest level of transgene expression) and its parental line L88-6. Comparison of the spectra showed that this separation resulted from increased levels of maltose and/or sucrose in this transgenic line, and that differences in free amino acids were also apparent. More detailed studies of the amino acid composition of material grown in 2000 were carried out using gas chromatography-mass spectrometry. The most noticeable difference was that the samples grown at Rothamsted consistently contained larger amounts of acidic amino acids (glutamic, aspartic) and their amides (glutamine, asparagine). In addition, the related lines, L88-6 and B73-6-1, both contained larger amounts of proline and ,-aminobutyric acid when grown at Long Ashton than at Rothamsted. The results clearly demonstrate that the environment affects the metabolome and that any differences between the control and transgenic lines are generally within the same range as the differences observed between the control lines grown on different sites and in different years. [source] Methylation of acidic moieties in poly(methyl methacrylate-co-methacrylic acid) copolymers for end-group characterization by tandem mass spectrometryRAPID COMMUNICATIONS IN MASS SPECTROMETRY, Issue 14 2010Rémi Giordanengo The complete structural characterization of a copolymer composed of methacrylic acid (MAA) and methyl methacrylate (MMA) units was achieved using tandem mass spectrometry. In a first step, collision-induced dissociation (CID) of sodiated MAA-MMA co-oligomers allowed us to determine the co-monomeric composition, the random nature of the copolymer and the sum of the end-group masses. However, dissociation reactions of MAA-based molecules mainly involve the acidic pendant groups, precluding individual characterization of the end groups. Therefore, methylation of all the acrylic acid moieties was performed to transform the MAA-MMA copolymer into a PMMA homopolymer, for which CID mainly proceeds via backbone cleavages. Using trimethylsilyldiazomethane as a derivatization agent, this methylation reaction was shown to be complete without affecting the end groups. Using fragmentation rules established for PMMA polymers together with accurate mass measurements of the product ions and knowledge of reagents used for the studied copolymer synthesis, a structure could be proposed for both end groups and it was found to be consistent with signals obtained in nuclear magnetic resonance spectra. Copyright © 2010 John Wiley & Sons, Ltd. [source] | |||||||||||||||||||