DFT studies of long-chain FAMEs: theoretical justification for determining chain length and unsaturation from experimental Raman spectra

Density functional calculations, using B3LPY/6-31G(d) methods, have been used to investigate the conformations and vibrational (Raman) spectra of a series of long-chain, saturated fatty acid methyl esters (FAMEs) with the formula CH2nO2 (n = 5-21) and two series of unsaturated FAMEs. The calculations showed that the lowest energy conformer within the saturated FAMEs is the simple (all-trans) structure and, in general, it was possible to reproduce experimental data using calculations on only the all-trans conformer. The only exception was C6H12O2, where a second low-lying conformer had to be included in order to correctly simulate the experimental Raman spectrum. The objective of the work was to provide theoretical justification for the methods that are commonly used to determine the properties of the fats and oils, such as chain length and degree of unsaturation, from experimental Raman data. Here it is shown that the calculations reproduce the trends and calibration curves that are found experimentally and also allow the reasons for the failure of what would appear to be rational measurements to be understood. This work shows that although the assumption that each FAME can simply be treated as a collection of functional groups can be justified in some cases, many of the vibrational modes are complex motions of large sections of the molecules and thus would not be expected to show simple linear trends with changes in structure, such as increasing chain length and/or unsaturation. Simple linear trends obtained from experimental data may thus arise from cancellation of opposing effects, rather than reflecting an underlying simplicity.

Graded Relative Evidence

Relative Evidential Supports (RES) was developed and justified several years ago as a non-numeric apparatus that allows us to compare evidential supports for alternative conclusions when making a decision. An extension called Graded Relative Evidence (GRE) of the RES concept of pairwise balancing and trading-off of evidence is reported here which keeps its basic features of simplicity and perspicacity but enriches its modelling fidelity by permitting very modest and intuitive variations in degrees of outweighing (which the essentially binary RES does not). The formal justification is very simply based on linkages to RES and to the Dempster - Shafer theory of evidence. The use of the simple extension is illustrated and to a small degree further justified empirically by application to a topical scientific debate about what is called the Congo Crossover Conjecture here. This decision-making instance is chosen because of the wealth of evidence that has been accumulated on both sides of the debate and the range of evidence strengths manifested in it. The conjecture is that the advent of Aids was in the late 1950s in the Congo when a vaccine for polio was allegedly cultivated in the kidneys of chimpanzees which allowed the Aids infection to cross over to humans from primates. © 2005 Springer.

The Impact of Disrespect on Prisoners’ Aggression: Outcomes of Experimentally Inducing Violence Supportive Cognitions

Self-report research suggests that much violence is triggered by perceived insults and disrespect. This may be particularly true in the context of a prison or another environment of acute deprivation, whereby individuals have little other recourse to means of reputation enhancement. This paper presents the findings of two studies conducted with prisoner volunteers inside a Category C (minimum security) prison in England. In the first study, the authors randomly assigned a sample of 89 prisoners to one of two conditions: the experimental group were asked to discuss times they have been disrespected by authority figures inside and outside the prison; the control group were asked more neutral questions. Both groups then completed several measures of cognitive beliefs, distortions, and hostile attribution biases. None of the measures differed across the two groups except the measure of excuse and justification acceptance. Controlling for other factors, the experimental group endorsed these rationalisations at a significantly higher rate than the control group. This finding suggests that raising the salience of disrespect - reminding prisoners of times they have been made to feel unworthy of consideration - may raise the risk that prisoners will engage in violence by providing prisoners with justifications or excuses for actions they might not otherwise endorse. These findings received some additional validation in the second study, a qualitative analysis of offender accounts of violence and aggression within the prison. Implications for reducing violence within prisons are discussed.

Constructing probabilistic ATMS using extended incidence calculus

This paper discusses the relations between extended incidence calculus and assumption-based truth maintenance systems (ATMSs). We first prove that managing labels for statements (nodes) in an ATMS is equivalent to producing incidence sets of these statements in extended incidence calculus. We then demonstrate that the justification set for a node is functionally equivalent to the implication relation set for the same node in extended incidence calculus. As a consequence, extended incidence calculus can provide justifications for an ATMS, because implication relation sets are discovered by the system automatically. We also show that extended incidence calculus provides a theoretical basis for constructing a probabilistic ATMS by associating proper probability distributions on assumptions. In this way, we can not only produce labels for all nodes in the system, but also calculate the probability of any of such nodes in it. The nogood environments can also be obtained automatically. Therefore, extended incidence calculus and the ATMS are equivalent in carrying out inferences at both the symbolic level and the numerical level. This extends a result due to Laskey and Lehner.

An analysis of geometric uncertainty calculations for prostate radiotherapy in clinical practice.

Margins are used in radiotherapy to assist in the calculation of planning target volumes. These margins can be determined by analysing the geometric uncertainties inherent to the radiotherapy planning and delivery process. An important part of this process is the study of electronic portal images collected throughout the course of treatment. Set-up uncertainties were determined for prostate radiotherapy treatments at our previous site and the new purpose-built centre, with margins determined using a number of different methods. In addition, the potential effect of reducing the action level from 5 mm to 3 mm for changing a patient set-up, based on off-line bony anatomy-based portal image analysis, was studied. Margins generated using different methodologies were comparable. It was found that set-up errors were reduced following relocation to the new centre. Although a significant increase in the number of corrections to a patient's set-up was predicted if the action level was reduced from 5 mm to 3 mm, minimal reduction in patient set-up uncertainties would be seen as a consequence. Prescriptive geometric uncertainty analysis not only supports calculation and justification of the margins used clinically to generate planning target volumes, but may also best be used to monitor trends in clinical practice or audit changes introduced by new equipment, technology or practice. Simulations on existing data showed that a 3 mm rather than a 5 mm action level during off-line, bony anatomy-based portal imaging would have had a minimal benefit for the patients studied in this work.

The push and pull between religion and ethnicity: The case of loyalists in Northern Ireland

This paper uses a case study of a largely religiously non-practising group, working class loyalists in Northern Ireland, to explore the relationship between religion and ethnicity in divided societies. It finds that loyalists often turn to religion habitually in times of insecurity to provide justification for conflict. But religion does not just prop up deeper ethnic identities. Religion has meaning and content itself that is sometimes tension with oppositional ethnic identities and, in some cases, can transform them totally. This produces a complex set of relationships in which religion and ethnicity push and pull against one another in the lives of individuals, neither dominating fully over the other.

Zur kognitiven Konstruktion von (Un-)Gerechtigkeit militärischer Gewalt: Die moralische Beurteilung des Kosovo-Kriegs

With reference to the Kosovo war, we examined how the (un-)justness of military intervention is cognitively constructed. Four types of reinterpretation were hypothesized to relate to positive evaluation of the intervention: minimisation of negative consequences of NATO's intervention, denial of responsibility of the Western countries for the war, blame of Yugoslavia, and justification of the intervention through positive motives. As determinants of evaluation of the war, belief in a just world, militarism-pacifism, authoritarianism, and diffuse political support were taken into account. Hypotheses were tested with 165 university students using structural equation modelling. Consistent with our assumptions, the four types of reinterpretation related strongly to positive evaluation of the intervention, showing their relevance with regard to military intervention. Further, the assessed political attitudes influenced evaluation of the war while, contrary to predictions, belief in a just world did not. The causal status of the reinterpretations and the interplay of belief in a just world and political attitudes are discussed.

Mandated prevention in child welfare: Considerations from a framework shaping ethical inquiry

Summary: This article outlines a framework for approaching ethical dilemmas arising from the development, evaluation and implementation of child welfare policies. As such, it is relevant to policy-makers, social researchers and social workers. The central tenets of the framework are developed by drawing on ideas from moral philosophy and critical social theory. These ideas are presented as axioms, theorems and corollaries, a format which has been employed in the social sciences to offer a rational justification for a set of claims. • Findings: This process of reasoning leads to four principle axioms that are seen to shape the ethical scrutiny of social policy: 1) problematizing knowledge; 2) utilizing structured forms of inquiry to enhance understanding; 3) engendering enabling communication with those affected by the ethical concern; and 4) enhancing self-awareness. • Applications: The four axioms are then applied, by way of example, to the current and contentious, 'third way' policy of mandated prevention in child welfare, where the aim is to obviate deleterious outcomes in later life. It is argued that the framework can be applied beyond this specific concern to other pressing, ethical challenges in child welfare.

Intertidal molluscan and algal species richness around the UK coast

Geographically referenced databases of species records are becoming increasingly available. Doubts over the heterogeneous quality of the underlying data may restrict analyses of such collated databases. We partitioned the spatial variation in species richness of littoral algae and molluscs from the UK National Biodiversity Network database into a smoothed mesoscale component and a local component. Trend surface analysis (TSA) was used to define the mesoscale patterns of species richness, leaving a local residual component that lacked spatial autocorrelation. The analysis was based on 10 km grid squares with 115035 records of littoral algae (729 species) and 66879 records of littoral molluscs (569 species). The TSA identified variation in algal and molluscan species richness with a characteristic length scale of approximately 120 km. Locations of the most species-rich grid squares were consistent with the southern and western bias of species richness in the UK marine flora and fauna. The TSA also identified areas which showed significant changes in the spatial pattern of species richness: breakpoints, which correspond to major headlands along the south coast of England. Patterns of algal and molluscan species richness were broadly congruent. Residual variability was strongly influenced by proxies of collection effort, but local environmental variables including length of the coastline and variability in wave exposure were also important. Relative to the underlying trend, local species richness hotspots occurred on all coasts. While there is some justification for scepticism in analyses of heterogeneous datasets, our results indicate that the analysis of collated datasets can be informative.

Religion, Human Rights, Equality and the Public Sphere

This article distinguishes three different conceptions of the relationship between religion and the public sphere. The reconciliation of these different aspects of freedom of religion can be seen to give rise to considerable difficulties in practice, and the legal and political systems of several Western European countries are struggling to cope. Four recurring issues that arise in this context are identified and considered: what is a 'religion' and what are 'religious' beliefs and practices for the purposes of the protection of 'freedom of religion', together with the closely related issue of who decides these questions; what justification there is for a provision guaranteeing freedom of religion at all; which manifestations of religious association are so unacceptable as to take the association outside the protection of freedom of religion altogether; and what weight should be given to freedom of religion when this freedom stands opposed to other values. It is argued that the scope and meaning of human rights in this context is anything but settled and that this gives an opportunity to those who support a role for religion in public life to intervene.

A virtual inspection framework for precision manufacturing of aerofoil components

The finite element method plays an extremely important role in forging process design as it provides a valid means to quantify forging errors and thereby govern die shape modification to improve the dimensional accuracy of the component. However, this dependency on process simulation could raise significant problems and present a major drawback if the finite element simulation results were inaccurate. This paper presents a novel approach to assess the dimensional accuracy and shape quality of aeroengine blades formed from finite element hot-forging simulation. The proposed virtual inspection system uses conventional algorithms adopted by modern coordinate measurement processes as well as the latest free-form surface evaluation techniques to provide a robust framework for virtual forging error assessment. Established techniques for the physical registration of real components have been adapted to localise virtual models in relation to a nominal Design Coordinate System. Blades are then automatically analysed using a series of intelligent routines to generate measurement data and compute dimensional errors. The results of a comparison study indicate that the virtual inspection results and actual coordinate measurement data are highly comparable, validating the approach as an effective and accurate means to quantify forging error in a virtual environment. Consequently, this provides adequate justification for the implementation of the virtual inspection system in the virtual process design, modelling and validation of forged aeroengine blades in industry.