Unusual hydrate stabilization in the two-dimensional layered structure of quinacrinium bis(2-carboxy-4,5-dichlorobenzoate) tetrahydrate, a proton-transfer compound of the drug quinacrine

The crystal structure of the hydrated proton-transfer compound of the drug quinacrine [rac-N'-(6-chloro-2-methoxyacridin-9-yl)-N,N-diethylpentane-1,4-diamine] with 4,5-dichlorophthalic acid, C23H32ClN3O2+ . 2(C8H3Cl2O4-).4H2O (I), has been determined at 200 K. The four labile water molecules of solvation form discrete ...O--H...O--H... hydrogen-bonded chains parallel to the quinacrine side chain, the two N--H groups of which act as hydrogen-bond donors for two of the water acceptor molecules. The other water molecules, as well as the acridinium H atom, also form hydrogen bonds with the two anion species and extend the structure into two-dimensional sheets. Between these sheets there are also weak cation--anion and anion--anion pi-pi aromatic ring interactions. This structure represents only the third example of a simple quinacrine derivative for which structural data are available but differs from the other two in that it is unstable in the X-ray beam due to efflorescence, probably associated with the destruction of the unusual four-membered water chain structures.

Geological control of physiography in Southeast Queensland: A multi-scale analysis using GIS

The study reported here, constitutes a full review of the major geological events that have influenced the morphological development of the southeast Queensland region. Most importantly, it provides evidence that the region’s physiography continues to be geologically ‘active’ and although earthquakes are presently few and of low magnitude, many past events and tectonic regimes continue to be strongly influential over drainage, morphology and topography. Southeast Queensland is typified by highland terrain of metasedimentary and igneous rocks that are parallel and close to younger, lowland coastal terrain. The region is currently situated in a passive margin tectonic setting that is now under compressive stress, although in the past, the region was subject to alternating extensional and compressive regimes. As part of the investigation, the effects of many past geological events upon landscape morphology have been assessed at multiple scales using features such as the location and orientation of drainage channels, topography, faults, fractures, scarps, cleavage, volcanic centres and deposits, and recent earthquake activity. A number of hypotheses for local geological evolution are proposed and discussed. This study has also utilised a geographic information system (GIS) approach that successfully amalgamates the various types and scales of datasets used. A new method of stream ordination has been developed and is used to compare the orientation of channels of similar orders with rock fabric, in a topologically controlled approach that other ordering systems are unable to achieve. Stream pattern analysis has been performed and the results provide evidence that many drainage systems in southeast Queensland are controlled by known geological structures and by past geological events. The results conclude that drainage at a fine scale is controlled by cleavage, joints and faults, and at a broader scale, large river valleys, such as those of the Brisbane River and North Pine River, closely follow the location of faults. These rivers appear to have become entrenched by differential weathering along these planes of weakness. Significantly, stream pattern analysis has also identified some ‘anomalous’ drainage that suggests the orientations of these watercourses are geologically controlled, but by unknown causes. To the north of Brisbane, a ‘coastal drainage divide’ has been recognized and is described here. The divide crosses several lithological units of different age, continues parallel to the coast and prevents drainage from the highlands flowing directly to the coast for its entire length. Diversion of low order streams away from the divide may be evidence that a more recent process may be the driving force. Although there is no conclusive evidence for this at present, it is postulated that the divide may have been generated by uplift or doming associated with mid-Cenozoic volcanism or a blind thrust at depth. Also north of Brisbane, on the D’Aguilar Range, an elevated valley (the ‘Kilcoy Gap’) has been identified that may have once drained towards the coast and now displays reversed drainage that may have resulted from uplift along the coastal drainage divide and of the D’Aguilar blocks. An assessment of the distribution and intensity of recent earthquakes in the region indicates that activity may be associated with ancient faults. However, recent movement on these faults during these events would have been unlikely, given that earthquakes in the region are characteristically of low magnitude. There is, however, evidence that compressive stress is building and being released periodically and ancient faults may be a likely place for this stress to be released. The relationship between ancient fault systems and the Tweed Shield Volcano has also been discussed and it is suggested here that the volcanic activity was associated with renewed faulting on the Great Moreton Fault System during the Cenozoic. The geomorphology and drainage patterns of southeast Queensland have been compared with expected morphological characteristics found at passive and other tectonic settings, both in Australia and globally. Of note are the comparisons with the East Brazilian Highlands, the Gulf of Mexico and the Blue Ridge Escarpment, for example. In conclusion, the results of the study clearly show that, although the region is described as a passive margin, its complex, past geological history and present compressive stress regime provide a more intricate and varied landscape than would be expected along typical passive continental margins. The literature review provides background to the subject and discusses previous work and methods, whilst the findings are presented in three peer-reviewed, published papers. The methods, hypotheses, suggestions and evidence are discussed at length in the final chapter.

4-Hydroxy-4,4-diphenylbutan-2-one

The mol­ecules of the title compound, C16H16O2, display an intra­molecular O—HO hydrogen bond between the hydroxyl donor and the ketone acceptor. Inter­molecular C—Hπ inter­actions connect adjacent mol­ecules into chains that propagate parallel to the ac diagonal. The chains are arranged in sheets, and mol­ecules in adjacent sheets inter­act via inter­molecular O—HO hydrogen bonds.

Experimental investigation of a turbulent reacting plume

An experimental investigation has been made of a round, non-buoyant plume of nitric oxide, NO, in a turbulent grid flow of ozone, 03, using the Turbulent Smog Chamber at the University of Sydney. The measurements have been made at a resolution not previously reported in the literature. The reaction is conducted at non-equilibrium so there is significant interaction between turbulent mixing and chemical reaction. The plume has been characterized by a set of constant initial reactant concentration measurements consisting of radial profiles at various axial locations. Whole plume behaviour can thus be characterized and parameters are selected for a second set of fixed physical location measurements where the effects of varying the initial reactant concentrations are investigated. Careful experiment design and specially developed chemilurninescent analysers, which measure fluctuating concentrations of reactive scalars, ensure that spatial and temporal resolutions are adequate to measure the quantities of interest. Conserved scalar theory is used to define a conserved scalar from the measured reactive scalars and to define frozen, equilibrium and reaction dominated cases for the reactive scalars. Reactive scalar means and the mean reaction rate are bounded by frozen and equilibrium limits but this is not always the case for the reactant variances and covariances. The plume reactant statistics are closer to the equilibrium limit than those for the ambient reactant. The covariance term in the mean reaction rate is found to be negative and significant for all measurements made. The Toor closure was found to overestimate the mean reaction rate by 15 to 65%. Gradient model turbulent diffusivities had significant scatter and were not observed to be affected by reaction. The ratio of turbulent diffusivities for the conserved scalar mean and that for the r.m.s. was found to be approximately 1. Estimates of the ratio of the dissipation timescales of around 2 were found downstream. Estimates of the correlation coefficient between the conserved scalar and its dissipation (parallel to the mean flow) were found to be between 0.25 and the significant value of 0.5. Scalar dissipations for non-reactive and reactive scalars were found to be significantly different. Conditional statistics are found to be a useful way of investigating the reactive behaviour of the plume, effectively decoupling the interaction of chemical reaction and turbulent mixing. It is found that conditional reactive scalar means lack significant transverse dependence as has previously been found theoretically by Klimenko (1995). It is also found that conditional variance around the conditional reactive scalar means is relatively small, simplifying the closure for the conditional reaction rate. These properties are important for the Conditional Moment Closure (CMC) model for turbulent reacting flows recently proposed by Klimenko (1990) and Bilger (1993). Preliminary CMC model calculations are carried out for this flow using a simple model for the conditional scalar dissipation. Model predictions and measured conditional reactive scalar means compare favorably. The reaction dominated limit is found to indicate the maximum reactedness of a reactive scalar and is a limiting case of the CMC model. Conventional (unconditional) reactive scalar means obtained from the preliminary CMC predictions using the conserved scalar p.d.f. compare favorably with those found from experiment except where measuring position is relatively far upstream of the stoichiometric distance. Recommendations include applying a full CMC model to the flow and investigations both of the less significant terms in the conditional mean species equation and the small variation of the conditional mean with radius. Forms for the p.d.f.s, in addition to those found from experiments, could be useful for extending the CMC model to reactive flows in the atmosphere.

Do warnings deter rather than produce more sophisticated malingering?

Following Youngjohn, Lees-Haley, and Binder's (1999) comment on Johnson and Lesniak-Karpiak's (1997) study that warnings lead to more subtle malingering, researchers have sought to better understand warning effects. However, such studies have been largely atheoretical and may have confounded warning and coaching. This study examined the effect on malingering of a warning that was based on criminological-sociological concepts derived from the rational choice model of deterrence theory. A total of 78 participants were randomly assigned to a control group, an unwarned simulator group, or one of two warned simulator groups. The warning groups comprised low- and high-level conditions depending on warning intensity. Simulator participants received no coaching about how to fake tests. Outcome variables were scores derived from the Test of Memory Malingering and Wechsler Memory Scale-III. When the rate of malingering was compared across the four groups, a high-level warning effect was found such that warned participants were significantly less likely to exaggerate than unwarned simulators. In an exploratory follow-up analysis, the warned groups were divided into those who reported malingering and those who did not report malingering, and the performance of these groups was compared to that of unwarned simulators and controls. Using this approach, results showed that participants who were deterred from malingering by warning performed no worse than controls. However, on a small number of tests, self-reported malingerers in the low-level warning group appeared less impaired than unwarned simulators. This pattern was not observed in the high-level warning condition. Although cautious interpretation of findings is necessitated by the exploratory nature of some analyses, overall results suggest that using a carefully designed warning may be useful for reducing the rate of malingering. The combination of some noteworthy effect sizes, despite low power and the small size of some groups, suggests that further investigation of the effects of warnings needs to continue to determine their effect more fully.

Vibrational spectroscopic studies of wool

Fourier transfonn (FT) Raman, Raman microspectroscopy and Fourier transform infrared (FTIR) spectroscopy have been used for the structural analysis and characterisation of untreated and chemically treated wool fibres. For FT -Raman spectroscopy novel methods of sample presentation have been developed and optimised for the analysis of wool. No significant fluorescence was observed and the spectra could be obtained routinely. The stability of wool keratin to the laser source was investigated and the visual and spectroscopic signs of sample damage were established. Wool keratin was found to be extremely robust with no signs of sample degradation observed for laser powers of up to 600 m W and for exposure times of up to seven and half hours. Due to improvements in band resolution and signal-to-noise ratio, several previously unobserved spectral features have become apparent. The assignment of the Raman active vibrational modes of wool have been reviewed and updated to include these features. The infrared spectroscopic techniques of attenuated total reflectance (ATR) and photoacoustic (P A) have been used to examine shrinkproofed and mothproofed wool samples. Shrinkproofing is an oxidative chemical treatment used to selectively modifY the surface of a wool fibre. Mothproofing is a chemical treatment applied to wool for the prevention of insect attack. The ability of PAS and A TR to vary the penetration depth by varying certain instrumental parameters was used to obtain spectra of the near surface regions of these chemically treated samples. These spectra were compared with those taken with a greater penetration depth, which therefore represent more of the bulk wool sample. The PA and ATR spectra demonstrated that oxidation was restricted to the near-surface layer of wool. Extensive curve fitting of ATR spectra of untreated wool indicated that cuticle was composed of a mixed protein conformation, but was predominately that of an a.-helix. The cortex was proposed to be a mixture of both a.helical and ~-pleated sheet protein conformations. These findings were supported by PAS depth profiling results. Raman microspectroscopy was used in an extensive investigation of the molecular structure of the wool fibre. This included determining the orientation of certain functional groups within the wool fibre and the symmetry of particular vibrations. The orientation ofbonds within the wool fibre was investigated by orientating the wool fibre axis parallel and then perpendicular to the plane of polarisation of the electric vector of the incident radiation. It was experimentally determined that the majority of C=O and N-H bonds of the peptide bond of wool lie parallel to the fibre axis. Additionally, a number of the important vibrations associated with the a-helix were also found to lie parallel to the fibre axis. Further investigation into the molecular structure of wool involved determining what effect stretching the wool fibre had on bond orientation. Raman spectra of stretched and unstretched wool fibres indicated that extension altered the orientation ofthe aromatic rings, the CH2 and CH3 groups of the amino acids. Curve fitting results revealed that extension resulted in significant destruction of the a-helix structure a substantial increase in the P-pleated sheet structure. Finally, depolarisation ratios were calculated for Raman spectra. The vibrations associated with the aromatic rings of amino acids had very low ratios which indicated that the vibrations were highly symmetrical.

Hash based disk imaging using AFF4

Forensic imaging has been facing scalability challenges for some time. As disk capacity growth continues to outpace storage IO bandwidth, the demands placed on storage and time are ever increasing. Data reduction and de-duplication technologies are now commonplace in the Enterprise space, and are potentially applicable to forensic acquisition. Using the new AFF4 forensic file format we employ a hash based compression scheme to leverage an existing corpus of images, reducing both acquisition time and storage requirements. This paper additionally describes some of the recent evolution in the AFF4 file format making the efficient implementation of hash based imaging a reality.

New criteria for evaluating methods of identifying hot spots

Identification of hot spots, also known as the sites with promise, black spots, accident-prone locations, or priority investigation locations, is an important and routine activity for improving the overall safety of roadway networks. Extensive literature focuses on methods for hot spot identification (HSID). A subset of this considerable literature is dedicated to conducting performance assessments of various HSID methods. A central issue in comparing HSID methods is the development and selection of quantitative and qualitative performance measures or criteria. The authors contend that currently employed HSID assessment criteria—namely false positives and false negatives—are necessary but not sufficient, and additional criteria are needed to exploit the ordinal nature of site ranking data. With the intent to equip road safety professionals and researchers with more useful tools to compare the performances of various HSID methods and to improve the level of HSID assessments, this paper proposes four quantitative HSID evaluation tests that are, to the authors’ knowledge, new and unique. These tests evaluate different aspects of HSID method performance, including reliability of results, ranking consistency, and false identification consistency and reliability. It is intended that road safety professionals apply these different evaluation tests in addition to existing tests to compare the performances of various HSID methods, and then select the most appropriate HSID method to screen road networks to identify sites that require further analysis. This work demonstrates four new criteria using 3 years of Arizona road section accident data and four commonly applied HSID methods [accident frequency ranking, accident rate ranking, accident reduction potential, and empirical Bayes (EB)]. The EB HSID method reveals itself as the superior method in most of the evaluation tests. In contrast, identifying hot spots using accident rate rankings performs the least well among the tests. The accident frequency and accident reduction potential methods perform similarly, with slight differences explained. The authors believe that the four new evaluation tests offer insight into HSID performance heretofore unavailable to analysts and researchers.

A practical implementation of a continuous isotropic spherical omnidirectional drive

This paper presents a continuous isotropic spherical omnidirectional drive mechanism that is efficient in its mechanical simplicity and use of volume. Spherical omnidirectional mechanisms allow isotropic motion, although many are limited from achieving true isotropic motion by practical mechanical design considerations. The mechanism presented in this paper uses a single motor to drive a point on the great circle of the sphere parallel to the ground plane, and does not require a gearbox. Three mechanisms located 120 degrees apart provide a stable drive platform for a mobile robot. Results show the omnidirectional ability of the robot and demonstrate the performance of the spherical mechanism compared to a popular commercial omnidirectional wheel over edges of varying heights and gaps of varying widths.

4-Carbamoylpiperidinium phenylacetate hemihydrate

In the structure of the title compound, C6H13N2O+ C8H7O2- . 0.5H2O, the asymmetric unit comprises two isonipecotamide cations, two phenylacetate anions and a water molecule of solvation. The hydrogen-bonding environments for both sets of ion pairs are essentially identical with the piperidinium and amide 'ends' of each cation involved in lateral heteromolecular hydrogen-bonded cyclic N---H...O associations [graph set R2/2(11)] which incorporate a single carboxyl O-atom acceptor. These cyclic motifs enclose larger R5/5(21) cyclic systems forming sheet substructures which lie parallel to (101) and are linked across b by the single water molecule via water O---H...O(carboxyl) associations to give a two-dimensional duplex-sheet structure

Online urban information systems

Countless factors affect the inner workings of a city, so in an attempt to gain an understanding of place and making sound decisions, planners need to utilize decision support systems (DSS) or planning support systems (PSS). PSS were originally developed as DSS in academia for experimental purposes, but like many other technologies, they became one of the most innovative technologies in parallel to rapid developments in software engineering as well as developments and advances in networks and hardware. Particularly, in the last decade, the awareness of PSS have been dramatically heightened with the increasing demand for a better, more reliable and furthermore a transparent decision-making process (Klosterman, Siebert, Hoque, Kim, & Parveen, 2003). Urban planning as an act has quite different perspective from the PSS point of view. The unique nature of planning requires that spatial dimension must be considered within the context of PSS. Additionally, the rapid changes in socio-economic structure cannot be easily monitored or controlled without an effective PSS.

Error analysis and attitude observability of a monocular GPS/visual odometry integrated navigation filter

In this paper, we present a method for the recovery of position and absolute attitude (including pitch, roll and yaw) using a novel fusion of monocular Visual Odometry and GPS measurements in a similar manner to a classic loosely-coupled GPS/INS error state navigation filter. The proposed filter does not require additional restrictions or assumptions such as platform-specific dynamics, map-matching, feature-tracking, visual loop-closing, gravity vector or additional sensors such as an IMU or magnetic compass. An observability analysis of the proposed filter is performed, showing that the scale factor, position and attitude errors are fully observable under acceleration that is non-parallel to velocity vector in the navigation frame. The observability properties of the proposed filter are demonstrated using numerical simulations. We conclude the article with an implementation of the proposed filter using real flight data collected from a Cessna 172 equipped with a downwards-looking camera and GPS, showing the feasibility of the algorithm in real-world conditions.

Poly[tetra-mu-aqua-diaquatetrakis[mu-(E)-2-nitrocinnamato]tetrarubidium]

In the structure of the title compound [Rb4(C9H6NO4)4(H~2~O)6]n, the asymmetric unit comprises four rubidium complex cations, two of which have an RbO7 coordination polyhedron with a monocapped distorted octahedral stereochemistry and two of which have a distorted RbO6 octahedral coordination. The bonding about both the seven-coordinate centres is similar, comprising one monodentate water molecule together with three bridging water molecules and three carboxylate O-atom donors, two of which are bridging. The environments about the six-coordinate cations are also similar, comprising a monodentate nitro O-atom donor, a bridging water molecule and four bridging carboxylate O-atom donors [overall Rb-O range, 2.849(2)-3.190(2)A]. The coordination leads to a two-dimensional polymeric structure extending parallel to (001), which is stabilized by interlayer water O-H...O hydrogen-bonding associations to water, carboxyl and nitro O-atom acceptors, together with weak inter-ring pi--pi interactions [minimum ring centroid separation = 3.5319(19)A].

4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide-4-nitrobenzoic acid

In the asymmetric unit of the title co-crystal, C12H14N4O2S . C7H5NO4 there are two independent but conformationally similar heterodimers, which are formed through intermolecular N-H...O(carboxy) and carboxyl O-H...N hydrogen-bond pairs, giving a cyclic motif [graph set R2/2(8)]. The dihedral angles between the rings in the sulfonamide molecules are 78.77(8) and 82.33(9)deg. while the dihedral angles between the ring and the CO2H group in the acids are 2.19(9) and 7.02(10)deg. A two-dimensional structure parallel to the ab plane is generated from the heterodimer units through hydrogen-bonding associations between NH2 and sulfone groups. Between neighbouring two-dimensional arrays there are two types of aromatic pi-pi stacking interactions involving either one of the pyrimidine rings and a 4-nitrobenzoic acid molecule [minimum ring centroid separation = 3.5886(9)A] or two acid molecules [minimum ring centroid separation = 3.7236(10)A].

Integrated vision-based attitude estimation

For many years, computer vision has lured researchers with promises of a low-cost, passive, lightweight and information-rich sensor suitable for navigation purposes. The prime difficulty in vision-based navigation is that the navigation solution will continually drift with time unless external information is available, whether it be cues from the appearance of the scene, a map of features (whether built online or known a priori), or from an externally-referenced sensor. It is not merely position that is of interest in the navigation problem. Attitude (i.e. the angular orientation of a body with respect to a reference frame) is integral to a visionbased navigation solution and is often of interest in its own right (e.g. flight control). This thesis examines vision-based attitude estimation in an aerospace environment, and two methods are proposed for constraining drift in the attitude solution; one through a novel integration of optical flow and the detection of the sky horizon, and the other through a loosely-coupled integration of Visual Odometry and GPS position measurements. In the first method, roll angle, pitch angle and the three aircraft body rates are recovered though a novel method of tracking the horizon over time and integrating the horizonderived attitude information with optical flow. An image processing front-end is used to select several candidate lines in a image that may or may not correspond to the true horizon, and the optical flow is calculated for each candidate line. Using an Extended Kalman Filter (EKF), the previously estimated aircraft state is propagated using a motion model and a candidate horizon line is associated using a statistical test based on the optical flow measurements and location of the horizon in the image. Once associated, the selected horizon line, along with the associated optical flow, is used as a measurement to the EKF. To evaluate the accuracy of the algorithm, two flights were conducted, one using a highly dynamic Uninhabited Airborne Vehicle (UAV) in clear flight conditions and the other in a human-piloted Cessna 172 in conditions where the horizon was partially obscured by terrain, haze and smoke. The UAV flight resulted in pitch and roll error standard deviations of 0.42° and 0.71° respectively when compared with a truth attitude source. The Cessna 172 flight resulted in pitch and roll error standard deviations of 1.79° and 1.75° respectively. In the second method for estimating attitude, a novel integrated GPS/Visual Odometry (GPS/VO) navigation filter is proposed, using a structure similar to a classic looselycoupled GPS/INS error-state navigation filter. Under such an arrangement, the error dynamics of the system are derived and a Kalman Filter is developed for estimating the errors in position and attitude. Through similar analysis to the GPS/INS problem, it is shown that the proposed filter is capable of recovering the complete attitude (i.e. pitch, roll and yaw) of the platform when subjected to acceleration not parallel to velocity for both the monocular and stereo variants of the filter. Furthermore, it is shown that under general straight line motion (e.g. constant velocity), only the component of attitude in the direction of motion is unobservable. Numerical simulations are performed to demonstrate the observability properties of the GPS/VO filter in both the monocular and stereo camera configurations. Furthermore, the proposed filter is tested on imagery collected using a Cessna 172 to demonstrate the observability properties on real-world data. The proposed GPS/VO filter does not require additional restrictions or assumptions such as platform-specific dynamics, map-matching, feature-tracking, visual loop-closing, gravity vector or additional sensors such as an IMU or magnetic compass. Since no platformspecific dynamics are required, the proposed filter is not limited to the aerospace domain and has the potential to be deployed in other platforms such as ground robots or mobile phones.