A mosaic bulk-solvent model improves density maps and the fit between model and data

Bulk solvent is a major component of bio-macromolecular crystals and therefore contributes significantly to diffraction intensities. Accurate modeling of the bulk-solvent region has been recognized as important for many crystallographic calculations, from computing of R-factors and density maps to model building and refinement. Owing to its simplicity and computational and modeling power, the flat (mask-based) bulk-solvent model introduced by Jiang & Brunger (1994) is used by most modern crystallographic software packages to account for disordered solvent. In this manuscript we describe further developments of the mask-based model that improves the fit between the model and the data and aids in map interpretation. The new algorithm, here referred to as mosaic bulk-solvent model, considers solvent variation across the unit cell. The mosaic model is implemented in the computational crystallography toolbox and can be used in Phenix in most contexts where accounting for bulk-solvent is required. It has been optimized and validated using a sufficiently large subset of the Protein Data Bank entries that have crystallographic data available.

Investigation of annealing temperature on the synthesis of zincite doped cobalt ferrite using Rietveld refinement

Co-precipitation technique is used for preparing the composites of CoFe2O4/VZnO. The effect on the variation on the size of the crystals of CoFe2O4 is studied by varying the annealing temperature over the range from 500°C to 900°C. The structure of composite powder obtained after annealing was studied by Rietveld refinement and XRD. The estimation of the crystalline phases of the sample is done by XRD though Rietveld refinement. The space group and structure of zinc oxide was observed as P63mc(186) and hexagonal while that for the cobalt ferrite was Fd3m(227) and cubic. The values of all R factors was calculated and the effect of annealing temperature on the size of the crystal was discussed.

Spatio-temporal modeling of surface runoff in ungauged sub-catchments of Subarnarekha river basin using SWAT

In this present study, Soil and Water Assessment Tool (SWAT) embedded with ArcGIS interface has been used to simulate the surface runoff from the un-gauged sub-catchments in the upper catchment of Subarnarekha basin. Model calibration and validation were performed with the help of Sequential Uncertainty Fitting (SUFI-2) in-built in the SWAT-CUP package (SWAT Calibration Uncertainty Programs). The model was calibrated for a period from 1996 to 2008 with 3 years warm up period (1996-1998) and validated for a period of 5 years from 2009 to 2013. The model evaluation was performed by Nash - Sutcliffe coefficient (NSE), Coefficient of determination (R2) and Percentage Bias (PBIAS). The degree of uncertainty was evaluated by P and R factors. Basing upon the R2, NSE and PBIAS values respectively, of the order of 0.90, 0.90 and -12%, during calibration and 0.85, 0.83 and -15% during validation, substantiate performance of the model. All uncertainties of model parameters have been well taken by the P and R factors respectively, of the order of 0.95 and 0.77 during calibration and 0.82 and 0.87 during validation. The runoff generation from 19 sub-catchments of Adityapur catchment varies from 29.2-44.1% of the annual rainfall and average surface runoff simulated for the entire catchment is 545 mm. As the surface runoff generated in most of the sub-catchments amounts to above 30% of rainfall, it is recommended for adequate number of structural interventions at appropriate locations in the catchment to store the rainfall excess for providing irrigation, recharging groundwater and restricting the sediment and nutrient loss.

Estudo sociofonético dos róticos no Vale de Itajaí em Santa Catarina / Sociophonetic Study of the Rhotics in the Itajaí Valley in Santa Catarina

Resumo: Este estudo, sob o olhar da Sociofonética, apresenta uma análise acústica das variantes dos sons de r-forte na fala de descendentes italianos da cidade de Rio do Sul, Alto Vale do Itajaí - SC. Nessa região, encontramos a variante tepe ([ɾ]), como uma das possibilidades de produção nesse contexto. Participaram da pesquisa seis representantes da comunidade, divididos em três faixas etárias: 20-50, 51-70 e acima de 70, do sexo feminino e masculino, que narraram suas histórias de vida em entrevistas de fala semiespontânea. O corpus foi formado por 147 itens lexicais que apresentavam as variantes de róticos em onset silábico inicial ou medial de palavra. Com base nos resultados acústicos, foi verificada a gradiência dos dados e foi constatado que os descendentes italianos da comunidade estudada produzem, como r-forte, diferentes variantes, além do tepe ([ɾ]). Fatores, como idade, identidade e região de origem, parecem influenciar na variedade de róticos produzidos. Foi observada uma diminuição na produção do tepe na dimensão diageracional, o que aponta para um estudo em tempo aparente.Palavras-chave: róticos; Alto Vale do Itajaí (SC); variação; Sociofonética.Abstract: This study, under the perspective of Sociofonética, presents an acoustic analysis of the variants of the sounds of r-forte in the speech of Italian descendants of the city of Rio do Sul, Alto Vale do Itajaí - SC. In this region, we find the variant tepe ([ɾ]), as one of the production possibilities in this context. Six community representatives participated in the research, divided into three age groups: 20-50, 51-70 and over 70, female and male, who narrated their life stories in semi-spontaneous speech interviews. The corpus was formed by 147 lexical items that presented the rhotic variants in initial or medial syllabic onset of the word. Based on the acoustic results, the gradient of the data was verified and the hypothesis was confirmed that the Italian descendants of the studied community produce, as r-forte, different variants, in addition to the tepe ([ɾ]). Factors, such as age, identity and region of origin, seem to influence the variety of rotics produced. A decrease in the production of tepe in the diagerational dimension was observed, which points to a study in apparent time.Keywords: rothics (R-sounds); Alto Vale do Itajaí (SC); Variation; Sociophonetics.

Structure Solution of Nano-Crystalline Small Molecules Using MicroED and Solid-State NMR Dipolar-Based Experiments

Three-dimensional electron diffraction crystallography (microED) can solve structures of sub-micrometer crystals, which are too small for single crystal X-ray crystallography. However, R factors for the microED-based structures are generally high because of dynamic scattering. That means R factor may not be reliable provided that kinetic analysis is used. Consequently, there remains ambiguity to locate hydrogens and to assign nuclei with close atomic numbers, like carbon, nitrogen, and oxygen. Herein, we employed microED and ssNMR dipolar-based experiments together with spin dynamics numerical simulations. The NMR dipolar-based experiments were 1H-14N phase-modulated rotational-echo saturation-pulse double-resonance (PM-S-RESPDOR) and 1H-1H selective recoupling of proton (SERP) experiments. The former examined the dephasing effect of a specific 1H resonance under multiple 1H-14N dipolar couplings. The latter examined the selective polarization transfer between a 1H-1H pair. The structure was solved by microED and then validated by evaluating the agreement between experimental and calculated dipolar-based NMR results. As the measurements were performed on 1H and 14N, the method can be employed for natural abundance samples. Furthermore, the whole validation procedure was conducted at 293 K unlike widely used chemical shift calculation at 0 K using the GIPAW method. This combined method was demonstrated on monoclinic l-histidine.

Childhood Sexual Abuse, Spirituality/Religion, Anxiety and Depression in a Jewish Community Sample: the Mediating Role of Religious Coping

Childhood sexual abuse (CSA) is a pervasive problem impacting a broad range of mental health outcomes. Previous research has shown that spiritual and religious (S/R) factors both positively and negatively relate to mental health issues among survivors of CSA, but mediating mechanisms of effect are unclear. The present study examined CSA, anxiety, depression, and positive/negative religious coping among 372 Jewish community members with and without CSA histories. Individuals who experienced CSA endorsed significantly higher anxiety and depression as well as negative religious coping than those without CSA. Negative religious coping mediated the relationship between CSA and anxiety and depression. We discuss clinical and social implications of these findings, including the need to address S/R factors in treatment of CSA, especially within religious communities. Further research examining abuser identity, survivors’ disclosure experience, and other S/R mediators of effect is warranted.

Evaluation of Rainfall Erosivity Factor Estimation Using Machine and Deep Learning Models

Rainfall erosivity factor (R-factor) is one of the Universal Soil Loss Equation (USLE) input parameters that account for impacts of rainfall intensity in estimating soil loss. Although many studies have calculated the R-factor using various empirical methods or the USLE method, these methods are time-consuming and require specialized knowledge for the user. The purpose of this study is to develop machine learning models to predict the R-factor faster and more accurately than the previous methods. For this, this study calculated R-factor using 1-min interval rainfall data for improved accuracy of the target value. First, the monthly R-factors were calculated using the USLE calculation method to identify the characteristics of monthly rainfall-runoff induced erosion. In turn, machine learning models were developed to predict the R-factor using the monthly R-factors calculated at 50 sites in Korea as target values. The machine learning algorithms used for this study were Decision Tree, K-Nearest Neighbors, Multilayer Perceptron, Random Forest, Gradient Boosting, eXtreme Gradient Boost, and Deep Neural Network. As a result of the validation with 20% randomly selected data, the Deep Neural Network (DNN), among seven models, showed the greatest prediction accuracy results. The DNN developed in this study was tested for six sites in Korea to demonstrate trained model performance with Nash–Sutcliffe Efficiency (NSE) and the coefficient of determination (R2) of 0.87. This means that our findings show that DNN can be efficiently used to estimate monthly R-factor at the desired site with much less effort and time with total monthly precipitation, maximum daily precipitation, and maximum hourly precipitation data. It will be used not only to calculate soil erosion risk but also to establish soil conservation plans and identify areas at risk of soil disasters by calculating rainfall erosivity factors.

Disturbed Eating Behaviors in Youth with Type 1 Diabetes: An Exploratory Study about Challenges in Diagnosis

Background: Disordered eating behaviors (DEBs), including diagnosable eating disorders, are quite common and can interfere with optimal type 1 diabetes (T1DM) management. We explored DEBs prevalence in youth with T1DM, proposing news diagnostic subscales, to represent the clinical dimensions associated with feeding and eating disorders (ED); Methods: additionally to SCOFF questionnaire and Diabetes Eating Problem Survey–Revised (DEPS-R), four subscales combined from the original DEPS-R questionnaire were administered to 40 youths with T1DM (15.0 ± 2.6); Results: females showed higher scores than males in DEPS-R original factor 2 (“preoccupations with thinness/weight”, p = 0.024) and in DEPS-R proposed “restriction” factor (p = 0.009). SCOFF scores was correlated with original DEPS-R factors 1 (“maladaptive eating habits”) and 2 (p < 0.001) and with the newly proposed DEPS-R factors: restriction, disinhibition, compensatory behaviors, diabetes management (all p < 0.02). Diabetes management was the only factor related to glycated hemoglobin level (p = 0.006). Patients with high DEPS-R score (≥20) scored higher than patients with low (<20) DEPS-R score in DEPS-R original factors 1 (p < 0.001) and 2 (p = 0.002) as well as in the proposed factors including restriction, disinhibition, diabetes management (all p < 0.02); Conclusions: the complicated nature of DEBs calls for the development target specific questionnaires to be used as screening tools to detect cases of DEBs and exclude non cases. Early recognition of DEBs in adolescents with T1DM is essential for effective prevention and successful treatment.

The Structure of Adolescent Temperament and Associations with Psychological Functioning: A Replication and Extension of Snyder et al. (2015)

The present study attempts to replicate and extend Snyder et al. (2015, JPSP). The original study examined the latent factor structure of the EATQ-R, a commonly used measure of adolescent temperament, and then showed that the resulting latent factors (i.e., Effortful Control, Negative Emotionality, and Positive Emotionality) had theoretically meaningful concurrent associations with various measures of adolescent functioning (depression, anxiety, ADHD, relational aggression, and school performance and behavior). We performed these same analyses using data from a large sample of Mexican-origin youth (N=674), and also examined prospective associations between the three EATQ-R factors and measures of adolescent functioning assessed two years later. We found some evidence supporting the bifactor model fit reported in the original study but poor replication of the correlations among latent factors. Additionally, model comparisons demonstrated that correlated factors models led to more interpretable factors than the bifactor models. In contrast, we replicated most, but not all, of the concurrent correlations (and extended the findings to prospective associations) between the EATQ-R factors and measures of adolescent functioning, supporting the construct validity of the EATQ-R as a measure of adolescent temperament. Thus, these findings raise concerns about the generalizability of the factor structure identified by Snyder et al. (2015), but bolster claims about the generalizability of the concurrent and predictive validity of the EATQ-R. Overall, meaningful differences between the present findings and those of Snyder et al. highlight the importance of ongoing construct validation in youth temperament research, especially with participants from groups traditionally underrepresented in psychological research.