Predicting the physicochemical profile of diastereoisomeric histidine-containing dipeptides by property space analysis.

OBJECTIVES: This study aimed at measuring the lipophilicity and ionization constants of diastereoisomeric dipeptides, interpreting them in terms of conformational behavior, and developing statistical models to predict them. METHODS: A series of 20 dipeptides of general structure NH(2) -L-X-(L or D)-His-OMe was designed and synthetized. Their experimental ionization constants (pK(1) , pK(2) and pK(3) ) and lipophilicity parameters (log P(N) and log D(7.4) ) were measured by potentiometry. Molecular modeling in three media (vacuum, water, and chloroform) was used to explore and sample their conformational space, and for each stored conformer to calculate their radius of gyration, virtual log P (preferably written as log P(MLP) , meaning obtained by the molecular lipophilicity potential (MLP) method) and polar surface area (PSA). Means and ranges were calculated for these properties, as was their sensitivity (i.e., the ratio between property range and number of rotatable bonds). RESULTS: Marked differences between diastereoisomers were seen in their experimental ionization constants and lipophilicity parameters. These differences are explained by molecular flexibility, configuration-dependent differences in intramolecular interactions, and accessibility of functional groups. Multiple linear equations correlated experimental lipophilicity parameters and ionization constants with PSA range and other calculated parameters. CONCLUSION: This study documents the differences in lipophilicity and ionization constants between diastereoisomeric dipeptides. Such configuration-dependent differences are shown to depend markedly on differences in conformational behavior and to be amenable to multiple linear regression. Chirality 24:566-576, 2012. © 2012 Wiley Periodicals, Inc.

Reconciling phonological neighborhood effects in speech production through single trial analysis

A crucial step for understanding how lexical knowledge is represented is to describe the relative similarity of lexical items, and how it influences language processing. Previous studies of the effects of form similarity on word production have reported conflicting results, notably within and across languages. The aim of the present study was to clarify this empirical issue to provide specific constraints for theoretical models of language production. We investigated the role of phonological neighborhood density in a large-scale picture naming experiment using fine-grained statistical models. The results showed that increasing phonological neighborhood density has a detrimental effect on naming latencies, and re-analyses of independently obtained data sets provide supplementary evidence for this effect. Finally, we reviewed a large body of evidence concerning phonological neighborhood density effects in word production, and discussed the occurrence of facilitatory and inhibitory effects in accuracy measures. The overall pattern shows that phonological neighborhood generates two opposite forces, one facilitatory and one inhibitory. In cases where speech production is disrupted (e.g. certain aphasic symptoms), the facilitatory component may emerge, but inhibitory processes dominate in efficient naming by healthy speakers. These findings are difficult to accommodate in terms of monitoring processes, but can be explained within interactive activation accounts combining phonological facilitation and lexical competition.

Spatial predictions of land-use transitions and associated threats to biodiversity: the case of forest regrowth in mountain grasslands

Question Can we predict where forest regrowth caused by abandonment of agricultural activities is likely to occur? Can we assess how it may conflict with grassland diversity hotspots? Location Western Swiss Alps (4003210m a.s.l.). Methods We used statistical models to predict the location of land abandonment by farmers that is followed by forest regrowth in semi-natural grasslands of the Western Swiss Alps. Six modelling methods (GAM, GBM, GLM, RF, MDA, MARS) allowing binomial distribution were tested on two successive transitions occurring between three time periods. Models were calibrated using data on land-use change occurring between 1979 and 1992 as response, and environmental, accessibility and socio-economic variables as predictors, and these were validated for their capacity to predict the changes observed from 1992 to 2004. Projected probabilities of land-use change from an ensemble forecast of the six models were combined with a model of plant species richness based on a field inventory, allowing identification of critical grassland areas for the preservation of biodiversity. Results Models calibrated over the first land-use transition period predicted the second transition with reasonable accuracy. Forest regrowth occurs where cultivation costs are high and yield potential is low, i.e. on steeper slopes and at higher elevations. Overlaying species richness with land-use change predictions, we identified priority areas for the management and conservation of biodiversity at intermediate elevations. Conclusions Combining land-use change and biodiversity projections, we propose applied management measures for targeted/identified locations to limit the loss of biodiversity that could otherwise occur through loss of open habitats. The same approach could be applied to other types of land-use changes occurring in other ecosystems.

Annual Review of the European Football Players' Labour Market / Etude annuelle du marché du travail européen des footballeurs

The key reference on the labour market and the logics of squad formation in the five main European leagues. One hundred richly coloured pages, illustrated by graphics, maps, rankings, statistical models and analysis in French and English which... - inform managers about potential strategies to put their clubs on the road to success - help managers of federations and players' unions to understand current trends and to take decisions - suggest to journalists new lines of investigation likely to interest the general public - allow researchers and students to benefit from reliable and comparable sources, developed with the greatest possible rigour - give fans the possibility to understand in detail the dynamics at work in their favourite sport and club Demographic Study of Footballers in Europe The Demographic Study of European Footballers is an annual publication destined for anyone who wishes to acquire a scientific understanding of the European football players' labour market. It presents the dynamics at work in 36 first division leagues in UEFA member countries. This edition covers our biggest ever survey comprising more than 520 clubs and 13,000 footballers. Statistical indicators relative to nine thematics (morphology, age, experience training, origin, etc.) allow the comparison of player profiles and squad compositions at league and club level. Through easily-understable regression analyses, the Study brings to light the principle differences between clubs and leagues according to economic and sporting level of championships. The final part presents the list of the most promising players under 23 years of age by league and position

Genetic associations in the detection of QTLs for wheat spike-related traits

The objective of this work was to assess the genetic diversity and population structure of wheat genotypes, to detect significant and stable genetic associations, as well as to evaluate the efficiency of statistical models to identify chromosome regions responsible for the expression of spike-related traits. Eight important spike characteristics were measured during five growing seasons in Serbia. A set of 30 microsatellite markers positioned near important agronomic loci was used to evaluate genetic diversity, resulting in a total of 349 alleles. The marker-trait associations were analyzed using the general linear and mixed linear models. The results obtained for number of allelic variants per locus (11.5), average polymorphic information content value (0.68), and average gene diversity (0.722) showed that the exceptional level of polymorphism in the genotypes is the main requirement for association studies. The population structure estimated by model-based clustering distributed the genotypes into six subpopulations according to log probability of data. Significant and stable associations were detected on chromosomes 1B, 2A, 2B, 2D, and 6D, which explained from 4.7 to 40.7% of total phenotypic variations. The general linear model identified a significantly larger number of marker-trait associations (192) than the mixed linear model (76). The mixed linear model identified nine markers associated to six traits.

Valoración social de las propiedades estéticas de los hayedos en Cataluña

Se aplican métodos ensayados en otros países (Scenic Beauty Estimation Method, SBE) para la determinación de las cualidades estéticas de masas forestales de interés recreativo a parcelas en diversas localizaciones del haya en Cataluña, abarcando diferencias significativas en estación, origen, edad y forma de masa. Las valoraciones se refieren a las cualidades estéticas de los rodales de haya vistos desde el interior del bosque, es decir, tal como son apreciados por parte de los visitantes de los montes. Las valoraciones se obtienen a través de paneles de observadores en sesiones fotográficas, se transforman a una escala común y se relacionan mediante análisis de regresión a las variables dasométricas tomadas en las parcelas de inventario. El desarrollo de modelos estadísticos que describen preferencias sociales permite medir la aportación de las diferentes variables dasométricas a la mejora estética de las masas de haya, y puede servir como guía en la ordenación de hayedos en que el uso público sea predominante o muy importante.

Fingerprint identification: advances since the 2009 National Research Council report

"This paper will discuss the major developments in the area of fingerprint" "identification that followed the publication of the National Research Council (NRC, of the US National Academies of Sciences) report in 2009 entitled: Strengthening Forensic Science in the United States: A Path Forward. The report portrayed an image of a field of expertise used for decades without the necessary scientific research-based underpinning. The advances since the report and the needs in selected areas of fingerprinting will be detailed. It includes the measurement of the accuracy, reliability, repeatability and reproducibility of the conclusions offered by fingerprint experts. The paper will also pay attention to the development of statistical models allow- ing assessment of fingerprint comparisons. As a corollary of these developments, the next challenge is to reconcile a traditional practice domi- nated by deterministic conclusions with the probabilistic logic of any statistical model. There is a call for greater candour and fingerprint experts will need to communicate differently on the strengths and limitations of their findings. Their testimony will have to go beyond the blunt assertion" "of the uniqueness of fingerprints or the opinion delivered ispe dixit."

The Total Deviation Index estimated by Tolerance Intervals to evaluate the concordance of measurement devices

Background In an agreement assay, it is of interest to evaluate the degree of agreement between the different methods (devices, instruments or observers) used to measure the same characteristic. We propose in this study a technical simplification for inference about the total deviation index (TDI) estimate to assess agreement between two devices of normally-distributed measurements and describe its utility to evaluate inter- and intra-rater agreement if more than one reading per subject is available for each device. Methods We propose to estimate the TDI by constructing a probability interval of the difference in paired measurements between devices, and thereafter, we derive a tolerance interval (TI) procedure as a natural way to make inferences about probability limit estimates. We also describe how the proposed method can be used to compute bounds of the coverage probability. Results The approach is illustrated in a real case example where the agreement between two instruments, a handle mercury sphygmomanometer device and an OMRON 711 automatic device, is assessed in a sample of 384 subjects where measures of systolic blood pressure were taken twice by each device. A simulation study procedure is implemented to evaluate and compare the accuracy of the approach to two already established methods, showing that the TI approximation produces accurate empirical confidence levels which are reasonably close to the nominal confidence level. Conclusions The method proposed is straightforward since the TDI estimate is derived directly from a probability interval of a normally-distributed variable in its original scale, without further transformations. Thereafter, a natural way of making inferences about this estimate is to derive the appropriate TI. Constructions of TI based on normal populations are implemented in most standard statistical packages, thus making it simpler for any practitioner to implement our proposal to assess agreement.

Annonaceae substitution rates: a codon model perspective

The Annonaceae includes cultivated species of economic interest and represents an important source of information for better understanding the evolution of tropical rainforests. In phylogenetic analyses of DNA sequence data that are used to address evolutionary questions, it is imperative to use appropriate statistical models. Annonaceae are cases in point: Two sister clades, the subfamilies Annonoideae and Malmeoideae, contain the majority of Annonaceae species diversity. The Annonoideae generally show a greater degree of sequence divergence compared to the Malmeoideae, resulting in stark differences in branch lengths in phylogenetic trees. Uncertainty in how to interpret and analyse these differences has led to inconsistent results when estimating the ages of clades in Annonaceae using molecular dating techniques. We ask whether these differences may be attributed to inappropriate modelling assumptions in the phylogenetic analyses. Specifically, we test for (clade-specific) differences in rates of non-synonymous and synonymous substitutions. A high ratio of nonsynonymous to synonymous substitutions may lead to similarity of DNA sequences due to convergence instead of common ancestry, and as a result confound phylogenetic analyses. We use a dataset of three chloroplast genes (rbcL, matK, ndhF) for 129 species representative of the family. We find that differences in branch lengths between major clades are not attributable to different rates of non-synonymous and synonymous substitutions. The differences in evolutionary rate between the major clades of Annonaceae pose a challenge for current molecular dating techniques that should be seen as a warning for the interpretation of such results in other organisms.

Rainfall erosivity for the State of Rio de Janeiro estimated by artificial neural network

The Artificial Neural Networks (ANNs) are mathematical models method capable of estimating non-linear response plans. The advantage of these models is to present different responses of the statistical models. Thus, the objective of this study was to develop and to test ANNs for estimating rainfall erosivity index (EI30) as a function of the geographical location for the state of Rio de Janeiro, Brazil and generating a thematic visualization map. The characteristics of latitude, longitude e altitude using ANNs were acceptable to estimating EI30 and allowing visualization of the space variability of EI30. Thus, ANN is a potential option for the estimate of climatic variables in substitution to the traditional methods of interpolation.

Economic analysis of cashew early dwarf Crop BRS - 189 depending on water levels and doses of potassium fertilization

Water and fertilizer among the production factors are the elements that most restrict the production of cashew. The precise amount of these factors is essential to the success of the crop yield. This research aimed to determine the best factor-product ratio and analyze technical and economic indicators, of productivity of the cashew clone BRS 189 (Anacardium occidentale) to production factors water and potassium. The experiment was conducted from May 2009 to December 2009 in an experimental area of 56.0 m x 112.0 m in the irrigated Curu - Pentecoste, located in the municipality of Pentecoste, Ceará, Brazil. Production factors water (W) and potassium (K) were the independent variables and productivity (Y), the dependent variable. Ten statistical models that have proven satisfactory for obtaining production function were tested. The marginal rate of substitution was obtained through the ratio of the potassium marginal physical product and the water marginal physical product. The most suited model to the conditions of the experiment was the quadratic polynomial without intercept and interaction. Considering that the price of the water was 0.10 R$ mm -1, the price of the potassium 2.19 R$ kg -1 and the price of the cashew 0.60 R$ kg-1, the amounts of water and K2O to obtain the maximum net income were 6,349.1 L plant-1 of water and 128.7 g plant -1year, -1 respectively. Substituting the values obtained in the production function, the maximum net income was achieved with a yield of 7,496.8 kg ha-1 of cashew.

Multidata inverse problems and Bayesian solution methods in astronomy

Statistical analyses of measurements that can be described by statistical models are of essence in astronomy and in scientific inquiry in general. The sensitivity of such analyses, modelling approaches, and the consequent predictions, is sometimes highly dependent on the exact techniques applied, and improvements therein can result in significantly better understanding of the observed system of interest. Particularly, optimising the sensitivity of statistical techniques in detecting the faint signatures of low-mass planets orbiting the nearby stars is, together with improvements in instrumentation, essential in estimating the properties of the population of such planets, and in the race to detect Earth-analogs, i.e. planets that could support liquid water and, perhaps, life on their surfaces. We review the developments in Bayesian statistical techniques applicable to detections planets orbiting nearby stars and astronomical data analysis problems in general. We also discuss these techniques and demonstrate their usefulness by using various examples and detailed descriptions of the respective mathematics involved. We demonstrate the practical aspects of Bayesian statistical techniques by describing several algorithms and numerical techniques, as well as theoretical constructions, in the estimation of model parameters and in hypothesis testing. We also apply these algorithms to Doppler measurements of nearby stars to show how they can be used in practice to obtain as much information from the noisy data as possible. Bayesian statistical techniques are powerful tools in analysing and interpreting noisy data and should be preferred in practice whenever computational limitations are not too restrictive.

The effect of performing corrections on reported uterine cancer mortality data in the city of São Paulo

Reports of uterine cancer deaths that do not specify the subsite of the tumor threaten the quality of the epidemiologic appraisal of corpus and cervix uteri cancer mortality. The present study assessed the impact of correcting the estimated corpus and cervix uteri cancer mortality in the city of São Paulo, Brazil. The epidemiologic assessment of death rates comprised the estimation of magnitudes, trends (1980-2003), and area-level distribution based on three strategies: i) using uncorrected death certificate information; ii) correcting estimates of corpus and cervix uteri mortality by fully reallocating unspecified deaths to either one of these categories, and iii) partially correcting specified estimates by maintaining as unspecified a fraction of deaths certified as due to cancer of "uterus not otherwise specified". The proportion of uterine cancer deaths without subsite specification decreased from 42.9% in 1984 to 20.8% in 2003. Partial and full corrections resulted in considerable increases of cervix (31.3 and 48.8%, respectively) and corpus uteri (34.4 and 55.2%) cancer mortality. Partial correction did not change trends for subsite-specific uterine cancer mortality, whereas full correction did, thus representing an early indication of decrease for cervical neoplasms and stability for tumors of the corpus uteri in this population. Ecologic correlations between mortality and socioeconomic indices were unchanged for both strategies of correcting estimates. Reallocating unspecified uterine cancer mortality in contexts with a high proportion of these deaths has a considerable impact on the epidemiologic profile of mortality and provides more reliable estimates of cervix and corpus uteri cancer death rates and trends.