pinecone/core-2020-05-10-deduplication huggingface dataset:
Malignant histiocytosis: A reassessment of cases formerly classified as histiocytic neoplasms and review of the literature

Malignant histiocytosis (MH) and true histiocytic lymphoma (THL) are hematopoietic malignancies of the mononuclear phagocytic system distinguished from each other by clinical presentation and presumed cell of origin. THL present as a localized mass derived from the fixed tissue histiocyte which may or may not disseminate. MH originates from the circulating monocyte or tissue macrophage and is characterized by a syndrome of systemic symptoms, pancytopenia, adenopathy, hepatosplenomegaly, and wasting. The distinction between MH and THL is at times arbitrary and overlap exists between these syndromes. The clinicopathologic studies that defined these entities were performed prior to the development of immunophenotyping and other molecular techniques currently used to ensure proper classification of hematopoietic malignancies. Nine patients from the University of Minnesota originally diagnosed with MH were retrospectively analyzed using a panel of antibodies reactive against T cell, B cell, and myelomonocytic antigens. Only one patient was reclassified as a possible histiocytic malignancy after reevaluation. Similar immunophenotyping studies have also shown cases previously diagnosed as MH or THL express lymphoid antigens, and would now be classified as Ki-1 positive anaplastic large cell lymphoma (ALCL) or some other hematopoietic neoplasm. These results indicate true histiocytic neoplasms are extremely rare, and previous concepts concerning clinical presentation and therapeutic outcome of the entities are inaccurate. In this paper we summarize the results of multiple retrospective analyses of cases previously diagnosed as MH or THL, including our experience at University of Minnesota, to illustrate the overall rarity of these entities. The current literature on malignant histiocytic disorders is reviewed, and the clinical presentation of patients determined to have histiocytic malignancies using contemporary analytical techniques is discussed
ROAMER: roadmap for mental health research in Europe.

Despite the high impact of mental disorders in society, European mental health research is at a critical situation with a relatively low level of funding, and few advances been achieved during the last decade. The development of coordinated research policies and integrated research networks in mental health is lagging behind other disciplines in Europe, resulting in lower degree of cooperation and  scientific impact. To reduce more efficiently the burden of mental disorders in Europe, a concerted new research agenda is necessary. The ROAMER (Roadmap for Mental Health Research in Europe) project, funded under the European Commission's Seventh Framework Programme, aims to develop a comprehensive and integrated mental health research agenda within the perspective of the European Union (EU) Horizon 2020 programme, with a translational goal, covering basic, clinical and public health research. ROAMER covers six major domains: infrastructures and capacity building, biomedicine, psychological research and treatments, social and economic issues, public health and well-being. Within each of them, state-of-the-art and strength, weakness and gap analyses were conducted before building consensus on future research priorities. The process is inclusive and participatory, incorporating a wide diversity of European expert researchers as well as the views of service users, carers, professionals and policy and funding  institutions. Copyright (c) 2013 John Wiley & Sons, Ltd
Validation of lay‐administered mental health assessments in a large Army National Guard cohort

To report the reliability and validity of key mental health assessments in an ongoing study of the Ohio Army National Guard (OHARNG). The 2616 OHARNG soldiers received hour‐long structured telephone surveys including the post‐traumatic stress disorder (PTSD) checklist (PCV‐C) and Patient Health Questionnaire – 9 (PHQ‐9). A subset ( N  = 500) participated in two hour clinical reappraisals, using the Clinician‐Administered PTSD Scale (CAPS) and the Structured Clinical Interview for DSM (SCID). The telephone survey assessment for PTSD and for any depressive disorder were both highly specific [92% (standard error, SE 0.01), 83% (SE 0.02)] with moderate sensitivity [54% (SE 0.09), 51% (SE 0.05)]. Other psychopathologies assessed included alcohol abuse [sensitivity 40%, (SE 0.04) and specificity 80% (SE 0.02)] and alcohol dependence [sensitivity, 60% (SE 0.05) and specificity 81% (SE 0.02)].The baseline prevalence estimates from the telephone study suggest alcohol abuse and dependence may be higher in this sample than the general population. Validity and reliability statistics suggest specific, but moderately sensitive instruments.  Copyright © 2014 John Wiley & Sons, Ltd
Factors associated with the referral of anxious children to mental health care: The influence of family functioning, parenting, parental anxiety and child impairment

Contains fulltext :
                  140333-free.pdf (publisher's version ) (Open Access)This study aims to identify factors that predict the mental health care referral of anxious children. In total, 249 children and families, aged 8-13 years, participated: 73 children were referred with anxiety disorders to mental health care [mean (M) age =10.28, standard deviation (SD) =1.35], 176 non-referred anxious children recruited in primary schools (M age =9.94, SD =1.22). Child anxiety and other disorders were assessed with semi-structured interviews. Child anxiety symptoms, behavioural problems, parental anxiety, the parenting styles overprotection, autonomy encouragement, rejection, and the family functioning dimensions control and relational functioning, were assessed with child, father and mother report on questionnaires. The summed interference rating of children's anxiety disorders was a predictor of referral, consistent over child and parent reports, but not comorbidity. Most family and parenting variables did not predict referral, nor differed between the referred and non-referred sample. Contrary to our hypothesis, maternal self-reported anxiety decreased the odds of referral and child reported parental autonomy granting increased, while child reported overprotection decreased the odds of referral. The impairment for the child due to the number and severity of their anxiety disorder(s) is, based on child, mother and father report associated with referral. This indicates that those who need it most, receive clinical treatment.12 p
Are different measures of depressive symptoms in old age comparable? An analysis of the CES-D and Euro-D scales in 13 countries

The Centre for Epidemiologic Studies of Depression (CES-D) and the Euro-D are commonly used depressive symptom scales but their comparability has not been assessed to date. This article aims to contribute to the literature comparing the drivers of depression in old age across countries by examining whether CES-D (in its eight-item short version) and Euro-D are comparable. Data from the Survey of Health, Ageing and Retirement in Europe (SHARE, N=15,487) covering 13 countries was used to examine the scales’ distributional properties, systematic differences between population subgroups, sensitivity and specificity, and associations with established risk factors for depression in old age. CES-D and Euro-D were strongly correlated (r=0.6819 (p<0.000). However, agreement between the two scales was moderate. There were systematic discrepancies in scores by demographic characteristics. CES-D captures a more extreme pool of depressed individuals than Euro-D. Although associations with risk factors are always in the same direction, they are often stronger for CES-D than Euro-D. Findings highlight the need be cautious when comparing depression levels and associations with risk factors between surveys using different measures of depressive symptoms
The Netherlands Study of Depression and Anxiety (NESDA): Rationale, Objectives and Methods

The Netherlands Study of Depression and Anxiety (NESDA) is a multi-site naturalistic cohort study to: (1) describe the long-term course and consequences of depressive and anxiety disorders, and (2) to integrate biological and psychosocial research paradigms within an epidemiological approach in order to examine (interaction between) predictors of the long-term course and consequences. Its design is an eight-year longitudinal cohort study among 2981 participants aged 18 through 65 years. The sample consists of 1701 persons with a current (six-month recency) diagnosis of depression and/or anxiety disorder, 907 persons with life-time diagnoses or at risk because of a family history or subthreshold depressive or anxiety symptoms, and 373 healthy controls. Recruitment took place in the general population, in general practices (through a three-stage screening procedure), and in mental health organizations in order to recruit persons reflecting various settings and developmental stages of psychopathology. During a four-hour baseline assessment including written questionnaires, interviews, a medical examination, a cognitive computer task and collection of blood and saliva samples, extensive information was gathered about key (mental) health outcomes and demographic, psychosocial, clinical, biological and genetic determinants. Detailed assessments will be repeated after one, two, four and eight years of follow-up. The findings of NESDA are expected to provide more detailed insight into (predictors of) the long-term course of depressive and anxiety disorders in adults. Besides its scientific relevance, this may contribute to more effective prevention and treatment of depressive and anxiety disorders
Missing value imputation in longitudinal measures of alcohol consumption

Attrition in longitudinal studies can lead to biased results. The study is motivated by the unexpected observation that alcohol consumption decreased despite increased availability, which may be due to sample attrition of heavy drinkers. Several imputation methods have been proposed, but rarely compared in longitudinal studies of alcohol consumption. The imputation of consumption level measurements is computationally particularly challenging due to alcohol consumption being a semi-continuous variable (dichotomous drinking status and continuous volume among drinkers), and the non-normality of data in the continuous part. Data come from a longitudinal study in Denmark with four waves (2003-2006) and 1771 individuals at baseline. Five techniques for missing data are compared: Last value carried forward (LVCF) was used as a single, and Hotdeck, Heckman modelling, multivariate imputation by chained equations (MICE), and a Bayesian approach as multiple imputation methods. Predictive mean matching was used to account for non-normality, where instead of imputing regression estimates, "real" observed values from similar cases are imputed. Methods were also compared by means of a simulated dataset. The simulation showed that the Bayesian approach yielded the most unbiased estimates for imputation. The finding of no increase in consumption levels despite a higher availability remained unaltered. Copyright (C) 2011 John Wiley &amp; Sons, Ltd
Sample size requirements for the internal validation of psychiatric scales.

International audienceThe ratio of subjects to variables (N/p), as a rule to calculate the sample size required in internal validity studies on measurement scales, has been recommended without any strict theoretical or empirical basis being provided. The purpose of the present study was to develop a tool to determine sample size for these studies in the field of psychiatry. First, a literature review was carried out to identify the distinctive features of psychiatric scales. Then, two simulation methods were developed to generate data according to: (1) the model for factor structure derived from the literature review and (2) a real dataset. This enabled the study of the quality of solutions obtained from principal component analysis or Exploratory Factor Analysis (EFA) on various sample sizes. Lastly, the influence of sample size on the precision of Cronbach's alpha coefficient was examined. The N/p ratio rule is not upheld by this study: short scales do not allow smaller sample size. As a rule of thumb, if one's aim is to reveal the factor structure, a minimum of 300 subjects is generally acceptable but should be increased when the number of factors within the scale is large, when EFA is used and when the number of items is small
Density-functional-theory calculations of second-order magnetic properties

To concluse, the work presented in this thesis is a contribution to the understanding and testing of DFT functionals (and also other computational methods) for the calculation of second-order magnetic properties. Vibrational contributions to the properties,in addition to be interesting in their own right, are highly important in the benchmark process in order to bridge quantum-chemical calculations to experimental measurements. Several DFT functionals and basis sets have been tested for magnetic property calculations and give directions on the choice of functional and basis set for practical application work. For the rotational g-tensor and magnetizability, a benchmark set of high quality coupled-cluster calculations has been developed and is available for future benchmark studies. The proper benchmarking of DFT methods gives directions to both new functional developments and the choice of functional in applications
Synthesis and spectroscopic characteristation of a combinatoiral library based on the fungal natural product 3-chloro-4-hydroxyphenylacetamide

Parallel solution-phase chemistry has yielded a series of secondary amide analogues of the fungal natural product 3-chloro-4-hydroxyphenylacetamide. 3-Chloro-4-hydroxyphenylacetic acid was coupled to a variety of primary amines using 1-ethyl-3-(3-dimethylamino- propyl)-carbodiimide hydrochloride. The desired products were obtained in good yield and high purity following rapid silica purification. All analogues were spectroscopically characterised using NMR, UV, IR and MS data. One compound displayed moderate cytotoxicity against the human melanoma and prostate cell lines, MM96L and DU145. Copyright 頲007 John Wiley & Sons, Ltd.Full Tex
Synthesis of rhodium(III) complexes with tris/tetrakis-benzimidazoles and benzothiazoles - quick identification of cyclometallation by nuclear magnetic resonance spectroscopy

Reactions of rhodium(III) halides with multidentate N, S-heterocycles, (LH3) 1,3,5-tris(benzimidazolyl)benzene (L1H3; 1), 1,3,5-tris(N-methylbenzimidazolyl) benzene (L2H3; 2) and 1,3,5-tris(benzothiazolyl)benzene (L3H3; 3), in the molar ratio 1 : 1 in methanol-chloroform produced mononuclear cyclometallated products of the composition RhX2 (LH2)(H2O) (X = Cl, Br, I; LH2 = L1H2, L2H 2, L3H2). When the metal to ligand (1-3 or 1,2,4,5-tetrakis(benzothiazolyl)benzene L4H2; 4) molar ratio was 2 : 1, the reactions yielded binuclear complexes of the compositions Rh2Cl5 (LH2)(H2O) 3 (LH2 = L1H2, L2H2, L 3H2) and Rh2X4 (L 4)(H2O) 2 (X= Cl, Br, I). Elemental analysis, IR and 1H nuclear magnetic resonance (NMR) chemical shifts supported the binuclear nature of the complexes. Cyclometallation was detected by conventional 13C NMR spectra that showed a doublet around Ì�190 ppm. Cyclometallation was also detected by gradient-enhanced heteronuclear multiple bond correlation (g-HMBC) experiment that showed cross-peaks between the cyclometallated carbon and the central benzene ring protons of 1-3. Cyclometallation was substantiated by two-dimensional 1H- 1H correlated experiments (gradiant-correlation spectroscopy and rotating frame Overhauser effect spectroscopy) and 1H-13C single bond correlated two-dimensional NMR experiments (gradient-enhanced heteronuclear single quantum coherence). The 1H-15N g-HMBC experiment suggested the coordination of the heterocycles to the metal ion via tertiary nitrogen. Â© 2009 John Wiley &amp; Sons, Ltd
Documents matches "Temperature- and pressure-dependent Study of 35Cl NQR Frequency and Spin Lattice Relaxation Time in 2,3-dichloroanisole

The temperature and pressure dependence of 35Cl NQR frequency and spin lattice relaxation time (T1) were investigated in 2,3-dichloroanisole. Two NQR signals were observed throughout the temperature and pressure range studied. T1 were measured in the temperature range from 77 to 300 K and from atmospheric pressure to 5 kbar. Relaxation was found to be due to the torsional motion of the molecule and also reorientation of motion of the CH3 group. T1 versus temperature data were analyzed on the basis of Woessner and Gutowsky model, and the activation energy for the reorientation of the CH3 group was estimated. The temperature dependence of the average torsional lifetimes of the molecules and the transition probabilities were also obtained.NQR frequency shows a nonlinear behavior with pressure, indicating both dynamic and static effects of pressure. The pressure coefficients were observed to be positive for both the lines. A thermodynamic analysis of the data was carried out to determine the constant volume temperature coefficients of the NQR frequency. The variation of spin lattice time with pressure was very small, showing that the relaxation is mainly due to the torsional motions of the molecules
Host-guest complexes between cryptophane-C and chloromethanes revisited

International audienceCryptophane-C is composed of two nonequivalent cyclotribenzylene caps, one of which contains methoxy group substituents on the phenyl rings. The two caps are connected by three OCH2CH2O linkers in an anti arrangement. Host–guest complexes of cryptophane-C with dichloromethane and chloroform in solution were investigated in detail by nuclear magnetic resonance techniques and density functional theory (DFT) calculations. Variable temperature proton and carbon-13 spectra show a variety of dynamic processes, such as guest exchange and host conformational transitions. The guest exchange was studied quantitatively by exchange spectroscopy measurements or by line-shape analysis. The conformational preferences of the guest-containing host were interpreted through cross-relaxation measurements, providing evidence of the gauche+2 and gauche−2 conformations of the linkers. In addition, the mobility of the chloroform guest inside the cavity was studied by carbon-13 relaxation experiments. Combining different types of evidence led to a detailed picture of molecular recognition, interpreted in terms of conformational selection. Copyright © 2012 John Wiley & Sons, Ltd
Synthesis and characterization of an MRI Gd-based probe designed to target the translocator protein.

DPA-713 is the lead compound of a recently reported pyrazolo[1,5-a]pyrimidineacetamide series, targeting the translocator protein (TSPO 18 kDa), and as such, this structure, as well as closely related derivatives, have been already successfully used as positron emission tomography radioligands. On the basis of the pharmacological core of this ligands series, a new magnetic resonance imaging probe, coded DPA-C(6)-(Gd)DOTAMA was designed and successfully synthesized in six steps and 13% overall yield from DPA-713. The Gd-DOTA monoamide cage (DOTA = 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) represents the magnetic resonance imaging reporter, which is spaced from the phenylpyrazolo[1,5-a]pyrimidineacetamide moiety (DPA-713 motif) by a six carbon-atom chain. DPA-C(6)-(Gd)DOTAMA relaxometric characterization showed the typical behavior of a small-sized molecule (relaxivity value: 6.02 mM(-1) s(-1) at 20 MHz). The good hydrophilicity of the metal chelate makes DPA-C(6)-(Gd)DOTAMA soluble in water, affecting thus its biodistribution with respect to the parent lipophilic DPA-713 molecule. For this reason, it was deemed of interest to load the probe to a large carrier in order to increase its residence lifetime in blood. Whereas DPA-C(6)-(Gd)DOTAMA binds to serum albumin with a low affinity constant, it can be entrapped into liposomes (both in the membrane and in the inner aqueous cavity). The stability of the supramolecular adduct formed by the Gd-complex and liposomes was assessed by a competition test with albumin
Design, synthesis and spectroscopic characterisation of a focused library based on the polyandrocarpamine natural product scaffold

A focused library based on the marine natural products polyandrocarpamines A (1) and B (2) has been designed and synthesised using parallel solution-phase chemistry.  In silico physicochemical property calculations were performed on synthetic candidates in order to optimise the library for drug discovery and chemical biology. A library of ten 2-aminoimidazolone products (3-12) were prepared by coupling glycocyamidine and a variety of aldehydes using a one-step stereoselective aldol condensation reaction under microwave conditions. All analogues were characterised by NMR, UV, IR and MS. The library was evaluated for cytotoxicity towards the prostate cancer cell lines, LNCaP, PC-3 and 22Rv1.Full Tex
Long-lived States in an intrinsically disordered protein domain

Long-lived states (LLS) are relaxation-favoured eigenstates of J-coupled magnetic nuclei. LLS were measured, along with classical 1H and 15 N relaxation rate constants, in aminoacids of the N-terminal Unique domain of the c-Src kinase (USrc), which is disordered in vitro under physiological conditions. The relaxation rates of LLS are a probe for motions and interactions in biomolecules. LLS of the aliphatic protons of glycines, with lifetimes ca. four times longer than their spin-lattice relaxation times, are reported for the first time in an intrinsically disordered protein domain (IDP). LLS relaxation experiments were integrated with 2D spectroscopy methods, further adapting them for studies on proteins
Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)

Optimized shifting and/or scaling factors for calculating one-bond carbon–hydrogen spin–spin coupling constants have been determined for 35 combinations of representative functionals (PBE, B3LYP, B3P86, B97-2 and M06-L) and basis sets (TZVP, HIIIsu3, EPR-III, aug-cc-pVTZ-J, ccJ-pVDZ, ccJ-pVTZ, ccJ-pVQZ, pcJ-2 and pcJ-3) using 68 organic molecular systems with 88 1JCH couplings including different types of hybridized carbon atoms. Density functional theory assessment for the determination of 1JCH coupling constants is examined, comparing the computed and experimental values. The use of shifting constants for obtaining the calculated coupling improves substantially the results, and most models become qualitatively similar. Thus, for the whole set of couplings and for all approaches excluding those using the M06 functional, the root-mean-square deviations lie between 4.7 and 16.4 Hz and are reduced to 4–6.5 Hz when shifting constants are considered. Alternatively, when a specific rovibrational contribution of 5 Hz is subtracted from the experimental values, good results are obtained with PBE, B3P86 and B97-2 functionals in combination with HIII-su3, aug-cc-pVTZ-J and pcJ-2 basis sets.Fil: San Fabián, J.. Universidad Autónoma de Madrid. Facultad de Ciencias. Departamento de Química Física Aplicada; España;Fil: García de la Vega, J. M.. Universidad Autónoma de Madrid. Facultad de Ciencias. Departamento de Química Física Aplicada; España;Fil: Suardíaz, R.. Universitat Autónoma de Barcelona. Department de Química; España; Universitat Autónoma de Barcelona. Institut de Biotecnologia i de Biomedicina; España;Fil: Fernandez Oliva, M.. Universidad de la Habana. Facultad de Química. Departamento de Química Física; Cuba;Fil: Pérez, C.. Universidad de la Habana. Facultad de Química. Departamento de Química Física; Cuba;Fil: Crespo Otero, R.. Max Planck Institut für Kohlenforschung; Alemania;Fil: Contreras, Ruben Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina; Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina