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https://www.readbyqxmd.com/read/28088154/vibrational-properties-of-anhydrous-and-partially-hydrated-uranyl-fluoride
#1
M C Kirkegaard, J Langford, J Steill, B Anderson, A Miskowiec
Uranyl fluoride (UO2F2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R3¯m symmetry. The formally closed-shell electron structure of anhydrous UO2F2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies...
January 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28081518/development-of-a-biometric-method-to-estimate-age-on-hand-radiographs
#2
Floriane Remy, Gabriela Hossu, Romain Cendre, Emilien Micard, Laurence Mainard-Simard, Jacques Felblinger, Laurent Martrille, Loïc Lalys
Age estimation of living individuals aged less than 13, 18 or 21 years, which are some relevant legal ages in most European countries, is currently problematic in the forensic context. Thus, numerous methods are available for legal authorities, although their efficiency can be discussed. For those reasons, we aimed to propose a new method, based on the biometric analysis of hand bones. 451 hand radiographs of French individuals under the age of 21 were retrospectively analyzed. This total sample was divided into three subgroups bounded by the relevant legal ages previously mentioned: 0-13, 13-18 and 18-21 years...
December 23, 2016: Forensic Science International
https://www.readbyqxmd.com/read/28079513/high-dose-aspirin-for-kawasaki-disease-outdated-myth-or-effective-aid
#3
Gil Amarilyo, Yael Koren, Dafna Brik Simon, Maskit Bar-Meir, Hilla Bahat, Mona Hanna Helou, Amir Mendelson, Nofar Hezkelo, Gabriel Chodick, Yackov Berkun, Eli Eisenstein, Yonatan Butbul Aviel, Galia Barkai, Yoav Bolkier, Shai Padeh, Riva Brik, Phillip J Hashkes, Liora Harel, Yosef Uziel
OBJECTIVES: To compare the efficacy and safety of intravenous immunoglobulin (IVIG) plus high-dose aspirin (HDA) vs. IVIG plus low-dose aspirin (LDA) for the treatment of Kawasaki disease, with an emphasis on coronary artery outcomes. METHODS: This study was a retrospective, medical record review of paediatric patients with Kawasaki disease comparing 6 centres that routinely used HDA for initial treatment and 2 that used LDA in 2004-2013. Treatment response and adverse events were compared...
January 5, 2017: Clinical and Experimental Rheumatology
https://www.readbyqxmd.com/read/28075332/-i-ab-initio-i-calculations-of-the-elastic-and-thermodynamic-properties-of-gold-under-pressure
#4
Nikolai A Smirnov
The paper presents first-principles FP-LMTO calculations on the relative stability of $fcc$, $bcc$, $hcp$ and $dhcp$ gold under pressure. They were done in Local Density Approximation (LDA), as well as in Generalized Gradient Approximation (GGA) with and without spin-orbit interaction. Phonon spectra for the considered gold structures were obtained from LDA calculations within linear response theory and the contribution of lattice vibrations to the free energy of the system was determined in quasiharmonic approximation...
January 11, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28071886/boronlectin-polyelectrolyte-ensembles-as-artificial-tongue-design-construction-and-application-for-discriminative-sensing-of-complex-glycoconjugates-from-panax-ginseng
#5
Xiao-Tai Zhang, Shu Wang, Guo-Wen Xing
Ginsenoside is a large family of triterpenoid saponins from panax ginseng, which possesses various important biological functions. Due to the very similar structures of these complex glycoconjugates, it is crucial to develop powerful analytic method to identify ginsenosides qualitatively or quantitatively. We herein report an eight-channel fluorescent sensor array as artificial tongue to achieve the discriminative sensing of ginsenosides. The fluorescent cross-responsive array was constructed by four boronlectins bearing flexible boronic acid moieties (FBAs) with multiple reactive sites and two linear poly(phenylene-ethynylene) (PPEs)...
January 10, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28064189/persistency-of-prediction-accuracy-and-genetic-gain-in-synthetic-populations-under-recurrent-genomic-selection
#6
Dominik Müller, Pascal Schopp, Albrecht E Melchinger
Recurrent selection (RS) has been used in plant breeding to successively improve synthetic and other multiparental populations. Synthetics are generated from a limited number of parents (Np), but little is known about how Np affects genomic selection (GS) in RS, especially the persistency of prediction accuracy and genetic gain. Synthetics were simulated by intermating Np= 2 to 32 parent lines from an ancestral population with short- or long-range linkage disequilibrium (LDA) and subjected to multiple cycles of GS...
January 6, 2017: G3: Genes—Genomes—Genetics
https://www.readbyqxmd.com/read/28064075/spectrally-resolved-infrared-microscopy-and-chemometric-tools-to-reveal-the-interaction-between-blue-light-470nm-and-methicillin-resistant-staphylococcus-aureus
#7
Violet V Bumah, Ebrahim Aboualizadeh, Daniela S Masson-Meyers, Janis T Eells, Chukuka S Enwemeka, Carol J Hirschmugl
Blue light inactivates methicillin-resistant Staphylococcus aureus (MRSA), a Gram-positive antibiotic resistant bacterium that leads to fatal infections; however, the mechanism of bacterial death remains unclear. In this paper, to uncover the mechanism underlying the bactericidal effect of blue light, a combination of Fourier transform infrared (FTIR) spectroscopy and chemometric tools is employed to detect the photoreactivity of MRSA and its distinctive pathway toward apoptosis after treatment. The mechanism of action of UV light and vancomycin against MRSA is also investigated to support the findings...
December 23, 2016: Journal of Photochemistry and Photobiology. B, Biology
https://www.readbyqxmd.com/read/28063268/evaluation-of-the-quality-of-herbal-teas-by-dart-tof-ms
#8
Jana Prchalová, František Kovařík, Aleš Rajchl
The paper focuses on the optimization, settings and validation of direct analysis in real time (DART) coupled with time of flight detector (TOF) when used for the evaluation of the quality of selected herbal teas (fennel, chamomile, nettle, linden, peppermint, thyme, lemon balm, marigold, sage, rose hip, St. John's Wort). The ionization mode, the optimal ionization temperature and the type of solvent for sample extraction were optimized. The characteristic compounds of the analysed herbal teas (glycosides, flavonoids, phenolic and terpenic substances, such as chamazulene, anethole, menthol, thymol, salviol, hypericin etc...
January 7, 2017: Journal of Mass Spectrometry: JMS
https://www.readbyqxmd.com/read/28061779/a-motion-classification-strategy-based-on-semg-eeg-signal-combination-for-upper-limb-amputees
#9
Xiangxin Li, Oluwarotimi Williams Samuel, Xu Zhang, Hui Wang, Peng Fang, Guanglin Li
BACKGROUND: Most of the modern motorized prostheses are controlled with the surface electromyography (sEMG) recorded on the residual muscles of amputated limbs. However, the residual muscles are usually limited, especially after above-elbow amputations, which would not provide enough sEMG for the control of prostheses with multiple degrees of freedom. Signal fusion is a possible approach to solve the problem of insufficient control commands, where some non-EMG signals are combined with sEMG signals to provide sufficient information for motion intension decoding...
January 7, 2017: Journal of Neuroengineering and Rehabilitation
https://www.readbyqxmd.com/read/28060708/characterization-and-decoding-the-spatial-patterns-of-hand-extension-flexion-using-high-density-ecog
#10
Tianxiao Jiang, Tao Jiang, Taylor Wang, Shanshan Mei, Qingzhu Liu, Yunlin Li, Xiaofei Wang, Sujit Prabhu, Zhiyi Sha, Nuri F Ince
During awake brain surgeries, electrocorticogram (ECoG) was recorded using a high density electrode grid from the motor cortex of two subjects while they were asked to execute spontaneous hand extension and flexion. Firstly, we characterized the spatio-spectral patterns of high-density ECoG during the hand movements. In both subjects, we observed event related desynchronization (ERD) in low frequency band (LFB:8-32Hz) and event related synchronization (ERS) in high frequency band (HFB:60-200Hz) where HFB-ERS was more spatially localized and movement specific compared to LFB-ERD...
January 4, 2017: IEEE Transactions on Neural Systems and Rehabilitation Engineering
https://www.readbyqxmd.com/read/28056375/evaluation-of-direct-and-indirect-ethanol-biomarkers-using-a-likelihood-ratio-approach-to-identify-chronic-alcohol-abusers-for-forensic-purposes
#11
Eugenio Alladio, Agnieszka Martyna, Alberto Salomone, Valentina Pirro, Marco Vincenti, Grzegorz Zadora
The detection of direct ethanol metabolites, such as ethyl glucuronide (EtG) and fatty acid ethyl esters (FAEEs), in scalp hair is considered the optimal strategy to effectively recognize chronic alcohol misuses by means of specific cut-offs suggested by the Society of Hair Testing. However, several factors (e.g. hair treatments) may alter the correlation between alcohol intake and biomarkers concentrations, possibly introducing bias in the interpretative process and conclusions. 125 subjects with various drinking habits were subjected to blood and hair sampling to determine indirect (e...
December 21, 2016: Forensic Science International
https://www.readbyqxmd.com/read/28054796/robust-social-categorization-emerges-from-learning-the-identities-of-very-few-faces
#12
Robin S S Kramer, Andrew W Young, Matthew G Day, A Mike Burton
Viewers are highly accurate at recognizing sex and race from faces-though it remains unclear how this is achieved. Recognition of familiar faces is also highly accurate across a very large range of viewing conditions, despite the difficulty of the problem. Here we show that computation of sex and race can emerge incidentally from a system designed to compute identity. We emphasize the role of multiple encounters with a small number of people, which we take to underlie human face learning. We use highly variable everyday 'ambient' images of a few people to train a Linear Discriminant Analysis (LDA) model on identity...
January 5, 2017: Psychological Review
https://www.readbyqxmd.com/read/28039292/to-condition-or-not-condition-analysing-change-in-longitudinal-randomised-controlled-trials
#13
Cynthia J Coffman, David Edelman, Robert F Woolson
OBJECTIVE: The statistical analysis for a 2-arm randomised controlled trial (RCT) with a baseline outcome followed by a few assessments at fixed follow-up times typically invokes traditional analytic methods (eg, analysis of covariance (ANCOVA), longitudinal data analysis (LDA)). 'Constrained' longitudinal data analysis (cLDA) is a well-established unconditional technique that constrains means of baseline to be equal between arms. We use an analysis of fasting lipid profiles from the Group Medical Clinics (GMC) longitudinal RCT on patients with diabetes to illustrate applications of ANCOVA, LDA and cLDA to demonstrate theoretical concepts of these methods including the impact of missing data...
December 30, 2016: BMJ Open
https://www.readbyqxmd.com/read/28025727/efficacy-of-switching-from-infliximab-to-subcutaneous-golimumab-in-patients-with-rheumatoid-arthritis-to-control-disease-activity-or-adverse-events
#14
Hiroki Wakabayashi, Hitoshi Inada, Yosuke Nishioka, Masahiro Hasegawa, Kusuki Nishioka, Akihiro Sudo
BACKGROUND: Some rheumatoid arthritis (RA) patients initially respond to treatment with infliximab (IFX), but subsequently their responsiveness decreases. OBJECTIVES: Our objective was to evaluate the efficacy and safety of switching from IFX to subcutaneous golimumab (GLM-SC) in RA patients. METHODS: Thirty-three patients who had been treated for a mean 4.4 years with IFX (3-6 mg/kg/8 weeks) were switched to GLM-SC to control disease activity or adverse events...
December 26, 2016: Drugs in R&D
https://www.readbyqxmd.com/read/28017125/review-of-theoretical-models-to-study-natural-products-with-antiprotozoal-activity
#15
Miguel A Herrera-Rueda, Gabriel Navarrete-Vázquez, Francisco Aguirre-Crespo, María Guadalupe Maldonado-Velazquez, Jorge Vergara-Galicia, Hilario Chi Canul, Xerardo García-Mera, Francisco J Prado-Prado
There exists many pathogen parasite species with different susceptibility profiles of antiparasitic drugs. Unfortunately, almost QSAR models predict the biological activity of drugs against only one parasite species. Consequently, predicting the probability with which a drug is active against different species with a single unified model is a goal of major importance. In doing so, we use Markov Chains theory to calculate new multi-target spectral moments to fit a QSAR model that for the first time, can predicta meet-QSAR model for more than 40,000 cases obtained from databases CHEMBL against more than 35 proteins of 4 parasite species obtained from the Protein Data Bases (PDB)...
December 22, 2016: Current Drug Targets
https://www.readbyqxmd.com/read/28011093/influence-of-different-stabilizers-on-the-encapsulation-of-desmopressin-acetate-into-plga-nanoparticles
#16
Daniel Primavessy, Nazende Günday-Türeli, Marc Schneider
To address targeting and bioavailability issues of peptidic drugs like desmopressin, the encapsulation into nanoparticles (NP) has become standard in pharmaceutics. This study investigated the encapsulation of desmopressin into PLGA NP by the use of pharmaceutically common stabilizers as a precursor to future, optional targeting and bioavailability experiments. Polymer dry weights were measured by freeze drying and thermo gravimetric analysis (TGA). Particle sizes (ranging between 105 and 130 nm, PDI < 0...
December 20, 2016: European Journal of Pharmaceutics and Biopharmaceutics
https://www.readbyqxmd.com/read/28009133/raman-micro-spectroscopy-applied-to-treatment-resistant-and-sensitive-human-ovarian-cancer-cells
#17
Hamid Moradi, Abrar Ahmad, Dean Shepherdson, Nhung H Vuong, Gosia Niedbala, Libni Eapen, Barbara Vanderhyden, Balazs Nyiri, Sangeeta Murugkar
Despite the many advances intended to enhance the response to treatment, the survival rate of patients with ovarian cancer has only marginally improved in the past few decades. One major cause for this, is the lack of diagnostics for platinum-resistant disease. The goal of this study was to determine whether Raman micro-spectroscopy in conjunction with multivariate statistical analysis could discriminate between chemically fixed cisplatin-resistant (A2780cp) and cisplatin-sensitive (A2780s) human ovarian carcinoma cells...
December 23, 2016: Journal of Biophotonics
https://www.readbyqxmd.com/read/28001153/digital-de-waxing-on-ftir-images
#18
Fabrício Augusto de Lima, Cyril Gobinet, Ganesh Sockalingum, Sérgio Britto Garcia, Michel Manfait, Valérie Untereiner, Olivier Piot, Luciano Bachmann
This paper presents a procedure that digitally neutralizes the contribution of paraffin to FTIR hyperspectral images. A brief mathematical derivation of the procedure is demonstrated and applied on one normal human colon sample to exemplify the de-waxing procedure. The proposed method includes construction of a paraffin model based on PCA, EMSC normalization and application of two techniques for spectral quality control. We discuss every step in which the researcher needs to take a subjective decision during the de-waxing procedure, and we explain how to make an adequate choice of parameters involved...
December 21, 2016: Analyst
https://www.readbyqxmd.com/read/28001146/development-of-a-high-throughput-ht-raman-spectroscopy-method-for-rapid-screening-of-liquid-blood-plasma-from-prostate-cancer-patients
#19
Dinesh K R Medipally, Adrian Maguire, Jane Bryant, John Armstrong, Mary Dunne, Marie Finn, Fiona M Lyng, Aidan D Meade
Extensive research has been undertaken on the examination of tissue biopsies using vibrational spectroscopic techniques. However, fewer studies have focused on less invasive and commonly acquired blood samples. Recent studies have shown the ability of Raman and Fourier transform infrared (FTIR) spectroscopy to discriminate between non-cancer controls and cancer cases using blood serum or plasma. Even though many studies have proposed Raman spectroscopy as a potential diagnostic tool in various cancers, the Raman spectroscopic technique has not been introduced as a routine clinical technology...
December 21, 2016: Analyst
https://www.readbyqxmd.com/read/28000731/electronic-structure-of-the-kitaev-material-%C3%AE-rucl3-probed-by-photoemission-and-inverse-photoemission-spectroscopies
#20
Soobin Sinn, Choong Hyun Kim, Beom Hyun Kim, Kyung Dong Lee, Choong Jae Won, Ji Seop Oh, Moonsup Han, Young Jun Chang, Namjung Hur, Hitoshi Sato, Byeong-Gyu Park, Changyoung Kim, Hyeong-Do Kim, Tae Won Noh
Recently, α-RuCl3 has attracted much attention as a possible material to realize the honeycomb Kitaev model of a quantum-spin-liquid state. Although the magnetic properties of α-RuCl3 have been extensively studied, its electronic structure, which is strongly related to its Kitaev physics, is poorly understood. Here, the electronic structure of α-RuCl3 was investigated by photoemission (PE) and inverse-photoemission (IPE) spectroscopies. The band gap was directly measured from the PE and IPE spectra and was found to be 1...
December 21, 2016: Scientific Reports
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