Structure determination from powder diffraction data

Advances made over the past decade in structure determination from powder diffraction data are reviewed with particular emphasis on algorithmic developments and the successes and limitations of the technique. While global optimization methods have been successful in the solution of molecular crystal structures, new methods are required to make the solution of inorganic crystal structures more routine. The use of complementary techniques such as NMR to assist structure solution is discussed and the potential for the combined use of X-ray and neutron diffraction data for structure verification is explored. Structures that have proved difficult to solve from powder diffraction data are reviewed and the limitations of structure determination from powder diffraction data are discussed. Furthermore, the prospects of solving small protein crystal structures over the next decade are assessed.

Measurement of paraben concentrations in human breast tissue at serial locations across the breast from axilla to sternum

The concentrations of five esters of p-hydroxybenzoic acid (parabens) were measured using HPLC-MS/MS at four serial locations across the human breast from axilla to sternum using human breast tissue collected from 40 mastectomies for primary breast cancer in England between 2005 and 2008. One or more paraben esters were quantifiable in 158/160 (99%) of the tissue samples and in 96/160 (60%) all five esters were measured. Variation was notable with respect to individual paraben esters, location within one breast and similar locations in different breasts. Overall median values in nanograms per gram tissue for the 160 tissue samples were highest for n-propylparaben [16.8 (range 0–2052.7)] and methylparaben [16.6 (range 0–5102.9)]; levels were lower for n-butylparaben [5.8 (range 0–95.4)], ethylparaben [3.4 (range 0–499.7)] and isobutylparaben 2.1 (range 0–802.9). The overall median value for total paraben was 85.5 ng g−1 tissue (range 0–5134.5). The source of the paraben cannot be identified, but paraben was measured in the 7/40 patients who reported never having used underarm cosmetics in their lifetime. No correlations were found between paraben concentrations and age of patient (37–91 years), length of breast feeding (0–23 months), tumour location or tumour oestrogen receptor content. In view of the disproportionate incidence of breast cancer in the upper outer quadrant, paraben concentrations were compared across the four regions of the breast: n-propylparaben was found at significantly higher levels in the axilla than mid (P = 0.004 Wilcoxon matched pairs) or medial (P = 0.021 Wilcoxon matched pairs) regions (P = 0.010 Friedman ANOVA).

Role for substance p-based nociceptive signaling in progenitor cell activation and angiogenesis during ischemia in mice and in human subjects

Our data highlight the role of SP in reparative neovascularization. Nociceptive signaling may represent a novel target of regenerative medicine.

A restatement of the natural science evidence base concerning neonicotinoid insecticides and insect pollinators

There is evidence that in Europe and North America many species of pollinators are in decline, both in abundance and distribution. Although there is a long list of potential causes of this decline, there is concern that neonicotinoid insecticides, in particular through their use as seed treatments are, at least in part, responsible. This paper describes a project that set out to summarize the natural science evidence base relevant to neonicotinoid insecticides and insect pollinators in as policy-neutral terms as possible. A series of evidence statements are listed and categorized according to the nature of the underlying information. The evidence summary forms the appendix to this paper and an annotated bibliography is provided in the electronic supplementary material.

Effects of allometry, productivity and lifestyle on rates and limits of body size evolution

Body size affects nearly all aspects of organismal biology, so it is important to understand the constraints and dynamics of body size evolution. Despite empirical work on the macroevolution and macroecology of minimum and maximum size, there is little general quantitative theory on rates and limits of body size evolution. We present a general theory that integrates individual productivity, the lifestyle component of the slow–fast life-history continuum, and the allometric scaling of generation time to predict a clade's evolutionary rate and asymptotic maximum body size, and the shape of macroevolutionary trajectories during diversifying phases of size evolution. We evaluate this theory using data on the evolution of clade maximum body sizes in mammals during the Cenozoic. As predicted, clade evolutionary rates and asymptotic maximum sizes are larger in more productive clades (e.g. baleen whales), which represent the fast end of the slow–fast lifestyle continuum, and smaller in less productive clades (e.g. primates). The allometric scaling exponent for generation time fundamentally alters the shape of evolutionary trajectories, so allometric effects should be accounted for in models of phenotypic evolution and interpretations of macroevolutionary body size patterns. This work highlights the intimate interplay between the macroecological and macroevolutionary dynamics underlying the generation and maintenance of morphological diversity.

Genomic Analysis of Wild Tomato Introgressions Determining Metabolism- and Yield-Associated Traits

With the aim of determining the genetic basis of metabolic regulation in tomato fruit, we constructed a detailed physical map of genomic regions spanning previously described metabolic quantitative trait loci of a Solanum pennellii introgression line population. Two genomic libraries from S. pennellii were screened with 104 colocated markers from five selected genomic regions, and a total of 614 bacterial artificial chromosome (BAC)/cosmids were identified as seed clones. Integration of sequence data with the genetic and physical maps of Solanum lycopersicum facilitated the anchoring of 374 of these BAC/cosmid clones. The analysis of this information resulted in a genome-wide map of a nondomesticated plant species and covers 10% of the physical distance of the selected regions corresponding to approximately 1% of the wild tomato genome. Comparative analyses revealed that S. pennellii and domesticated tomato genomes can be considered as largely colinear. A total of 1,238,705 bp from both BAC/cosmid ends and nine large insert clones were sequenced, annotated, and functionally categorized. The sequence data allowed the evaluation of the level of polymorphism between the wild and cultivated tomato species. An exhaustive microsynteny analysis allowed us to estimate the divergence date of S. pennellii and S. lycopersicum at 2.7 million years ago. The combined results serve as a reference for comparative studies both at the macrosyntenic and microsyntenic levels. They also provide a valuable tool for fine-mapping of quantitative trait loci in tomato. Furthermore, they will contribute to a deeper understanding of the regulatory factors underpinning metabolism and hence defining crop chemical composition.

Synthesis Optimization of Hydroxymethylnitrofurazone, an Antichagasic Candidate, Using 3(2) Factorial Design

Hydroxymethylnitrofurazone presents in vitro activity against Trypanosoma cruzi. The optimization of the synthesis of this compound was performed through a 3(2) factorial statistical design. Quadratic model produced the best response surface predicting a maximum yield (82%) close to the center design point with a seven hours reaction and a 1:1.5 (NF:K(2)CO(3)) ratio.

Det gick an? : Variationer i föräktenskaplig sexuell aktivitet och sedlighet i Nås socken kring mitten av 1700-talet

Syftet med uppsatsen är att analysera hur olika näringsområden i Nås socken, under perioden 1744-1764, skapade olika mönster i föräktenskaplig sexualitet och sedlighet. Materialet som undersökningen grundar sig på är domstolsprotokoll, lysnings- och vigselböcker och födelse- och dopböcker, för Nås socken och Säfsnäs församling. De undersökta områdena är Nås finnmark, vilken befolkades vid en senare tid än det andra undersökningsområdet, Nås svenskbygd, som bestod av självägande små¬bönder vilka varit boende i området under en mycket längre tid än finnmarkens in¬vånare. Resultatet uppvisar en högre frekvens av sedlighetsbrott i finnmarksområdet. Kvinnorna på finnmarken hade även oftare haft föräktenskapliga förbindelser, vilket har visat sig genom att de oftare hade ett utomäktenskapligt barn vid giftermålet. Föräktenskapliga relationer förekom inom båda områdena, vilket undersökningen om kvinnorna var gravida vid vigseln visar. De föräktenskapliga förbindelserna synes dock inte ha varit någon ka¬tastrof så till vida kvinnan och mannen gifte sig. Analysen visar att olikheterna i sexu¬ell aktivitet och sedlighet mellan de båda områdena har sina förklaringar i sociala och ekonomiska aspekter, och kan även ses som kulturellt och etniskt betingade.

Thermodynamic and kinetic modelling hydrogenation of titanium particles and sheets

Use of hydrogen as a temporary alloying element in Ti alloys is an attractive approach to improve the mechanical properties of the materials, enhance processability and thereby reduce manufacturing costs. In this paper, the hydrogen diffusion process and the phase transformation both between Ti particles and in Ti sheets were simulated to analyze the mechanism of hydrogen diffusion in different phases (α-Ti, β-Ti and TiHx). With the simulation based on the kinetics and thermodynamics, quantitative behaviors of the hydrogen diffusion and the phase transformation were analyzed. The simulation results provide an insight into the diffusion process and improve the fundamental understanding of the mechanism of diffusion and phase transformation.

Asymmetric impact of piscivorous birds on size-structured fish populations

Fish are frequently considered the top predator in freshwater food web models despite evidence that predatory birds can impact fish populations. In this study, we quantified bird predation rates on experimental populations of rainbow trout (Oncorhynchus mykiss (Walbaum, 1792)) created by stocking nine small lakes in British Columbia, Canada. Combining estimates of fish mortality with estimated bird predation rates allowed us to partition fish mortality into that due to birds versus cannibalism. Our results indicated that bird predators had significant impacts on age-1 trout populations, but little impact on age-0 trout. Common loons (Gavia immer Brunnich, 1764) were the principle predator among eight predatory bird species present, apparently consuming nearly 50% of all stocked age-1 trout and explaining almost 50% of variation in mortality rates. Age-1 trout mortality did not differ significantly from zero in lakes without loons. Birds consumed a small proportion of age-0 trout, and estimated consumption explained none of the variation in age-0 trout mortality among lakes. We conclude that birds affect fish populations by asymmetric predation on different age (size) classes and can be important top predators that should not be ignored when characterizing freshwater food webs in lakes.

Association between participation in outpatient cardiac rehabilitation and self-reported receipt of lifestyle advice from a healthcare provider: results of a population-based cross-sectional survey

We test the hypothesis that the odds of self-reported receipt of lifestyle advice from a health care provider will be lower among outpatient cardiac rehabilitation (OCR) nonattendees and nonreferred patients compared to OCR attendees. Logistic regression was used to analyse cross-sectional data provided by 65% (4971/7678) of patients aged 20 to 84 years discharged from public hospitals with a diagnosis indicating eligibility for OCR between 2002 and 2007. Among respondents, 71% (3518) and 55% (2724) recalled advice regarding physical activity and diet, respectively, while 88% (592/674) of smokers recalled quit advice. OCR attendance was low: 36% (1764) of respondents reported attending OCR, 11% (552) did not attend following referral, and 45% (2217) did not recall being invited. The odds of recalling advice regarding physical activity and diet were significantly lower among OCR nonattendees compared to attendees (OR 0.34, 95% CI 0.21, 0.56 and OR 0.33, 95% CI 0.25, 0.44, resp.) and among nonreferred respondents compared to OCR attendees (OR 0.10, 95% CI 0.07, 0.15 and OR 0.17, 95% CI 0.14, 0.22, resp.). Patients hospitalised for coronary heart disease should be referred to OCR or a suitable alternative to improve recall of lifestyle advice that will reduce the risk of further coronary events.