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Yachao Zhang
A reliable prediction of magnetic properties of surface-supported molecules containing 3d/4f spin carriers has challenged the electronic structure theory for decades. Here we tackle this problem with Hubbard-U corrected van der Waals density functional (vdW-DF), incorporating strong correlation effects of the localized electrons and dispersion interactions involved in the molecule-surface binding. By fitting the spin state energetics of a series of Fe(ii) compounds with varying ligand field strength, we find that the optimal U value for vdW-DF is much smaller than that for the local density approximation (LDA) while quite similar to that for the generalized gradient approximation (GGA)...
September 28, 2016: Journal of Chemical Physics
Yun Ma, Russell F Algera, David B Collum
The reactivities and chemoselectivities of sodium diisopropylamide (NaDA) in N,N-dimethylethylamine (DMEA) are compared with those of lithium diisopropylamide (LDA) in tetrahydrofuran (THF). Metalations of arenes, epoxides, ketones, hydrazones, dienes, and alkyl and vinyl halides are represented. The positive attributes of NaDA-DMEA include high solubility, stability, resistance to solvent decomposition, and ease of preparation. The high reactivities and chemoselectivities often complement those of LDA-THF.
October 21, 2016: Journal of Organic Chemistry
Ryan Stables, Graeme Clemens, Holly J Butler, Katherine M Ashton, Andrew Brodbelt, Timothy P Dawson, Leanne M Fullwood, Michael D Jenkinson, Matthew J Baker
Spectroscopic diagnostics have been shown to be an effective tool for the analysis and discrimination of disease states from human tissue. Furthermore, Raman spectroscopic probes are of particular interest as they allow for in vivo spectroscopic diagnostics, for tasks such as the identification of tumour margins during surgery. In this study, we investigate a feature-driven approach to the classification of metastatic brain cancer, glioblastoma (GB) and non-cancer from tissue samples, and we provide a real-time feedback method for endoscopic diagnostics using sound...
October 19, 2016: Analyst
Rose G Radin, Lindsey A Sjaarda, Neil J Perkins, Robert M Silver, Zhen Chen, Laurie L Lesher, Noya Galai, Jean Wactawski-Wende, Sunni L Mumford, Enrique F Schisterman
CONTEXT: Among women with a single, recent pregnancy loss, daily preconception low-dose aspirin (LDA) increased the live birth rate with no effect on pregnancy loss. The mechanism underlying this effect is unclear, but it may work through ovulation. OBJECTIVE: We estimated the effect of LDA on the per-cycle risk of anovulation among eumenorrheic women. DESIGN: The Effects of Aspirin in Gestation and Reproduction trial, a multi-center, randomized, double-blind, placebo-controlled trial of daily LDA on reproductive outcomes...
October 18, 2016: Journal of Clinical Endocrinology and Metabolism
A Rumshisky, M Ghassemi, T Naumann, P Szolovits, V M Castro, T H McCoy, R H Perlis
The ability to predict psychiatric readmission would facilitate the development of interventions to reduce this risk, a major driver of psychiatric health-care costs. The symptoms or characteristics of illness course necessary to develop reliable predictors are not available in coded billing data, but may be present in narrative electronic health record (EHR) discharge summaries. We identified a cohort of individuals admitted to a psychiatric inpatient unit between 1994 and 2012 with a principal diagnosis of major depressive disorder, and extracted inpatient psychiatric discharge narrative notes...
October 18, 2016: Translational Psychiatry
Shanika Panagodage, Hannah E Juen Yong, Fabricio Da Silva Costa, Anthony J Borg, Bill Kalionis, Shaun P Brennecke, Padma Murthi
Preeclampsia (PE), a serious hypertensive disorder of pregnancy, remains a leading cause of perinatal morbidity and mortality worldwide. Perturbed trophoblast function and impaired placental development early in pregnancy are key features. Low-dose acetylsalicylic acid (LDA) administered before 16 weeks' gestation significantly reduces the risk for PE. However, the exact mechanisms of action of LDA, particularly on trophoblast function, are unclear. We hypothesized that LDA influences placental trophoblast function and reverses PE-associated abnormalities...
October 14, 2016: American Journal of Pathology
Takao Koike, Masayoshi Harigai, Naoki Ishiguro, Shigeko Inokuma, Syuji Takei, Tsutomu Takeuchi, Hisashi Yamanaka, Yoshinari Takasaki, Tsuneyo Mimori, Katsutoshi Hiramatsu, Shuichi Komatsu, Yoshiya Tanaka
INTRODUCTION: There is insufficient evidence regarding the appropriate dose of methotrexate (MTX) required to achieve specific treatment goals in patients with rheumatoid arthritis (RA) receiving biologic drugs in Japan. The present study aimed to assess the dose-response effect of MTX in combination with adalimumab (ADA) to achieve low disease activity (LDA) and/or remission at 24 weeks in RA patients. METHODS: This analysis used data of the ADA all-case survey in Japan (n = 7740), and 5494 patients who received ADA and MTX were classified into five groups by weighted average MTX dose (>0-<4, 4-<6, 6-<8, 8-< 10, and ≥10 mg/week)...
June 2016: Rheumatol Ther
Irene Sturm, Sebastian Lapuschkin, Wojciech Samek, Klaus-Robert Müller
BACKGROUND: In cognitive neuroscience the potential of Deep Neural Networks (DNNs) for solving complex classification tasks is yet to be fully exploited. The most limiting factor is that DNNs as notorious 'black boxes' do not provide insight into neurophysiological phenomena underlying a decision. Layer-wise Relevance Propagation (LRP) has been introduced as a novel method to explain individual network decisions. NEW METHOD: We propose the application of DNNs with LRP for the first time for EEG data analysis...
October 13, 2016: Journal of Neuroscience Methods
Kristin Schallschmidt, Roland Becker, Christian Jung, Wolfram Bremser, Thorsten Walles, Jens Neudecker, Gunda Leschber, Steffen Frese, Irene Nehls
This paper outlines the design and performance of an observational study on the profiles of volatile organic compounds (VOCs) in the breath of 37 lung cancer patients and 23 healthy controls of similar age. The need to quantify each VOC considered as a potential disease marker on the basis of individual calibration is elaborated, and the quality control measures required to maintain reproducibility in breath sampling and subsequent instrumental trace VOC analysis using solid phase microextraction-gas chromatography-mass spectrometry over a study period of 14 months are described...
October 12, 2016: Journal of Breath Research
Giuseppe Meola, Henrik Braband, Paul Schmutz, Michael Benz, Bernhard Spingler, Roger Alberto
The synthesis of mono- and difunctionalized [Re(η(6)-C6H5R)(η(6)-C6H6-nRn)](+) (n = 0, 1; R = COOH, Br) complexes starting from [Re(η(6)-benzene)2](+) is described. The lithiation of [Re(η(6)-benzene)2](+) with n-BuLi leads preferentially to the neutral, alkylated product [Re(η(6)-C6H6)(η(5)-C6H6-Bu)] but not to the expected deprotonation of the arene ring. Deprotonation/lithiation with LDA gave the mono- and the dilithiated products in situ. Their reactions with 1,1,2,2-tetra-bromoethane (TBE) or with CO2, respectively, gave [Re(η(6)-C6H5Br)(η(6)-C6H6)](+), [Re(η(6)-C6H5Br)2](+), or [Re(η(6)-C6H5COOH)(η(6)-C6H6)](+), [Re(η(6)-C6H5COOH)2](+)...
October 12, 2016: Inorganic Chemistry
Xingli Liu, Weiwei Yan, Yang Liu, Yat Sze Choy, Yikun Wei
The flow characteristics in the realistic human upper airway (HUA) with obstruction that resulted from pharyngeal collapse were numerically investigated. The 3D anatomically accurate HUA model was reconstructed from CT-scan images of a Chinese male patient (38 years, BMI 25.7). The computational fluid dynamics (CFD) with the large eddy simulation (LES) method was applied to simulate the airflow dynamics within the HUA model in both inspiration and expiration processes. The laser Doppler anemometry (LDA) technique was simultaneously adopted to measure the airflow fields in the HUA model for the purpose of testifying the reliability of LES approach...
2016: Computational and Mathematical Methods in Medicine
Noman Naseer, Nauman Khalid Qureshi, Farzan Majeed Noori, Keum-Shik Hong
We analyse and compare the classification accuracies of six different classifiers for a two-class mental task (mental arithmetic and rest) using functional near-infrared spectroscopy (fNIRS) signals. The signals of the mental arithmetic and rest tasks from the prefrontal cortex region of the brain for seven healthy subjects were acquired using a multichannel continuous-wave imaging system. After removal of the physiological noises, six features were extracted from the oxygenated hemoglobin (HbO) signals. Two- and three-dimensional combinations of those features were used for classification of mental tasks...
2016: Computational Intelligence and Neuroscience
Julietta V Rau, Valerio Graziani, Marco Fosca, Chiara Taffon, Massimiliano Rocchia, Pierfilippo Crucitti, Paolo Pozzilli, Andrea Onetti Muda, Marco Caricato, Anna Crescenzi
Recent investigations strongly suggest that Raman spectroscopy (RS) can be used as a clinical tool in cancer diagnosis to improve diagnostic accuracy. In this study, we evaluated the efficiency of Raman imaging microscopy to discriminate between healthy and neoplastic thyroid tissue, by analyzing main variants of Papillary Thyroid Carcinoma (PTC), the most common type of thyroid cancer. We performed Raman imaging of large tissue areas (from 100 × 100 μm(2) up to 1 × 1 mm(2)), collecting 38 maps containing about 9000 Raman spectra...
October 11, 2016: Scientific Reports
Shuifang Li, Xin Zhang, Yang Shan, Donglin Su, Qiang Ma, Ruizhi Wen, Jiaojuan Li
Near-infrared spectroscopy (NIR) was used for qualitative and quantitative detection of honey adulterated with high-fructose corn syrup (HFCS) or maltose syrup (MS). Competitive adaptive reweighted sampling (CARS) was employed to select key variables. Partial least squares linear discriminant analysis (PLS-LDA) was adopted to classify the adulterated honey samples. The CARS-PLS-LDA models showed an accuracy of 86.3% (honey vs. adulterated honey with HFCS) and 96.1% (honey vs. adulterated honey with MS), respectively...
March 1, 2017: Food Chemistry
Anita Boyapati, Jérôme Msihid, Stefano Fiore, Janet van Adelsberg, Neil M H Graham, Jennifer D Hamilton
BACKGROUND: Interleukin 6 (IL-6) signaling plays a key role in the pathophysiology of rheumatoid arthritis (RA) and is inhibited by sarilumab, a human monoclonal antibody blocking the IL-6 receptor alpha (IL-6Rα). The effects of sarilumab plus methotrexate (MTX) on serum biomarkers of joint damage and bone resorption were assessed in two independent studies (phase II (part A) and phase III (part B)) of patients with RA with a history of inadequate response to MTX from the MOBILITY study (NCT01061736)...
October 6, 2016: Arthritis Research & Therapy
Tatiana Spallek, Reiner Anwander
Rare-earth metal diisopropylamide complexes LiLn(NiPr2)4(THF) (Ln = Sc, Y, La), [LiY(NiPr2)4]n, NaLn(NiPr2)4(THF) (Ln = Sc, Y), Sc(NiPr2)3(THF) and Ce(NiPr2)4 were screened as catalysts for the intramolecular hydroamination/cyclization (IHC) of 1-amino-2,2-dimethyl-4-pentene, 1-amino-2,2-diphenyl-4-pentene, and 1-amino-2,2-diphenyl-5-hexene at ambient and moderately increased temperature of 60 °C in C6D6. The lithium ate complexes displayed the most efficient precatalysts with high conversion rates at 60 °C for the phenyl-substituted substrates and Ln = Y and La, affording turnover frequencies Nt as high as 164 h(-1)...
October 18, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
Philippe F Weck, Eunja Kim
The structure-property relationships of bulk CeO2 and Ce2O3 have been investigated using AM05 and PBEsol exchange-correlation functionals within the frameworks of Hubbard-corrected density functional theory (DFT+U) and density functional perturbation theory (DFPT+U). Compared with conventional PBE+U, RPBE+U, PW91+U and LDA+U functionals, AM05+U and PBEsol+U describe experimental crystalline parameters and properties of CeO2 and Ce2O3 with superior accuracy, especially when +U is chosen close to its value derived by the linear-response approach...
September 29, 2016: Physical Chemistry Chemical Physics: PCCP
Ozan Ünlü, Stephane Zuily, Doruk Erkan
Antiphospholipid syndrome (APS) is the association of thrombosis and/or pregnancy morbidity with antiphospholipid antibodies (aPL). Thirty to forty percent of systemic lupus erythematosus (SLE) patients are tested positive for aPL, which may have an impact on the SLE presentation, management, and prognosis. Compared with SLE patients without aPL, those with aPL have a higher prevalence of thrombosis, pregnancy morbidity, valve disease, pulmonary hypertension, livedo reticularis, thrombocytopenia, hemolytic anemia, acute/chronic renal vascular lesions, and moderate/severe cognitive impairment; worse quality of life; and higher risk of organ damage...
June 2016: Eur J Rheumatol
Xin Fang, Xin Wang, Shaoguo Yang, Fanjing Meng, Xiaolei Wang, Hua Wei, Tingtao Chen
More and more evidences indicate that diseases of the central nervous system have been seriously affected by fecal microbes. However, little work is done to explore interaction between amyotrophic lateral sclerosis (ALS) and fecal microbes. In the present study, high-throughput sequencing method was used to compare the intestinal microbial diversity of healthy people and ALS patients. The principal coordinate analysis, Venn and unweighted pair-group method using arithmetic averages (UPGMA) showed an obvious microbial changes between healthy people (group H) and ALS patients (group A), and the average ratios of Bacteroides, Faecalibacterium, Anaerostipes, Prevotella, Escherichia, and Lachnospira at genus level between ALS patients and healthy people were 0...
2016: Frontiers in Microbiology
Ari Polachek, Dafna D Gladman, Jiandong Su, Murray B Urowitz
OBJECTIVES: To define and identify a group of SLE patients with low disease activity (LDA) and to examine whether it is similar to patients in remission and different from a high disease activity group (HDA) in short term outcomes. METHODS: LDA group was defined as Systemic Lupus Erythematosus Disease Activity Index (SLEDAI-2K) <3 including only 1 clinical manifestation of: rash, alopecia, mucosal ulcers, pleurisy, pericarditis, fever, thrombocytopenia or leukopenia...
October 1, 2016: Arthritis Care & Research
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