The principles underlying the use of powder diffraction data in solving pharmaceutical crystal structures

Solving pharmaceutical crystal structures from powder diffraction data is discussed in terms of the methodologies that have been applied and the complexity of the structures that have been solved. The principles underlying these methodologies are summarized and representative examples of polymorph, solvate, salt and cocrystal structure solutions are provided, together with examples of some particularly challenging structure determinations.

Detection of nitroaromatic vapours with diketopyrrolopyrrole thin films: exploring the role of structural order and morphology on thin film properties and fluorescence quenching efficiency

Sensitive optical detection of nitroaromatic vapours with diketo-pyrrolopyrrole thin films is reported for the first time and the impact of thin film crystal structure and morphology on fluorescence quenching behaviour demonstrated.

Combining satellite observations and reanalysis energy transports to estimate global net surface energy fluxes 1985-2012

Two methods are developed to estimate net surface energy fluxes based upon satellite-based reconstructions of radiative fluxes at the top of atmosphere and the atmospheric energy tendencies and transports from the ERA-Interim reanalysis. Method 1 applies the mass adjusted energy divergence from ERA-Interim while method 2 estimates energy divergence based upon the net energy difference at the top of atmosphere and the surface from ERA-Interim. To optimise the surface flux and its variability over ocean, the divergences over land are constrained to match the monthly area mean surface net energy flux variability derived from a simple relationship between the surface net energy flux and the surface temperature change. The energy divergences over the oceans are then adjusted to remove an unphysical residual global mean atmospheric energy divergence. The estimated net surface energy fluxes are compared with other data sets from reanalysis and atmospheric model simulations. The spatial correlation coefficients of multi-annual means between the estimations made here and other data sets are all around 0.9. There are good agreements in area mean anomaly variability over the global ocean, but discrepancies in the trend over the eastern Pacific are apparent.

Observational constraints on atmospheric and oceanic cross-equatorial heat transports: revisiting the precipitation asymmetry problem in climate models

Satellite based top-of-atmosphere (TOA) and surface radiation budget observations are combined with mass corrected vertically integrated atmospheric energy divergence and tendency from reanalysis to infer the regional distribution of the TOA, atmospheric and surface energy budget terms over the globe. Hemispheric contrasts in the energy budget terms are used to determine the radiative and combined sensible and latent heat contributions to the cross-equatorial heat transports in the atmosphere (AHT_EQ) and ocean (OHT_EQ). The contrast in net atmospheric radiation implies an AHT_EQ from the northern hemisphere (NH) to the southern hemisphere (SH) (0.75 PW), while the hemispheric difference in sensible and latent heat implies an AHT_EQ in the opposite direction (0.51 PW), resulting in a net NH to SH AHT_EQ (0.24 PW). At the surface, the hemispheric contrast in the radiative component (0.95 PW) dominates, implying a 0.44 PW SH to NH OHT_EQ. Coupled model intercomparison project phase 5 (CMIP5) models with excessive net downward surface radiation and surface-to-atmosphere sensible and latent heat transport in the SH relative to the NH exhibit anomalous northward AHT_EQ and overestimate SH tropical precipitation. The hemispheric bias in net surface radiative flux is due to too much longwave surface radiative cooling in the NH tropics in both clear and all-sky conditions and excessive shortwave surface radiation in the SH subtropics and extratropics due to an underestimation in reflection by clouds.

The effects of acute fluoxetine administration on temporal discounting in youth with ADHD

Background Serotonin is under-researched in attention deficit hyperactivity disorder (ADHD), despite accumulating evidence for its involvement in impulsiveness and the disorder. Serotonin further modulates temporal discounting (TD), which is typically abnormal in ADHD relative to healthy subjects, underpinned by reduced fronto-striato-limbic activation. This study tested whether a single acute dose of the selective serotonin reuptake inhibitor (SSRI) fluoxetine up-regulates and normalizes reduced fronto-striato-limbic neurofunctional activation in ADHD during TD. Method Twelve boys with ADHD were scanned twice in a placebo-controlled randomized design under either fluoxetine (between 8 and 15 mg, titrated to weight) or placebo while performing an individually adjusted functional magnetic resonance imaging TD task. Twenty healthy controls were scanned once. Brain activation was compared in patients under either drug condition and compared to controls to test for normalization effects. Results Repeated-measures whole-brain analysis in patients revealed significant up-regulation with fluoxetine in a large cluster comprising right inferior frontal cortex, insula, premotor cortex and basal ganglia, which further correlated trend-wise with TD performance, which was impaired relative to controls under placebo, but normalized under fluoxetine. Fluoxetine further down-regulated default mode areas of posterior cingulate and precuneus. Comparisons between controls and patients under either drug condition revealed normalization with fluoxetine in right premotor-insular-parietal activation, which was reduced in patients under placebo. Conclusions The findings show that a serotonin agonist up-regulates activation in typical ADHD dysfunctional areas in right inferior frontal cortex, insula and striatum as well as down-regulating default mode network regions in the context of impulsivity and TD.

Genomic evidence for the Pleistocene and recent population history of Native Americans

How and when the Americas were populated remains contentious. Using ancient and modern genome-wide data, we found that the ancestors of all present-day Native Americans, including Athabascans and Amerindians, entered the Americas as a single migration wave from Siberia no earlier than 23 thousand years ago (ka) and after no more than an 8000-year isolation period in Beringia. After their arrival to the Americas, ancestral Native Americans diversified into two basal genetic branches around 13 ka, one that is now dispersed across North and South America and the other restricted to North America. Subsequent gene flow resulted in some Native Americans sharing ancestry with present-day East Asians (including Siberians) and, more distantly, Australo-Melanesians. Putative “Paleoamerican” relict populations, including the historical Mexican Pericúes and South American Fuego-Patagonians, are not directly related to modern Australo-Melanesians as suggested by the Paleoamerican Model.

Disparity-defined objects moving in depth do not elicit three-dimensional shape constancy

Observers generally fail to recover three-dimensional shape accurately from binocular disparity. Typically, depth is overestimated at near distances and underestimated at far distances [Johnston, E. B. (1991). Systematic distortions of shape from stereopsis. Vision Research, 31, 1351–1360]. A simple prediction from this is that disparity-defined objects should appear to expand in depth when moving towards the observer, and compress in depth when moving away. However, additional information is provided when an object moves from which 3D Euclidean shape can be recovered, be this through the addition of structure from motion information [Richards, W. (1985). Structure from stereo and motion. Journal of the Optical Society of America A, 2, 343–349], or the use of non-generic strategies [Todd, J. T., & Norman, J. F. (2003). The visual perception of 3-D shape from multiple cues: Are observers capable of perceiving metric structure? Perception and Psychophysics, 65, 31–47]. Here, we investigated shape constancy for objects moving in depth. We found that to be perceived as constant in shape, objects needed to contract in depth when moving toward the observer, and expand in depth when moving away, countering the effects of incorrect distance scaling (Johnston, 1991). This is a striking example of the failure of shape con- stancy, but one that is predicted if observers neither accurately estimate object distance in order to recover Euclidean shape, nor are able to base their responses on a simpler processing strategy.

The timing of Neotropical speciation dynamics: A reconstruction of Myiopagis flycatcher diversification using phylogenetic and paleogeographic data

Neotropical forests have brought forth a large proportion of the world`s terrestrial biodiversity, but the underlying evolutionary mechanisms and their timing require further elucidation. Despite insights gained from phylogenetic studies, uncertainties about molecular clock rates have hindered efforts to determine the timing of diversification processes. Moreover, most molecular research has been detached from the extensive body of data on Neotropical geology and paleogeography. We here examine phylogenetic relationships and the timing of speciation events in a Neotropical flycatcher genus (Myiopagis) by using calibrations from modern geologic data in conjunction with a number of recently developed DNA sequence dating algorithms and by comparing these estimates with those based on a range of previously proposed molecular clock rates. We present a well-supported hypothesis of systematic relationships within the genus. Our age estimates of Myiopagis speciation events based on paleogeographic data are in close agreement with nodal ages derived from a ""traditional"" avian mitochondrial 2%/My clock, while contradicting other clock rates. Our comparative approach corroborates the consistency of the traditional avian mitochondrial clock rate of 2%/My for tyrant-flycatchers. Nevertheless, our results argue against the indiscriminate use of molecular clock rates in evolutionary research and advocate the verification of the appropriateness of the traditional clock rate by means of independent calibrations in individual studies. (C) 2009 Elsevier Inc. All rights reserved.

Photoproduction of J/psi and of high mass e(+)e(-) in ultra-peripheral Au plus Au collisions at root s(NN)=200 GeV

We present the first measurement of photoproduction of J/psi and of two-photon production of high-mass e(+)e(-) pairs in electromagnetic (or ultra-peripheral) nucleus-nucleus interactions, using Au + Au data at root s(NN) = 200 GeV. The events are tagged with forward neutrons emitted following Coulomb excitation of one or both Au* nuclei. The event sample consists of 28 events with m(e+e-) > 2 GeV/c(2) with zero like-sign background. The measured cross sections at midrapidity of d sigma/dy (J/psi + Xn, y = 0) = 76 +/- 33 (stat) +/- 11 (syst) pb and d(2)sigma /dm dy (e(+) e(-) + Xn, y = 0) = 86 +/- 23(stat) +/- 16(syst) mu b/ (GeV/c(2)) for m(e+e-) epsilon vertical bar 2.0, 2.8 vertical bar GeV/c(2) have been compared and found to be consistent with models for photoproduction of J/psi and QED based calculations of two-photon production of e(+)e(-) pairs. (C) 2009 Elsevier B.V. All rights reserved.

Dilepton mass spectra in p plus p collisions at root s=200 GeV

PHENIX has measured the electron-positron pair mass spectrum from 0 to 8 GeV/c(2) in p + p collisions at root s = 200 GeV. The contributions from light meson decays to e(+)e(-) pairs have been determined based on measurements of hadron production cross sections by PHENIX. Within the systematic uncertainty of similar to 20% they account for all e(+)e(-) pairs in the mass region below similar to 1 GeV/c(2). The e(+)e(-) pair yield remaining after subtracting these contributions is dominated by semileptonic decays of charmed hadrons correlated through flavor conservation. Using the spectral shape predicted by PYTHIA, we estimate the charm production cross section to be 544 +/- 39(stat) +/- 142(syst) +/- 200(model) pb. which is consistent with QCD calculations and measurements of single leptons by PHENIX. (C) 2008 Elsevier BV. All rights reserved.

Socialt arbeteEn diskursanalys av ett begreppmellan kall och profession

Vårt syfte är att se hur begreppet socialt arbete konstrueras genom tal och text, av studenterna på socialarbetarprogrammet Högskolan Dalarna. Detta har vi gjort genom att titta på hur diskursen socialt arbete ser ut hos studenterna på termin ett respektive termin fem. Vi kommer att titta på frågeställningarna ur ett socialkonstruktionistiskt perspektiv för att se hur studenterna med hjälp av språket konstruerar innebörden av begreppet socialt arbete. Vi gjorde sex stycken semistrukturerade intervjuer som vi sedan har analyserat genom ett diskursanalytiskt perspektiv. Vi har använt oss av Norman Fairclough kritiska diskursanalys men har anpassat hans modell till vår undersöknings syfte och frågeställning. Vårt intresse för denna undersökning bottnar i definitionsproblematiken kring socialt arbete. Vi har funnit, i likhet med tidigare forskning att det är svårt att säga vad socialt arbete är och att det är problematiskt att avgränsa området. Det vi kan utläsa är att skillnaden mellan studenterna på de olika terminerna i talet kring socialt arbete inte var lika stor som vi förväntade oss utan att man snarare kan identifiera vissa likheter mellan deras språkliga diskurser av vad socialt arbete är och vilka som utför detta.

Testverktyg för test av mobila applikationer : En jämförande fallstudie

Användandet av mobila applikationer har växt radikalt de senaste åren och de samverkar med många system. Därför ställs det högre krav på kvaliteten och att applikationen ska anpassas till många olika enheter, operativsystem samt plattformar. Detta gör att test av mobila applikationer blivit viktigare och större. Detta arbete har bedrivits som en jämförande fallstudie inom området test av mobila applikationer samt testverktyg. Syftet har varit att beskriva hur testning av mobila applikationer sker idag vilket gjorts genom litteraturstudier och intervjuer med IT-företag. Ett annat syfte har varit att utvärdera fyra testverktyg, deras för- och nackdelar samt hur de kan användas vid testning av mobila applikationer och jämföras mot manuell testning utan testverktyg. Detta har gjorts genom att skapa förstahandserfarenheter baserat på användandet av testverktygen. Under arbetet har vi utgått från mobila applikationer som vi fått tillgång till av Triona, som varit vår samarbetspartner.Idag finns många olika testverktyg som kan användas som stöd för testningen men få företag har implementerat något eftersom det kräver både tid och kompetens samt valet av testverktyg kan vara svårt. Testverktygen har olika för- och nackdelar vilket gör att de passar olika bra beroende på typ av projekt och applikation. Fördelar med att använda testverktyg är möjligheten att kunna automatisera, testa på flera enheter samtidigt samt få tillgång till enheter via molnet. Utmaningarna är att det kan vara svårt att installera och lära sig testverktyget samt att licenserna kan vara dyra. Det är därför viktigt att redan innan implementationen veta vilka tester och applikationer testverktygen ska användas till samt vem som ska använda det. Utifrån vår studie kan slutsatsen dras att inget testverktyg är helt komplett men de kan bidra med olika funktioner vilket effektiviserar delar av testningen av mobila applikationer.

On the Use of Agents in a Bioinformatics Grid

MyGrid is an e-Science Grid project that aims to help biologists and bioinformaticians to perform workflow-based in silico experiments, and help them to automate the management of such workflows through personalisation, notification of change and publication of experiments. In this paper, we describe the architecture of myGrid and how it will be used by the scientist. We then show how myGrid can benefit from agents technologies. We have identified three key uses of agent technologies in myGrid: user agents, able to customize and personalise data, agent communication languages offering a generic and portable communication medium, and negotiation allowing multiple distributed entities to reach service level agreements.