bluuebunny/crossref_metadata_2025 huggingface dataset:
Ab initio studies on excited state intramolecular electron transfer in 4‐amino‐N‐methylphthalimide and 3‐amino‐N‐methylphthalimide
Authors: Sen Kakali , Basu Samita , Bhattacharyya Dhananjay
Published: November 2005

The molecules 4‐amino‐N‐methylphthalimide (4AMP) and 3‐amino‐N‐methylphthalimide (3AMP) are bichromophoric compounds composed of both electron donors and acceptor groups. They undergo intramolecular electron transfer (ET), and these types of compounds are frequently used to probe microenvironments in proteins, micelles, membranes, polymer, surfaces, etc. Ab initio calculations using restricted Hartree–Fock (RHF), Møller–Plesset second‐order perturbation theory (MP2) and the multi‐configurational self‐consistent field (MCSCF) methods with the 6‐31G** basis set have been performed to characterize the intermediates of the ET process. Analysis of geometrical and electronic parameters, e.g., changes in bond lengths, angles, dihedrals, and charge density, generally used to predict the ET pathway, is not always sufficient to understand the through‐bond intramolecular charge‐transfer (ICT) process. Hence we have attempted to support the predicted ET pathway in a very unique way by analyzing normal modes of vibrations for molecules in both the ground and excited states. Our results predict a planar ICT model that exhibits a conformational change of the amino nitrogen from nearly sp3 in the ground state to approximately sp2 type in the ICT state. A through‐bond ET occurs from the amino group of both molecules to the proximal carbonyl group in 4AMP and to the distant carbonyl group in 3AMP. Besides ET, the proximal carbonyl group in 3AMP also takes part in hydrogen bonding with the same amino group especially in excited state, which may also contribute toward ET. Such a hydrogen bond, which demands a planar amino group, is not observed in ground‐state 3AMP. These results indicate that nonplanar amino group geometry in the vicinity of a conjugated system is favored, rather than the conventional planar geometry, even in the presence of a suitable hydrogen bond acceptor. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Stable hydrogen and oxygen isotope ratios of bottled waters of the world
Authors: Bowen Gabriel J. , Winter David A. , Spero Howard J. , Zierenberg Robert A. , Reeder Mathew D. , Cerling Thure E. , Ehleringer James R.
Published: November 2005

Bottled and packaged waters are an increasingly significant component of the human diet. These products are regulated at the regional, national, and international levels, and determining the authenticity of marketing and labeling claims represents a challenge to regulatory agencies. Here, we present a dataset of stable isotope ratios for bottled waters sampled worldwide, and consider potential applications of such data for regulatory, forensic and geochemical standardization applications. The hydrogen and oxygen isotope ratios of 234 samples of bottled water range from −147‰ to +15‰ and from −19.1‰ to +3.0‰, respectively. These values fall within and span most of the normal range for meteoric waters, indicating that these commercially available products represent a source of waters for use as laboratory working standards in applications requiring standardization over a large range of isotope ratios. The measured values of bottled water samples cluster along the global meteoric water line, suggesting that bottled water isotope ratios preserve information about the water sources from which they were derived. Using the dataset, we demonstrate how bottled water isotope ratios provide evidence for substantial evaporative enrichment of water sources prior to bottling and for the marketing of waters derived from mountain and lowland sources under the same name. Comparison of bottled water isotope ratios with natural environmental water isotope ratios demonstrates that on average the isotopic composition of bottled water tends to be similar to the composition of naturally available local water sources, suggesting that in many cases bottled water need not be considered as an isotopically distinct component of the human diet. Our findings suggest that stable isotope ratios of bottled water have the power to distinguish ultimate (e.g., recharge) and proximal (e.g., reservoir) sources of bottled water and constitute a potential tool for use in the regulatory monitoring of water products. Copyright © 2005 John Wiley & Sons, Ltd.
Development and validation of a capillary high‐performance liquid chromatography/electrospray tandem mass spectrometric method for the quantification of bisphenol A in air samples
Authors: Sabatini Laura , Barbieri Anna , Violante Francesco Saverio
Published: November 2005

Bisphenol A (BPA) is a toxic industrial chemical that affects the endocrine system even at low concentrations. A new method, based on capillary high‐performance liquid chromatography/electrospray ionization tandem mass spectrometry (HPLC/ESI‐MS/MS) analysis, has been developed to determine BPA in atmospheric samples. The method involves collection of air samples (typically 2 m3) on glass fiber filters, with ultrasonic extraction and sample concentration under vacuum before analysis. HPLC analysis was performed isocratically at a flow rate of 10 µL min−1 using a capillary reversed‐phase column and MS/MS analysis in negative ion multiple reaction monitoring (MRM) mode, using BPA‐d16 as internal standard. The present method provides linear response in the range 0.007–3.5 µg/filter (R2 > 0.999) and is characterized by high accuracy (mean bias 2%) and good reproducibility (mean RSD 5%). High sensitivity (LOD = 2 ng/m3 based on 2 m3 of air collected), specificity, and speed of the analysis make the present method suitable for routine determination of BPA in the atmosphere, both for ambient and personnel monitoring. Copyright © 2005 John Wiley & Sons, Ltd.
Characterization and quantification of soy isoflavone metabolites in serum of renal transplanted patients by high‐performance liquid chromatography/electrospray ionization mass spectrometry
Authors: Locati Daniela , Morandi Sheila , Cupisti Adamasco , Ghiadoni Lorenzo , Arnoldi Anna
Published: November 2005

During a dietary intervention study on 16 renal transplanted patients, in which 25 g/day of animal proteins were replaced with 25 g of soy proteins, the metabolic profile of soy isoflavones in serum was characterized. This paper describes a reliable and fast liquid chromatography/electrospray ionization mass spectrometry (LC/ESI‐MS) method, in negative ion mode, allowing the characterization and simultaneous quantification of several soy isoflavone metabolites. Six metabolites were identified and quantified: daidzein ([M–H]− at m/z 252.8), dihydrodaidzein (DHD, [M–H]− at m/z 254.8), equol ([M–H]− at m/z 240.9), O‐desmethylangolensin (O‐DMA, [M–H]− at m/z 256.8), genistein ([M–H]− at m/z 268.8), and dihydrogenistein (DHG, ([M–H+]− at m/z 270.8). Quantification was assessed using two deuterated internal standards, D3‐daidzein and D4‐genistein. This method permitted a limit of quantification (LOQ, S/N = 10) and a limit of detection (LOD, S/N = 3) of 0.05 µM and 0.005 µM for all analytes, except for genistein, where the LOQ and LOD were 0.005 µM and 0.001 µM, respectively. The linearity ranges were from 0.005 to 1.5 µM for genistein, from 0.05 to 1.5 µM for DHG, and from 0.05 to 0.7 µM for the other metabolites. The relative standard deviations (RSDs) were between 0.19% and 13.9% at the LOQ concentration for all metabolites, and between 0.6% and 4.8% at the maximum concentration. On the basis of the results obtained in the dietary intervention study, it was possible to split the patients into five groups characterized by different metabolic pathways. Copyright © 2005 John Wiley & Sons, Ltd.
Energetics and efficiencies of collision‐induced dissociation achieved during the mass acquisition scan in a quadrupole ion trap
Authors: Jackson Glen P. , Hyland Jennifer J. , Laskay Ünige A.
Published: November 2005

Using n‐butylbenzene as a test molecule, evidence is provided that fast, efficient or highly energetic collision‐induced dissociation (CID) can be achieved during the mass acquisition ramp of a commercially available quadrupole ion trap (QIT) mass spectrometer. The method of excitation is very similar to axial modulation for mass range extension except that lower amplitude waveforms are used to excite the precursor ions within the trap instead of ejecting them from the trap. ITSIM simulations verify that fast kinetic excitation followed by kinetic‐to‐internal energy transfer occurs on the rapid time‐scale required for the recapture and mass analysis of product ions during the mass acquisition ramp. CID efficiencies larger than 50% can be obtained using this new approach and ratios of Th 91/92 of n‐butylbenzene fragment ions as large as 9 are possible, albeit at significantly reduced efficiencies. These very large ratios indicate an internal energy above 7 eV for the precursor ions indicating that fragmentation of larger ions could also be possible using this new approach. The main benefits of the new method are that no extra time is required for fragmentation or cooling and that on‐resonance conditions are guaranteed because the ions' secular frequencies are swept through the fixed frequency of excitation. Also presented are the effects of experimental variables such as excitation frequency, excitation amplitude and scan rate on the CID efficiencies and energetics. Copyright © 2005 John Wiley & Sons, Ltd.
Confidence interval construction for proportion difference in small‐sample paired studies
Authors: Tang Man‐Lai , Tang Nian‐Sheng , Chan Ivan S. F.
Published: November 2005

Paired dichotomous data may arise in clinical trials such as pre‐/post‐test comparison studies and equivalence trials. Reporting parameter estimates (e.g. odds ratio, rate difference and rate ratio) along with their associated confidence interval estimates becomes a necessity in many medical journals. Various asymptotic confidence interval estimators have long been developed for differences in correlated binary proportions. Nevertheless, the performance of these asymptotic methods may have poor coverage properties in small samples. In this article, we investigate several alternative confidence interval estimators for the difference between binomial proportions based on small‐sample paired data. Specifically, we consider exact and approximate unconditional confidence intervals for rate difference via inverting a score test. The exact unconditional confidence interval guarantees the coverage probability, and it is recommended if strict control of coverage probability is required. However, the exact method tends to be overly conservative and computationally demanding. Our empirical results show that the approximate unconditional score confidence interval estimators based on inverting the score test demonstrate reasonably good coverage properties even in small‐sample designs, and yet they are relatively easy to implement computationally. We illustrate the methods using real examples from a pain management study and a cancer study. Copyright © 2005 John Wiley & Sons, Ltd.
Provably-correct hardware compilation tools based on pass separation techniques
Authors: McKeever Steve , Luk Wayne
Published: November 2005

This paper presents a framework for verifying compilation tools for parametrised hardware designs with placement information. The framework involves Pebble, a simple declarative language based on Structural VHDL which supports the use of placement information to guide circuit layout; such information often leads to efficient designs that are particularly important for hardware libraries. Relative placement information enables control of circuit layout at a higher level of abstraction than placement information in the form of explicit coordinates. An approach based on pass separation techniques is adopted for specifying and verifying two Pebble abstraction mechanisms: a flattening procedure and a relative placement method. For the flattening procedure, which takes a set of parametrised blocks and unfolds the circuit description into a netlist, we provide semantic descriptions of both the hierarchical and the flattened Pebble languages to prove its functional correctness. For the relative placement method, we specify the compilation procedure from Pebble programs with relative placement information to Pebble programs with explicit coordinate expressions, often in the form of symbolic placement constraints. This compilation procedure can be used in conjunction with partial evaluation to optimise the size and speed of parametrised circuit descriptions using relative placement, without flattening the original hierarchical descriptions. Our approach has been used for optimising a pattern matcher design, which results in a 33% reduction in resource usage. For DES encryption, our method can reduce the size of a DES design by 60%.
Special Issue: Design computing and cognition
Authors: DONG ANDY
Published: November 2005

The field of research in design computing and cognition focuses on
computational theories and systems that enact design. Design computing and
cognition produces a unifying framework to model and explain design beyond
the description of “design computing and cognition,” as in
“design computing” and “design cognition” as two
cognate disciplines. Research in design computing and cognition recognizes
not only the essential relationship between human cognitive processes as
models of computation but also how models of computation inspire
conceptual realizations of human cognition in design. The articles in this
Special Issue address the concomitant key areas of research in design
computing and cognition: computational models of design, computational
representations in design, computational design systems, and design
cognition. The computationally inspired perspectives, metaphors, models,
and theories that the papers deliver create a base for computing and
cognition to (re)shape design practice and its role in design science and
inquiry.
Word graphs in architectural design
Authors: DE VRIES BAUKE , JESSURUN JORAN , SEGERS NICOLE , ACHTEN HENRI
Published: November 2005

In computer-aided architectural design, words are an underemployed
source of information. Through a series of case studies, we deduced a
design annotation data model. All entities in this model can be captured
from the design draft, except one: the word relation. Therefore, a system
was developed that generates word graphs using single words from the draft
as input. The system searches for semantic relations between words and for
new intermediate words that can connect two existing words. The system has
filters that select only those graphs that are considered interesting by
the designers. The envisioned applications of word graphs in the context
of computer-aided architectural design are to contribute to the
architect's design and to enhance the fluency of the design. These
expectations are met, but must be considered in relation to the
architect's drafting behavior.
Chasing concepts during design: A photo shoot from the field of
architecture
Authors: HEYLIGHEN ANN , MARTIN GENEVIÈVE
Published: November 2005

This paper examines the role of design concepts in a modus operandi as
opposed to a modus operatum, which is how their generation, as it unfolds
over time, is perceived by someone involved in designing instead of with
the hindsight of being finished. To this end, the interactive activation
and competition model, commonly used to model the retrieval of information
from stored knowledge of individual exemplars, is applied in the context
of architectural design. Parsing the data of an architect's
think-aloud protocol through this model at successive points in the design
process results in a photo shoot of a design concept “under
construction.” This allows for the start of appreciating and
accounting for the highly elusive character of concepts during design.
The Role of Law in Counter-hegemonic Globalization and Global Legal Pluralism: Lessons from the Narmada Valley Struggle in India
Authors: RAJAGOPAL BALAKRISHNAN
Published: November 2005

The multiplication of legal orders is characteristic of what one could call an age of globalization and counter-hegemonic globalization. In this age, the relationship between international law and other normative orders is increasingly important. The dominant disciplinary frameworks that provide explanations of such a relationship are focused on compliance with and/or the effectiveness of international norms in domestic legal orders and are derived from international relations. In this article, I examine the limits and possibilities of such approaches through a case study of the use of law (at multiple levels) by one of India's most prominent social movements, the Narmada Bachao Andolan (Save the Narmada). The article argues that the use of law by a social movement is a concrete instance of counter-hegemonic globalization in which international law is one of many different legal orders, a situation of global legal pluralism, in which it is impossible to tell in advance which normative order will best advance cosmopolitan goals such as human rights.
Beyond Formal Obligation: The Trade Regime and the Making of Political Priorities
Authors: LANG ANDREW
Published: November 2005

The World Trade Organization is often criticized for requiring its members to adopt policies which can detrimentally affect poor and vulnerable groups. Close analysis of the relevant provisions of WTO law, however, often reveals international trade obligations to be significantly more flexible than is commonly suggested. The author argues, however, that, on its own, detailed formal analysis of trade law paints an incomplete picture. Trade law also influences political choices by framing debates about trade policy – determining the arguments which can be made, who can make them, and in what forums they can be presented. The author illustrates this argument through a focused analysis of one controversy relating to the trade regime, namely the ‘GATS and water’ debate, and in particular the question of whether the General Agreement on Trade in Services may require the ‘privatization’ of water infrastructures.
The Geometry of Transitional Justice: Choices of Institutional Design
Authors: STAHN CARSTEN
Published: November 2005

Recent years have seen a proliferation of forms of transitional justice, ranging from pure truth and reconciliation formulas to various integrated approaches, combining international or internationalized trials with alternative forms of justice. Many of these phenomena have been examined in individual case studies. However, few attempts have been made to put the various pieces of the puzzle together and to analyze the merits and pitfalls of different institutional choices of transitional justice. This essay seeks to fill this shortcoming. It looks at different institutional designs of transitional justice from a comparative and impact-based perspective. It tries to identify some of the contextual parameters which may contribute to the success or failure of specific formulas of institutional design. Moreover, this contribution seeks to establish that international and domestic models of justice are not contradictory, but interdependent forces in the process of sustainable peacemaking, in areas such as criminal trials, victim's protection and reparation. It argues that transitional justice requires pluralist and complementary approaches, combining parallel mechanisms at the domestic and the international level, in order to succeed in practice, especially after the coming into operation of the International Criminal Court.
Torture in International Human Rights and International Humanitarian Law: The Actor and the Ad Hoc Tribunals
Authors: SIVAKUMARAN SANDESH
Published: November 2005

In seeking to define torture in international humanitarian law, the ICTY and ICTR have turned to the definition of torture contained in the UN Convention against Torture for guidance. The Convention definition contains a requirement that the actor be a public official or other person acting in an official capacity. The ad hoc tribunals have put forward various views as to whether this is an element of the definition of torture in international humanitarian law. This article examines these views. Potentially more significant are the pronouncements of the tribunals on the actor element of the definition of torture in international human rights law. This article also explores these pronouncements. It compares them with the drafting history of the Convention against Torture and with the jurisprudence of the Committee against Torture, the European Court of Human Rights and the UN Human Rights Committee. It questions whether the approach of the ad hoc tribunals is part of a trend towards a wider reading of ‘the actor’ in international human rights law.
Complementarity in Practice: The International Criminal Court as Part of a System of Multi-level Global Governance in the Democratic Republic of Congo
Authors: BURKE-WHITE WILLIAM W.
Published: November 2005

This article asserts the emergence of multi-level global governance through an analysis of the relationship between the International Criminal Court and the Democratic Republic of Congo. The article suggests a far deeper set of influences than previously anticipated, presenting research on how the ICC is directly influencing Congolese domestic politics and how some actors within the Congo are seeking to manipulate the Court for their own political benefit. Further, the article considers the self-referral by the Congolese government, the early impact of complementarity, and efforts at judicial reform in the Congo. In the process the article develops a set of criteria to evaluate the ‘total or substantial collapse’ provisions of the complementarity regime.
Water Rights in the West Bank and in Gaza
Authors: SCHLÜTTER BIRGIT
Published: November 2005

With the launch of the UN International Decade for Water on 22 March 2005, awareness is raised in the international community of the growing demand and scarcity of water for people throughout the world. Water is a particularly scarce resource in both Israel and the Palestinian Territories. The use of the water resources of the West Bank and Gaza has been part and parcel of the Israeli–Palestinian peace negotiations. With the beginning of new peace negotiations under Palestinian President Mahmud Abbas, the topic of water and its allocation to Palestinians and Israelis is back on the negotiation table. The present article will point to the water crisis in Israel and the Palestinian Territories and analyse core provisions of international law which govern the use of water resources. Finally, it will outline how an allocation of water rights according to principles of international law could take place.
On the long‐term interannual variability of the east Asian winter monsoon
Authors: D'Arrigo Rosanne , Wilson Rob , Panagiotopoulos Fotis , Wu Bingyi
Published: November 2005

The East Asian Winter Monsoon (EAWM) and Siberian High (SH) are inherently related, based on prior studies of instrumental data available for recent decades (since 1958). Here we develop an extended instrumental EAWM index since 1871 that correlates significantly with the SH. These two indices show common modes of variation on the biennial (2–3 year) time scale. We also develop an index of the pressure gradient between the SH and the Aleutian Low, a gradient which critically impacts EAWM variability. This difference series, based on tree‐ring reconstructions of the SH and the North Pacific Index (NPI) over the past 400 years, shows that the weakening of this gradient in recent decades has not been unusual in a long‐term context. Correlations between the SH series and a tree‐ring reconstruction of the El Niño‐Southern Oscillation (ENSO) suggest a variable tropical‐higher latitude teleconnection.
ICESat profiles of tabular iceberg margins and iceberg breakup at low latitudes
Authors: Scambos Ted , Sergienko Olga , Sargent Aitbala , MacAyeal Douglas , Fastook Jim
Published: November 2005

ICESat elevation profiles of tabular iceberg margins and the Ronne Ice Shelf edge reveal shapes indicative of two types of bending forces. Icebergs and shelf fronts in sea‐ice‐covered areas have broad (∼1000 m wide), rounded, ∼0.6 m high ‘berms’ and outer edges that slope down several meters toward the water. Bergs in warmer water have 2 to 5m ‘ramparts’ with ∼1500 m wide edge‐parallel ‘moats’ inboard of the edge. This latter pattern was first revealed in images from International Space Station (ISS) showing edge‐parallel melt ponds on one iceberg just prior to its disintegration. Model results indicate the patterns are caused by hydrostatic and lithostatic forces acting on the ice face. ‘Berm’ profiles arise from differences between ice and water pressure along the face. ‘Rampart‐moat’ profiles result from waterline erosion, creating a submerged bench of ice that lifts the ice edge. We use the results to discuss iceberg breakup at low latitudes.
Synthetic seismograms in a spherical Earth using exact flattening transformation
Authors: Bhattacharya S. N.
Published: November 2005

In a layered spherical earth, we take inhomogeneity in each shell such that the solutions of equation of motion are obtained in terms of exponential functions. In this case, the propagator matrix becomes similar to that in a flat earth. We call such transformation as ‘exact flattening transformation’. This transformation allows us to study wave propagation using the rich algorithms of a flat earth and to achieve similar accuracy and efficiency as in a flat earth. Here we generate synthetic seismograms in a spherical earth through exact flattening transformation using the corresponding computer code of a flat layered earth. Comparison of vertical, radial and transverse components of waveforms with approximate flattening transformation has been made for epicentral distances between 20 deg and 60 deg; comparisons show that the body waves fairly agree in both transformations but disagree mainly in Rayleigh wave part; the disagreement increases with the increase of epicentral distance.
Tectonic implications of transpression and transtension: Upper Rhine Graben
Authors: Rotstein Y. , Behrmann J. H. , Lutz M. , Wirsing G. , Luz A.
Published: November 2005

Seismic reflection data from the Upper Rhine Graben (URG) show a series of synclines along the linear eastern boundary faults from north of Karlsruhe to the Jura Mountains. Similar structures do not characterize the northern segment of the graben. The synclinal shape is portrayed by inversion related to transpression on the linear boundary faults, coupled with the conserved easterly dip of the sediments farther inside the tilted hanging block. The onset of transpression preceded the known early Burdigalian unconformity but was also an early Miocene event. It suggests that the regional compression axis (σ1) in early Miocene had a trend between 315° and 0°. The continuous transtension in the northern segment suggests that at no time during the history of the URG was the regional σ1 horizontal with a NE‐SW trend. The lack of transpressional structures in the younger Plio‐Pleistocene sediments along the entire eastern boundary of the URG suggests a late change in the regional stress field. The main eastern boundary faults and synclines north and south of Baden‐Baden are all continuous and have the same trend. Kinematically, they form a single graben segment and respond to the regional stress in the same way.
Calculation of the circular dichroism spectra of carbon monoxy- and deoxy myoglobin: Interpretation of a time-resolved circular dichroism experiment
Authors: Dartigalongue Thibault , Hache François
Published: November 2005

A calculation of the circular dichroism (CD) spectra of carbon monoxy- and deoxy myoglobin is carried out in relation with a time-resolved CD experiment. The calculation is based on the polarizability theory and the parameters are adjusted to fit the experimental absorption and CD spectra. By performing the calculation for intermediate configurations of the protein, we are able to propose an explanation of the CD structure observed on a sub-100ps time scale. The role of the proximal histidine is, in particular, clearly demonstrated in the first step of the myoglobin relaxation from its liganded to it deliganded form.
Optoelectronic properties analysis of Ti-substituted GaP
Authors: Tablero C.
Published: November 2005

A study using first principles of the electronic and optical properties of materials derived from a GaP host semiconductor where one Ti atom is substituted for one of the eight P atoms is presented. This material has a metallic intermediate band sandwiched between the valence and conduction bands of the host semiconductor for 0⩽U⩽8eV where U is the Hubbard parameter. The potential of these materials is that when they are used as an absorber of photons in solar cells, the efficiency is increased significantly with respect to that of the host semiconductor. The results show that the main contribution to the intermediate band is the Ti atom and that this material can absorb photons of lower energy than that of the host semiconductor. The efficiency is increased with respect to that of the host semiconductor mainly because of the absorption from the intermediate to conduction band. As U increases, the contribution of the Ti-d orbitals to the intermediate band varies, increasing the dz2 character at the bottom of the intermediate band.
Nanoscale lateral epitaxial overgrowth of GaN on Si (111)
Authors: Zang K. Y. , Wang Y. D. , Chua S. J. , Wang L. S.
Published: November 2005

We demonstrate that GaN can selectively grow by metalorganic chemical vapor deposition into the pores and laterally over the nanoscale patterned SiO2 mask on a template of GaN∕AlN∕Si. The nanoporous SiO2 on GaN surface with pore diameter of approximately 65 nm and pore spacing of 110 nm was created by inductively coupled plasma etching using anodic aluminum oxide template as a mask. Cross-section transmission electron microscopy shows that the threading-dislocation density was largely reduced in this nanoepitaxial lateral overgrowth region. Dislocations parallel to the interface are the dominant type of dislocations in the overgrown layer of GaN. A large number of the threading dislocations were filtered by the nanoscale mask, which leads to the dramatic reduction of the threading dislocations during the growth within the nano-openings. More importantly, due to the nanoscale size of the mask area, the very fast coalescence and subsequent lateral overgrowth of GaN force the threading dislocations to bend to the basal plane within the first 50 nm of the film thickness. The structure of overgrown GaN is a truncated hexagonal pyramid which is covered with six {11¯01} side facets and (0001) top surface depending on the growth conditions.
Chemical sensors using peptide-functionalized conducting polymer nanojunction arrays
Authors: Aguilar Alvaro Díaz , Forzani Erica S. , Li Xiulan , Tao Nongjian , Nagahara Larry A. , Amlani Islamshah , Tsui Raymond
Published: November 2005

We demonstrate a heavy metal-ion sensor for drinking water analysis using a conducting polymer nanojunction array. Each nanojunction is formed by bridging a pair of nanoelectrodes separated with a small gap (<60nm) with electrodeposited peptide-modified polyanilines. The signal transduction mechanism of the sensor is based on the change in the nanojunction conductance as a result of polymer conformational changes induced by the metal-ion chelating peptide. The nanojunction sensor allows real-time detection of Cu2+ and Ni2+ at ppt range.
Seasonal production regimes off south-western Australia: influence of the Capes and Leeuwin Currents on phytoplankton dynamics
Authors: Hanson Christine E. , Pattiaratchi Charitha B. , Waite Anya M.
Published: November 2005

Temporal primary production dynamics were investigated off south-western Australia, where the summer upwelling regime of the Capes Current was compared with early winter conditions characterised by strengthened near-shore Leeuwin Current flow. Seasonal upwelling in this region sourced nitrate levels of ≥1 μm from the nutricline at the base of the Leeuwin Current’s mixed layer, with total water column production reaching a maximum of ~950 mg C m−2 day−1 in the Capes Current. Stable isotope signatures of particulate matter indicated that productivity off south-western Australia was heavily reliant on nitrate as a nitrogen source, with mean δ15N ranging from ~4 to 5 ‰ under both upwelling and non-upwelling (winter) conditions. Unexpectedly, significant nutrient enrichment within the Leeuwin Current (up to 3.1 μm nitrate) occurred during winter, likely as a result of the meandering Leeuwin Current flooding the inner shelf north of the study area and entraining relatively high-nutrient shelf waters in its southwards flow. However, early winter production under these nutrient-replete conditions (mean ± s.d. 310 ± 105 mg C m−2 day−1) was significantly lower than in summer (695 ± 140 mg C m−2 day−1) due to light limitation, both as a result of reduced surface irradiance characteristic of the winter months and significantly higher light attenuation within the water column as compared with summer conditions.
Validation of an experimental strategy for studying surface-exposed proteins involved in porcine sperm - oviduct contact interactions
Authors: Holt W. V. , Elliott R. M. A. , Fazeli A. , Satake N. , Watson P. F.
Published: November 2005

Previous experiments have shown that boar sperm survival in vitro is enhanced when co-incubated with a solubilised protein extract of porcine oviducal apical plasma membrane proteins. Here, we examine the hypothesis that the effects are mediated by direct oviduct–sperm contact and use in situ biotinylation of the oviducal epithelial surface to trace the surface-exposed biotinylated proteins through purification and solubilisation steps. We have also examined the effectiveness of mechanical scraping as a method of recovering oviducal epithelial proteins. We show that a subset of proteins originally exposed at the oviducal surface eventually bind to spermatozoa during incubation in vitro, but also show that a different protein subset is implicated if the sperm incubation is performed with proteins that had been biotinylated after (ex situ) extraction from the oviduct. Apical plasma membrane fractions biotinylated after purification contained many more biotinylated protein bands than preparations labelled before purification and multiple protein bands were eventually found to associate with spermatozoa. Although the evidence presented here supports the hypothesis that protein(s) anchored to the oviducal epithelium bind populations of spermatozoa directly and may have a role in the enhancement of sperm viability, it also shows that the choice of investigative technique exerts a major influence on experimental outcomes.
Society for Reproductive Biology Founders' Lecture 2005. Control of metabolic cooperativity between oocytes and their companion granulosa cells by mouse oocytes
Authors: Sugiura Koji , Eppig John J.
Published: November 2005

Oocytes orchestrate the rate of follicular development and expression of genes in the surrounding granulosa cells. Oocytes are deficient in their ability to carry out some metabolic processes, such as glycolysis and amino acid uptake, and depend on the cooperation of granulosa cells to carry out these processes. In this dependency, the oocyte was previously considered a passive recipient of the nutritional support from granulosa cells. However, recent studies indicate an active role for the oocyte in controlling metabolic activity in granulosa cells. The ability of oocytes to control granulosa cell metabolism is achieved, at least in part, by regulating granulosa cell expression of genes encoding proteins involved in the metabolic processes. This review summarises current knowledge of intercellular communication between oocytes and granulosa cells from the perspective of oocyte control of gene expression in granulosa cells and metabolic cooperativity between the two cell types. The oocyte probably controls metabolism in granulosa cells to provide metabolites for its own development. In addition, we hypothesise that oocytes use their ability to regulate metabolic pathways in granulosa cells to orchestrate the rate of follicular development.
Targeted down-regulation of cytochrome P450 enzymes for forage quality improvement in alfalfa (
Medicago sativa
L.)
Authors: Reddy M. S. Srinivasa , Chen Fang , Shadle Gail , Jackson Lisa , Aljoe Hugh , Dixon Richard A.
Published: November 2005

Improving the digestibility of forages provides a means to enhance animal performance and protect the environment against excessive animal waste. Increased lignin content during maturity, and corresponding changes in lignin composition, correlate with decreased digestibility of forages. These relationships have yet to be investigated in isogenic systems. By targeting three specific cytochrome P450 enzymes of the lignin pathway for antisense down-regulation, we generated transgenic alfalfa lines with a range of differences in lignin content and composition. There was a strong negative relationship between lignin content and rumen digestibility, but no relationship between lignin composition and digestibility, in these transgenic lines. Models for genetic manipulation of forage digestibility based on the changes in lignin composition that increase paper-pulping efficiency in trees are therefore invalid. Down-regulation of 4-coumarate 3-hydroxylase provided the largest improvements in digestibility yet seen in a forage crop.
Macronutrients as sources of food energy
Authors: Prentice Andrew M
Published: November 2005

This background paper considers the extent to which the development of new recommendations for dietary energy requirements needs to account for the macronutrient (fat, carbohydrate, protein and alcohol) profiles of different diets. The issues are discussed from the dual perspectives of avoiding under-nutrition and obesity. It is shown that, in practice, human metabolic processes can adapt to a wide range of fuel supply by altering fuel selection. It is concluded that, at the metabolic level, only diets with the most extreme macronutrient composition would have any consequences by exceeding the natural ability to modify fuel selection. However, diets of different macronutrient composition and energy density can have profound implications for innate appetite regulation and hence overall energy consumption.
Energy requirements of children and adolescents
Authors: Torun Benjamin
Published: November 2005

Total energy expenditure (TEE) was calculated at 1–18 years of age from measurements with doubly labelled water (DLW) in 483 boys and 646 girls, and heart rate monitoring (HRM) in 318 boys and 162 girls. Studies on obese, underweight and stunted groups were not included. TEE of populations with different lifestyles was estimated by factorial calculations in 42 studies on time allocation involving 1982 boys and 1969 girls in developed industrialised countries, and 1236 boys and 1116 girls in developing countries. Quadratic polynomial models were best to predict TEE in boys (TEE(MJ day−1) = 1.298 + 0.265 kg − 0.0011 kg2,r= 0.982, SEE = 0.518) and girls (TEE(MJ day−1) = 1.102 + 0.273 kg − 0.0019 kg2,r= 0.955, SEE = 0.650). TEE at 1–2 years was reduced by 7% based on DLW measurements and TEE estimates of infants. Energy requirements (ER) were calculated adding 8.6 kJ (2 kcal) for each gram of weight gained during growth. Compared with the 1985 FAO/WHO/UNU values1, ER were 18–20% lower from 1 to 7 years of age, 12% lower for boys and 5% lower for girls at 7–10 years, and 12% higher for either gender from 12 years onwards. Differences between industrialised and developing countries, the variance in DLW and HRM studies, and the standard error of the estimate (SEE) of the quadratic predictive equations, suggested that ER should be adjusted after 5 years of age by ±15% in populations with more or less physical activity than an average lifestyle. Physical activity recommendations must accompany dietary recommendations in order to maintain optimal health and reduce the risk of diseases associated with sedentary lifestyles.
Energy requirements during pregnancy and lactation
Authors: Butte Nancy F , King Janet C
Published: November 2005

Objective

To estimate the energy requirements of pregnant and lactating women consistent with optimal pregnancy outcome and adequate milk production.

Design

Total energy cost of pregnancy was estimated using the factorial approach from pregnancy-induced increments in basal metabolic rate measured by respiratory calorimetry or from increments in total energy expenditure measured by the doubly labelled water method, plus energy deposition attributed to protein and fat accretion during pregnancy.

Setting

Database on changes in basal metabolic rate and total energy expenditure during pregnancy, and increments in protein based on measurements of total body potassium, and fat derived from multi-compartment body composition models was compiled. Energy requirements during lactation were derived from rates of milk production, energy density of human milk, and energy mobilisation from tissues.

Subjects

Healthy pregnant and lactating women.

Results

The estimated total cost of pregnancy for women with a mean gestational weight gain of 12.0 kg, was 321 or 325 MJ, distributed as 375, 1200, 1950 kJ day-1, for the first, second and third trimesters, respectively. For exclusive breastfeeding, the energy cost of lactation was 2.62 MJ day-1based on a mean milk production of 749 g day-1, energy density of milk of 2.8 kJ g-1, and energetic efficiency of 0.80. In well-nourished women, this may be subsidised by energy mobilisation from tissues on the order of 0.72 MJ day-1, resulting in a net increment of 1.9 MJ day-1over non-pregnant, non-lactating energy requirements.

Conclusions

Recommendations for energy intake of pregnant and lactating women should be updated based on recently available data.
Energy requirements and aging
Authors: Roberts Susan B , Dallal Gerard E
Published: November 2005

Objective

To summarise the literature on energy requirements and aging.

Design

An analysis and review of published data on components of energy expenditure and total energy expenditure (TEE).

Setting

Data on basal metabolic rate (BMR) and TEE were obtained from the US Institute of Medicine of the National Academies database (all available data from studies published before 2001, collected from 20 researchers willing to provide individual subject results).

Subjects

Those individuals from the database who were 20–100 years of age.

Results

TEE and physical activity level (PAL, defined as the ratio of total to resting energy expenditure) declined progressively throughout adult life in both normal weight and overweight men and women. In normal weight individuals (defined as body mass index (BMI) 18.5–25.0 kg m-2) TEE fell by ≈150 kcal per decade, and PAL fell from an average of 1.75 in the second decade of life to 1.28 in the ninth decade. Thermic effect of feeding data from other published studies indicated no consistent change associated with aging.

Conclusions

Aging is associated with progressive declines in resting and TEE, which have implications for defining dietary energy requirements at different stages of adult life.
Dietary intake measurements
Authors: Rutishauser Ingrid HE
Published: November 2005

Objective

To provide a concise summary of field and laboratory methods for the measurement of dietary intake with particular reference to the assessment of energy and protein intake and to the pitfalls and difficulties that may be encountered in practice when implementing the methods both in the field and under laboratory conditions.
Laboratory and field measurements of body composition
Authors: Norgan NG
Published: November 2005

Objective

This background paper was prepared in response to a request to review the concepts related to measurement of body composition, to discuss laboratory and field methods of assessing body composition and to discuss the practical applications of the methods – how they might be used singly or in combination to provide data for a selected population.

Design

The common laboratory and field methods are described and discussed, with particular attention to the assumptions involved and the applicability of the methods to the different population groups. Most measurements of body composition are made in the field, at the bedside or clinic as opposed to in the laboratory. The laboratory methods have a role to play in their own right, in research into new concepts, models and methods. However, they are particularly important in establishing the accuracy of the field methods.

Setting

Field, bedside and laboratory studies.

Subjects

Children, adults, the elderly, ethnic groups.

Results

Laboratory estimates of body compositions are best performed by multi-component methods or by 2-component methods adjusted for to the populations under investigation. There is a scarcity of data for most of the populations in the world.

Conclusions

Energy requirements based on body weight are an approximation since they do not take into account differences in body composition, which will better determine the true requirements. The measurement of body composition occurs in many branches of biology and medicine. It is used in the assessment of nutritional and growth status and in disease states and their treatment. Energy stores, skeletal muscle and protein content can be determined and changes monitored. In human energetics, body composition is widely used for the standardisation of other variables, such as basal metabolic rate (BMR), in the assessments of ethnic and environmental differences and of variability and adaptation to different levels of nutrition. Choosing a method is very problematic. Users want simple, inexpensive, rapid, safe accurate methods to measure body composition but speed and simplicity come at the expense of accuracy. Recommendations are made for age, sex, and in some cases, fatness and ethnic specific methods.
Comparison of adrenal vein sampling value between aldosterone producing adrenal adenoma and non-functioning adrenal adenoma: evaluation using receiver operating characteristic analysis
Authors: Baba Y. , Hokotate H. , Nakajo M.
Published: November 2005

Purpose: To evaluate adequate criteria for adrenal vein sampling values in patients with aldosterone producing adrenal adenoma (APA), retrospectively.

Material and Methods: Between 1988 and 2002, 59 hypertensive patients (15 M and 44 F, aged 47.58±9.45 years) were referred to our hospital and diagnosed with APA based on established criteria. During the same period, 23 patients with non-functioning adrenal adenoma (11 M and 12 F aged 53.56±11.76 years) were diagnosed based on computed tomography and laboratory data.

Results: All 82 patients were enrolled in the present study. Bilateral adrenal vein sampling (AVS) for measurement of plasma aldosterone (A) and cortisol (C) was performed, and a receiver operating characteristics (ROC) analysis was conducted to establish the best criteria from the AVS-derived index in patients with APA. A (APA side)/A (contralateral side) was confirmed to provide the best diagnostic accuracy {(>2.5: right APA, sensitivity 83.3%, specificity 79.5%), (>3: left APA, sensitivity 84.2%, specificity 76.9)}. The Az values for A (APA side)/A (contralateral side) were 0.8948 and 0.9260 for right and left APA, respectively.

Conclusion: The A (APA side)/A (contralateral side) value was the best compromise for sensitivity and false-positive rate for lateralization of APA.