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Magnetic Nuclear Resonance

Yan Li, Mourad Harir, Marianna Lucio, Michael Gonsior, Boris P Koch, Philippe Schmitt-Kopplin, Norbert Hertkorn
Deciphering the molecular codes of dissolved organic matter (DOM) improves our understanding of its role in the global element cycles and its active involvement in ecosystem services. This study demonstrates comprehensive characterization of DOM by an initial polarity-based stepwise solid phase extraction (SPE) with single methanol elution of the cartridges, but separate collection of equal aliquots of eluate. The reduction of molecular complexity in the individual DOM fractions attenuates intermolecular interactions and substantially increases the disposable resolution of any structure selective characterization...
October 14, 2016: Water Research
Nicole Groh, Christian Seutter von Loetzen, Brinda Subbarayal, Christian Möbs, Lothar Vogel, Andreas Hoffmann, Kay Fötisch, Anna Koutsouridou, Stefanie Randow, Elke Völker, Andreas Reuter, Paul Rösch, Stefan Vieths, Wolfgang Pfützner, Barbara Bohle, Dirk Schiller
BACKGROUND: Allergen-specific immunotherapy (AIT) with birch pollen generates Bet v 1-specific immunoglobulin (Ig)G4 which blocks IgE-mediated hypersensitivity mechanisms. Whether IgG4 specific for Bet v1a competes with IgE for identical epitopes or whether novel epitope specificities of IgG4 antibodies are developed is under debate. OBJECTIVE: We sought to analyze the epitope specificities of IgE and IgG4 antibodies from sera of patients who received AIT. METHODS: 15 sera of patients (13/15 received AIT) with Bet v 1a-specific IgE and IgG4 were analyzed...
October 22, 2016: Clinical and Experimental Allergy: Journal of the British Society for Allergy and Clinical Immunology
Raj Kumar Sharma, Kumudesh Mishra, Alvina Farooqui, Anu Behari, Vinay Kumar Kapoor, Neeraj Sinha
OBJECTIVE AND DESIGN: We present in this article (1)H nuclear magnetic resonance (NMR)-based metabolic approach to screen the serum metabolic alterations in human gallbladder inflammation with chronic cholecystitis (CC). MATERIAL/METHODS: Total of 71 human serum samples was divided into two groups, (n = 41, CC) and (n = 30 control). (1)H NMR metabolic profiling was carried out for investigation of metabolic alterations. Multivariate statistical analysis was applied for pattern recognition and identification of metabolites playing crucial role in gallbladder inflammation...
October 21, 2016: Inflammation Research: Official Journal of the European Histamine Research Society ... [et Al.]
Dongping Yu, Zhimou Guo, Aijin Shen, Jingyu Yan, Xuefang Dong, Gaowa Jin, Zhen Long, Lina Liang, Xinmiao Liang
Zwitterionic polymer stationary phases have attracted increasing attention in hydrophilic interaction chromatography (HILIC). In this work, a zwitterionic sulfobetaine functionalized polyacrylamide stationary phase (named TENS) based on porous silica particles was prepared via controlled surface initiated reversible addition-fragmentation transfer (RAFT) polymerization. Instead of traditional methacrylate type sulfobetaine monomer, acrylamide type sulfobetaine monomer, which has higher chemical stability and hydrophicility, was employed in this work...
December 1, 2016: Talanta
Heikki Aisala, Jari Sinkkonen, Marika Kalpio, Mari Sandell, Hervé This, Anu Hopia
A direct quantitative proton nuclear magnetic resonance spectroscopy method was developed for the measurement of saccharides, organic acids and amino acids in potato (Solanum tuberosum L.) tuber filaments, a complex gel-like food matrix. The method requires minimal sample preparation. It is thus a faster alternative compared to liquid sample matrices, as well as an extension to methods analyzing only selected metabolites in the sample. The samples in this study were either raw or steamed potato strips that were either measured as D2O extracts or directly without extraction or derivatization steps (in situ technique)...
December 1, 2016: Talanta
Junki Yoshitake, Joji Nasu, Yukitoshi Motome
Experimental identification of quantum spin liquids remains a challenge, as the pristine nature is to be seen in asymptotically low temperatures. We here theoretically show that the precursor of quantum spin liquids appears in the spin dynamics in the paramagnetic state over a wide temperature range. Using the cluster dynamical mean-field theory and the continuous-time quantum Monte Carlo method, which are newly developed in the Majorana fermion representation, we calculate the dynamical spin structure factor, relaxation rate in nuclear magnetic resonance, and magnetic susceptibility for the honeycomb Kitaev model whose ground state is a canonical example of the quantum spin liquid...
October 7, 2016: Physical Review Letters
Giulio Binetti, Laura Del Coco, Rosa Ragone, Samanta Zelasco, Enzo Perri, Cinzia Montemurro, Raffaele Valentini, David Naso, Francesco Paolo Fanizzi, Francesco Paolo Schena
The development of an efficient and accurate method for extra-virgin olive oils cultivar and origin authentication is complicated by the broad range of variables (e.g., multiplicity of varieties, pedo-climatic aspects, production and storage conditions) influencing their properties. In this study, artificial neural networks (ANNs) were applied on several analytical datasets, namely standard merceological parameters, near-infra red data and (1)H nuclear magnetic resonance (NMR) fingerprints, obtained on mono-cultivar olive oils of four representative Apulian varieties (Coratina, Ogliarola, Cima di Mola, Peranzana)...
March 15, 2017: Food Chemistry
Marcia Valeria L Soares, Elenilson G Alves Filho, Lorena Mara A Silva, Etelvino Henrique Novotny, Kirley Marques Canuto, Nedio Jair Wurlitzer, Narendra Narain, Edy Sousa de Brito
Thermal food processing mainly aims to control microorganism in order to extend its shelf life. However, it may induce chemical and nutritional changes in foodstuff. The Nuclear Magnetic Resonance (NMR) coupled to multivariate analysis was used to evaluate the effect of different thermal processing conditions (85 and 140°C for 4; 15; 30; and 60s) on the passion fruit juice using an Armfield pasteurizer. Through this approach it was possible to identify the changes in the juice composition. The temperature and the time lead to a hydrolysis of the sucrose to glucose and fructose...
March 15, 2017: Food Chemistry
Naomi Winn, Radhesh Lalam, Victor Cassar-Pullicino
Paget's disease of bone is a disorder of bone remodelling, leading to changes in the architecture and overall appearance of the bone. The disorder may be monostotic or polyostotic and affect any bone in the body, although most commonly it involves the spine, pelvis, skull and femur. This article explores the different imaging modalities used in the assessment of Paget's disease of bone in its different phases. The relative merits of each imaging modality is discussed with illustrative examples, in particular with respect to radiographs, nuclear medicine bone scan, computed tomography (CT) and magnetic resonance imaging (MRI)...
October 19, 2016: Wiener Medizinische Wochenschrift
Nurkhalida Kamal, Christina V Viegelmann, Carol J Clements, RuAngelie Edrada-Ebel
Fungal endophytes offer diverse and unique secondary metabolites, making these organisms potential sources of promising drug leads. The application of high-resolution-liquid chromatography mass spectrometry and nuclear magnetic resonance-based metabolomics to fungal endophytes is practical in terms of dereplication studies and the mining of bioactive compounds. In this paper, we report the application of metabolomics in parallel with anti-trypanosomal assays to determine the ideal conditions for the medium-scale fermentation of the endophyte Lasiodiplodia theobromae...
October 19, 2016: Planta Medica
Feng Chen, Liping Liu, Zengguo Bai, Tianhua Zhang, Keke Zhao
Here, 3 fluorinated intermediates of drug were synthesized: (M1), (M2), (M3). Three new anticoagulant rodenticides were designed which were based on 4-hydroxycoumarin or 1,3-indandione, added acute toxicity groups containing fluorine. The structures of synthesized compounds were analyzed and proved by FT-IR spectroscopy and (1)H nuclear magnetic resonance ((1)H-NMR). The compounds were also evaluated for their anticoagulant and acute biologic activity. In addition, both the acute orally toxicity and the feeding indexes of R1 and R2 were tested...
October 19, 2016: Bioengineered
Jingyu Chen, Bing Yuan, Zhenyu Li, Bin Tang, Akhil Gupta, Sheshanath-Vishwanath Bhosale, Jingliang Li
Co-assembly of molecules can produce materials with improved properties and functionalities. To this end, achieving a molecular level understanding of the interactions governing the co-assembly is essential. In this work, two molecular gelators with significantly different structures and main intermolecular forces for assembly were co-assembled. The elastic moduli of the hybrid gels are more than one order of magnitude higher than those of the gels formed by the individual gelators, showing an obvious synergistic effect...
October 19, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
Dandan Wang, Guoguang Chen, Lili Ren
Amiodarone hydrochloride (AMD) is used in the treatment of a wide range of cardiac tachyarrhythmias, including both ventricular fibrillation (VF) and hemodynamically unstable ventricular tachycardia (VT). The objectives of this study were to improve the solubility and bioavailability in fasted state and to reduce the food effect of AMD by producing its inclusion complex with sulfobutylether-β-cyclodextrin (SBE-β-CD). The complex was prepared through a saturated water solution combined with the freeze-drying method and then characterized by Fourier transform infrared spectroscopy, proton nuclear magnetic resonance spectroscopy, and differential scanning calorimetry...
October 18, 2016: AAPS PharmSciTech
Ian Swyer, Ronald Soong, Michael D M Dryden, Michael Fey, Werner E Maas, André Simpson, Aaron R Wheeler
Nuclear magnetic resonance (NMR) spectroscopy is extremely powerful for chemical analysis but it suffers from lower mass sensitivity compared to many other analytical detection methods. NMR microcoils have been developed in response to this limitation, but interfacing these coils with small sample volumes is a challenge. We introduce here the first digital microfluidic system capable of interfacing droplets of analyte with microcoils in a high-field NMR spectrometer. A finite element simulation was performed to assist in determining appropriate system parameters...
October 19, 2016: Lab on a Chip
Purobi Nath, Arun K Yadav
BACKGROUND: The rhizomes of a herb Acorus calamus Linn. (Acoraceae) have been widely used as a traditional medicine to cure intestinal-helminthic infections in India and South Africa. AIM: This study was undertaken to investigate the in vivo anthelmintic activity of a standardized methanolic extract obtained from the rhizomes A. calamus in a rodent model. MATERIALS AND METHODS: A methanolic extract obtained from rhizomes of A. calamus was characterized for active principle using nuclear magnetic resonance (1)H NMR, (13)C NMR, mass and infrared spectroscopy...
September 2016: Journal of Intercultural Ethnopharmacology
Shuyun Wu, Minghua Lai, Jiahao Luo, Jingwen Pan, Li-Ming Zhang, Liqun Yang
To understand the mechanism responsible for the α-amylase inhibitory activity of tea polysaccharides, the interaction between α-amylase and an acidic branched tea polysaccharide (TPSA) was investigated using fluorescence spectroscopy and resonance light scattering analysis. TPSA, exhibiting inhibitory activity towards α-amylase (the maximum inhibition percentage of 65%), was isolated from green tea (Camellia sinensis) and characterized by nuclear magnetic resonance spectroscopy, Fourier transform infrared spectroscopy, ultraviolet-visible spectroscopy, and gas chromatography...
October 15, 2016: International Journal of Biological Macromolecules
Susanne Lütje, Sebastian Blex, Benedikt Gomez, Benedikt M Schaarschmidt, Lale Umutlu, Michael Forsting, Walter Jentzen, Andreas Bockisch, Thorsten D Poeppel, Axel Wetter
OBJECTIVE: The aim of this optimization study was to minimize the acquisition time of 68Ga-HBED-CC-PSMA positron emission tomography/magnetic resonance imaging (PET/MRI) in patients with local and metastatic prostate cancer (PCa) to obtain a sufficient image quality and quantification accuracy without any appreciable loss. METHODS: Twenty patients with PCa were administered intravenously with the 68Ga-HBED-CC-PSMA ligand (mean activity 99 MBq/patient, range 76-148 MBq) and subsequently underwent PET/MRI at, on average, 168 min (range 77-320 min) after injection...
2016: PloS One
Alessia Pepe, Fausto Pizzino, Paola Gargiulo, Pasquale Perrone-Filardi, Christian Cadeddu, Donato Mele, Ines Monte, Giuseppina Novo, Concetta Zito, Gianluca Di Bella
Chemotherapy-induced cardiotoxicity (CTX) is a determining factor for the quality of life and mortality of patients administered potentially cardiotoxic drugs and in long-term cancer survivors. Therefore, prevention and early detection of CTX are highly desirable, as is the exploration of alternative therapeutic strategies and/or the proposal of potentially cardioprotective treatments. In recent years, cardiovascular imaging has acquired a pivotal role in this setting. Although echocardiography remains the diagnostic method most used to monitor cancer patients, the need for more reliable, reproducible and accurate detection of early chemotherapy-induced CTX has encouraged the introduction of second-line advanced imaging modalities, such as cardiac magnetic resonance (CMR) and nuclear techniques, into the clinical setting...
May 2016: Journal of Cardiovascular Medicine
Gregory J O Beran, Joshua D Hartman, Yonaton N Heit
Molecular crystals occur widely in pharmaceuticals, foods, explosives, organic semiconductors, and many other applications. Thanks to substantial progress in electronic structure modeling of molecular crystals, attention is now shifting from basic crystal structure prediction and lattice energy modeling toward the accurate prediction of experimentally observable properties at finite temperatures and pressures. This Account discusses how fragment-based electronic structure methods can be used to model a variety of experimentally relevant molecular crystal properties...
October 18, 2016: Accounts of Chemical Research
Ryuichi Watanabe, Chika Sugai, Taichi Yamazaki, Ryoji Matsushima, Hajime Uchida, Masahiro Matsumiya, Akiko Takatsu, Toshiyuki Suzuki
ERETIC2 (Electronic Reference To access In vivo Concentrations 2) based on PULCON (Pulse Length-based Concentration determination) methodology is a quantitative NMR (qNMR) using an external standard. The performance of the PULCON method was assessed using maleic acid (MA). Quantification of the diarrhetic shellfish toxin and okadaic acid by PULCON was successfully consistent with that obtained by a conventional internal standard method, demonstrating that the PULCON method is useful for the quantification of invaluable marine toxins without any contaminations by an internal standard...
October 13, 2016: Toxins
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