Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

The hunt for submarines in classical art: mappings between scientific invention and artistic interpretation

This is a report to the AHRC's ICT in Arts and Humanities Research Programme. This report stems from a project which aimed to produce a series of mappings between advanced imaging information and communications technologies (ICT) and needs within visual arts research. A secondary aim was to demonstrate the feasibility of a structured approach to establishing such mappings. The project was carried out over 2006, from January to December, by the visual arts centre of the Arts and Humanities Data Service (AHDS Visual Arts).1 It was funded by the Arts and Humanities Research Council (AHRC) as one of the Strategy Projects run under the aegis of its ICT in Arts and Humanities Research programme. The programme, which runs from October 2003 until September 2008, aims ‘to develop, promote and monitor the AHRC’s ICT strategy, and to build capacity nation-wide in the use of ICT for arts and humanities research’.2 As part of this, the Strategy Projects were intended to contribute to the programme in two ways: knowledge-gathering projects would inform the programme’s Fundamental Strategic Review of ICT, conducted for the AHRC in the second half of 2006, focusing ‘on critical strategic issues such as e-science and peer-review of digital resources’. Resource-development projects would ‘build tools and resources of broad relevance across the range of the AHRC’s academic subject disciplines’.3 This project fell into the knowledge-gathering strand. The project ran under the leadership of Dr Mike Pringle, Director, AHDS Visual Arts, and the day-to-day management of Polly Christie, Projects Manager, AHDS Visual Arts. The research was carried out by Dr Rupert Shepherd

An aesthetics of touch: investigating the language of design relating to form

How well can designers communicate qualities of touch? This paper presents evidence that they have some capability to do so, much of which appears to have been learned, but at present make limited use of such language. Interviews with graduate designer-makers suggest that they are aware of and value the importance of touch and materiality in their work, but lack a vocabulary to fully relate to their detailed explanations of other aspects such as their intent or selection of materials. We believe that more attention should be paid to the verbal dialogue that happens in the design process, particularly as other researchers show that even making-based learning also has a strong verbal element to it. However, verbal language alone does not appear to be adequate for a comprehensive language of touch. Graduate designers-makers’ descriptive practices combined non-verbal manipulation within verbal accounts. We thus argue that haptic vocabularies do not simply describe material qualities, but rather are situated competences that physically demonstrate the presence of haptic qualities. Such competencies are more important than groups of verbal vocabularies in isolation. Design support for developing and extending haptic competences must take this wide range of considerations into account to comprehensively improve designers’ capabilities

Designing multi-sensory displays for abstract data

The rapid increase in available information has lead to many attempts to automatically locate patterns in large, abstract, multi-attributed information spaces. These techniques are often called data mining and have met with varying degrees of success. An alternative approach to automatic pattern detection is to keep the user in the exploration loop by developing displays for perceptual data mining. This approach allows a domain expert to search the data for useful relationships and can be effective when automated rules are hard to define. However, designing models of the abstract data and defining appropriate displays are critical tasks in building a useful system. Designing displays of abstract data is especially difficult when multi-sensory interaction is considered. New technology, such as Virtual Environments, enables such multi-sensory interaction. For example, interfaces can be designed that immerse the user in a 3D space and provide visual, auditory and haptic (tactile) feedback. It has been a goal of Virtual Environments to use multi-sensory interaction in an attempt to increase the human-to-computer bandwidth. This approach may assist the user to understand large information spaces and find patterns in them. However, while the motivation is simple enough, actually designing appropriate mappings between the abstract information and the human sensory channels is quite difficult. Designing intuitive multi-sensory displays of abstract data is complex and needs to carefully consider human perceptual capabilities, yet we interact with the real world everyday in a multi-sensory way. Metaphors can describe mappings between the natural world and an abstract information space. This thesis develops a division of the multi-sensory design space called the MS-Taxonomy. The MS-Taxonomy provides a concept map of the design space based on temporal, spatial and direct metaphors. The detailed concepts within the taxonomy allow for discussion of low level design issues. Furthermore the concepts abstract to higher levels, allowing general design issues to be compared and discussed across the different senses. The MS-Taxonomy provides a categorisation of multi-sensory design options. However, to design effective multi-sensory displays requires more than a thorough understanding of design options. It is also useful to have guidelines to follow, and a process to describe the design steps. This thesis uses the structure of the MS-Taxonomy to develop the MS-Guidelines and the MS-Process. The MS-Guidelines capture design recommendations and the problems associated with different design choices. The MS-Process integrates the MS-Guidelines into a methodology for developing and evaluating multi-sensory displays. A detailed case study is used to validate the MS-Taxonomy, the MS-Guidelines and the MS-Process. The case study explores the design of multi-sensory displays within a domain where users wish to explore abstract data for patterns. This area is called Technical Analysis and involves the interpretation of patterns in stock market data. Following the MS-Process and using the MS-Guidelines some new multi-sensory displays are designed for pattern detection in stock market data. The outcome from the case study includes some novel haptic-visual and auditory-visual designs that are prototyped and evaluated

Enhancing the E-Commerce Experience through Haptic Feedback Interaction

The sense of touch is important in our everyday lives and its absence makes it difficult to explore and manipulate everyday objects. Existing online shopping practice lacks the opportunity for physical evaluation, that people often use and value when making product choices. However, with recent advances in haptic research and technology, it is possible to simulate various physical properties such as heaviness, softness, deformation, and temperature. The research described here investigates the use of haptic feedback interaction to enhance e-commerce product evaluation, particularly haptic weight and texture evaluation. While other properties are equally important, besides being fundamental to the shopping experience of many online products, weight and texture can be simulated using cost-effective devices. Two initial psychophysical experiments were conducted using free motion haptic exploration in order to more closely resemble conventional shopping. One experiment was to measure weight force thresholds and another to measure texture force thresholds. The measurements can provide better understanding of haptic device limitation for online shopping in terms of the availability of different stimuli to represent physical products. The outcomes of the initial psychophysical experimental studies were then used to produce various absolute stimuli that were used in a comparative experimental study to evaluate user experience of haptic product evaluation. Although free haptic exploration was exercised on both psychophysical experiments, results were relatively consistent with previous work on haptic discrimination. The threshold for weight force discrimination represented as downward forces was 10 percent. The threshold for texture force discrimination represented as friction forces was 14.1 percent, when using dynamic coefficient of friction at any level of static coefficient of friction. On the other hand, the comparative experimental study to evaluate user experience of haptic product information indicated that haptic product evaluation does not change user performance significantly. However, although there was an increase in the time taken to complete the task, the number of button click actions tended to decrease. The results showed that haptic product evaluation could significantly increase the confidence of shopping decision. Nevertheless, the availability of haptic product evaluation does not necessarily impose different product choices but it complements other selection criteria such as price and appearance. The research findings from this work are a first step towards exploring haptic-based environments in e-commerce environments. The findings not only lay the foundation for designing online haptic shopping but also provide empirical support to research in this direction