Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra

An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin dynamics simulation algorithms and of the fact that the accuracy of quantum mechanical calculations of ESR parameters has improved to the point of quantitative correctness. Partial solutions are offered to the local minimum problem in spectral fitting and to the problem of spin interaction parameters (hyperfine couplings, chemical shifts, etc.) being very sensitive to distortions in molecular geometry.Comment: Submitted for publicatio

Relative performance of machine learning and linear regression in predicting quality of life and academic performance of school children in Norway : data analysis of a quasi-experimental study

Background: Machine learning (ML) approaches are increasingly being used in health research. It is not clear how useful these approaches are for modelling continuous health outcomes. Child quality of life (QoL) is associated with parental socioeconomic status and child activity levels, and may be associated with aerobic fitness and strength. It is not clear whether diet, or academic performance (AP) is associated with QoL. Objective: To compare predictive performances of ML approaches with linear regression for modelling QoL and AP using parental education and lifestyle data. Methods: We modelled data from children attending nine schools in a quasi-experimental study (NCT02495714). We split data randomly into training and validation sets, and simulated curvilinear, non-linear, and heteroscedastic variables. We examined relative performance of ML approaches using R2, making comparisons to mixed and fixed models, and regression with splines, with and without imputation. We also examined the effect of training set size on overfitting. Results: We had 1,711 cases. Using real data, our regression models explained 24% of AP variance in the complete-case validation set, and up to 15% of QoL variance. While ML models explained high proportions of variance in training sets, in validation sets these explained ~0% of AP and between 3% and 8% of QoL. Following imputation, ML models improved up to 15% for AP. ML models outperformed regression for modelling simulated non-linear and heteroscedastic variables only. A smaller training set did not lead to increased overfitting. The best predictors of QoL were 7-point self-reported activity (P<.001; ß=1.09 (95% CI 0.53 to 1.66)) and TV/computer use (P=.002; ß=-0.95 (-1.55 to -0.36)). For AP, these were mother having master’s-level education (P<.001; ß=1.98 (0.25 to 3.71)) and dichotomised self-reported activity (P=.001; ß=2.47 (1.08 to 3.87)). Adjusted academic performance was associated with QoL (P=.02; ß=0.12 (0.02 to 0.22)). Conclusions: Exercising to cause sweat once per week and 2 hours per day of TV or computer use are associated with small-to-medium increases and decreases in child QoL, respectively. An increase in AP of 20 units is associated with a small increase in QoL. A mother having higher and master’s-level education, 2 hours per day of TV or computer use, and taking at least 2 hours of exercise, are each associated with small-to-medium increases in AP. Differences between effects of computer/TV use for work/leisure needs further investigation. Linear regression is less prone to overfitting and performs better than ML in predicting continuous health outcomes in a dataset containing missing data. Imputation improves ML performance but not enough to outperform regression. ML outperformed regression with non-linear and heteroscedastic data and may be of use when such relationships exist, and where imputation is sensible or there are no missing data. Clinical Trial: The data are from a quasi-experimental design and not an RCT but nevertheless the study from which the data are from does have a registration: NCT0249571

Why Indians vote: reflections on rights, citizenship and democracy from a Tamil Nadu village

This paper contributes to an empirical and theoretical understanding of democracy and political participation in India through an ethnographic study of the meanings attached to voting in rural Tamil Nadu. Based on a study of voting in a rural constituency during the 2009 national elections, the paper explores the variety of motivations that compel people to vote. It explores how voting is informed by popular understandings of rights and duties as citizens, programmatic policies and their local implementation, commitment to caste and party loyalties, and authority of charismatic leaders. The paper explores the roots of the political consciousness and rights awareness that underpin high levels of electoral participation. It suggests that elections form unique moments that allow ordinary people to experience an individual sense of citizenship and of democracy itself while at the same time allowing them to pursue projects of recognition, respect and assertion as members of communities. It is precisely this dual feature that makes voting so enduringly attractive to India's contemporary electorate

A cross-sectional study of patients with and without substance use disorders in Community Mental Health Centres

<p>Abstract</p> <p>Background</p> <p>Epidemiological studies have consistently established high comorbidity between psychiatric disorders and substance use disorders (SUD). This comorbidity is even more prominent when psychiatric populations are studied. Previous studies have focused on inpatient populations dominated by psychotic disorders, whereas this paper presents findings on patients in Community Mental Health Centres (CMHCs) where affective and anxiety disorders are most prominent. The purpose of this study is to compare patients in CMHCs with and without SUD in regard to differences in socio-demographic characteristics, level of morbidity, prevalence of different diagnostic categories, health services provided and the level of improvement in psychiatric symptoms.</p> <p>Methods</p> <p>As part of the evaluation of the National Plan for Mental Health, all patients seen in eight CMHCs during a 4-week period in 2007 were studied (n = 2154). The CMHCs were located in rural and urban areas of Norway. The patients were diagnosed according to the ICD-10 diagnoses and assessed with the Health of the Nation Outcome Scales, the Alcohol Use Scale and the Drug Use Scale.</p> <p>Results</p> <p>Patients with SUD in CMHCs are more frequently male, single and living alone, have more severe morbidity, less anxiety and mood disorders, less outpatient treatment and less improvement in regard to recovery from psychological symptoms compared to patients with no SUD.</p> <p>Conclusion</p> <p>CMHCs need to implement systematic screening and diagnostic procedures in order to detect the special needs of these patients and improve their treatment.</p

Differences between patients' and clinicians' report of sleep disturbance: a field study in mental health care in Norway

<p>Abstract</p> <p>Background</p> <p>The aims of the study was to assess the prevalence of diagnosed insomnia and the agreement between patient- and clinician-reported sleep disturbance and use of prescribed hypnotic medication in patients in treatment for mental disorders.</p> <p>Methods</p> <p>We used three cross-sectional, multicenter data-sets from 2002, 2005, and 2008. Data-set 1 included diagnostic codes from 93% of all patients receiving treatment in mental health care in Norway (<it>N </it>= 40261). Data-sets 2 (<it>N </it>= 1065) and 3 (<it>N </it>= 1181) included diagnostic codes, patient- and clinician-reported sleep disturbance, and use of prescribed hypnotic medication from patients in 8 mental health care centers covering 10% of the Norwegian population.</p> <p>Results</p> <p>34 patients in data-set 1 and none in data-sets 2 and 3 had a diagnosis of insomnia as a primary or comorbid diagnosis. In data-sets 2 and 3, 42% and 40% of the patients reported sleep disturbance, whereas 24% and 13% had clinician-reported sleep disturbance, and 7% and 9% used hypnotics. Patients and clinicians agreed in 29% and 15% of the cases where the patient or the clinician or both had reported sleep disturbance. Positive predictive value (PPV) of clinicians' evaluations of patient sleep disturbance was 62% and 53%. When the patient reported sleep disturbance as one of their most prominent problems PPV was 36% and 37%. Of the patients who received hypnotic medication, 23% and 29% had neither patient nor clinician-rated sleep disturbance.</p> <p>Conclusion</p> <p>When patients meet the criteria for a mental disorder, insomnia is almost never diagnosed, and sleep disturbance is imprecisely recognized relative to the patients' experience of sleep disturbance.</p

Spleen Vagal Denervation Inhibits the Production of Antibodies to Circulating Antigens

BACKGROUND: Recently the vagal output of the central nervous system has been shown to suppress the innate immune defense to pathogens. Here we investigated by anatomical and physiological techniques the communication of the brain with the spleen and provided evidence that the brain has the capacity to stimulate the production of antigen specific antibodies by its parasympathetic autonomic output. METHODOLOGY/PRINCIPAL FINDINGS: This conclusion was reached by successively demonstrating that: 1. The spleen receives not only sympathetic input but also parasympathetic input. 2. Intravenous trinitrophenyl-ovalbumin (TNP-OVA) does not activate the brain and does not induce an immune response. 3. Intravenous TNP-OVA with an inducer of inflammation; lipopolysaccharide (LPS), activates the brain and induces TNP-specific IgM. 4. LPS activated neurons are in the same areas of the brain as those that provide parasympathetic autonomic information to the spleen, suggesting a feed back circuit between brain and immune system. Consequently we investigated the interaction of the brain with the spleen and observed that specific parasympathetic denervation but not sympathetic denervation of the spleen eliminates the LPS-induced antibody response to TNP-OVA. CONCLUSIONS/SIGNIFICANCE: These findings not only show that the brain can stimulate antibody production by its autonomic output, it also suggests that the power of LPS as adjuvant to stimulate antibody production may also depend on its capacity to activate the brain. The role of the autonomic nervous system in the stimulation of the adaptive immune response may explain why mood and sleep have an influence on antibody production

Psychiatry out-of-hours: a focus group study of GPs' experiences in Norwegian casualty clinics

Background: For Norwegian general practitioners (GPs), acute treatment of mental illness and substance abuse are among the most commonly experienced emergency situations in out-of-hours primary healthcare. The largest share of acute referrals to emergency psychiatric wards occurs out-of-hours, and out-of-hours services are responsible for a disproportionately high share of compulsory referrals. Concerns exist regarding the quality of mental healthcare provided in the out-of-hours setting. The aim of this study was to explore which challenges GPs experience when providing emergency care out-of-hours to patients presenting problems related to mental illness or substance abuse. Methods: We conducted a qualitative study based on two individual interviews and six focus groups with purposively sampled GPs (totally 45 participants). The interviews were analysed successively in an editing style, using a thematic approach based on methodological descriptions by Charmaz and Malterud. Results: Safety and uncertainty were the dominating themes in the discussions. The threat to personal safety due to unpredictable patient behaviour was a central concern, and present security precautions in the out-of-hours services were questioned. The GPs expressed high levels of uncertainty in their work with patients presenting problems related to mental illness or substance abuse. The complexity of the problems presented, shortage of time, limited access to reliable information and limited range of interventions available during out-of-hours contributed to this uncertainty. Perceived access to second opinion seemed to have a major impact on subjectively experienced work stress. Conclusions: The GPs experienced out-of-hours psychiatry as a field with high levels of uncertainty and limited support to help them meet the experienced challenges. This might influence the quality of care provided. If the current organisation of emergency mental healthcare is to be kept, we need to provide GPs with a better support framework out-of-hours