Professor David Duce
BSc, PhD
Professor Emeritus
School of Engineering, Computing and Mathematics
Role
Now formally retired, continuing some research activities with the department and externally and contributions to professional bodies.
School or Department
Research
Historically computer graphics, formal methods in software development, and web technologies. Currently, information visualization.
Recent activities have included developing some visualizations and animations for use in teaching in liturgical studies with a collaborator at Church House, Oxford, and work on the archive of the animator, Tony Pritchett, who died in 2017. This might be loosely termed software archaeology and is joint work with retired Professor Bob Hopgood, animator Kate Sullivan and Dr Victoria Marshall at STFC Rutherford Appleton Laboratory. Work so far has uncovered the program Tony used in creating the animated short film, The Flexipede in 1967, probably the first known character computer animation telling a story worldwide, certainly in the UK. And it had a soundtrack. The animation has been recreated from this using modern web technologies.
Professor Duce also contributed to usability, visualization and interface definition aspects of the EU Horizon 2020 funded project, PEPPER, Patient Empowerment through Predictive PERsonalised decision support (http://pepper.eu.com/) for which Oxford Brookes University was the Project Coordinator. The project terminated in May 2020.
Publications
Journal articles
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O'Connor, S., Waite, M., Duce, D., O'Donnell, A., Ronquillo, C., 'Data visualization in healthcare: the Florence effect [editorial]'
Journal of Advanced Nursing 76 (7) (2020) pp.1488-1490
ISSN: 0309-2402 eISSN: 1365-2648Published here Open Access on RADAR -
Martin C, Aldea A, Duce D, Harrison R, Alshaigy B, 'The Role of Usability Engineering in the Development of an Intelligent Decision Support System'
Lecture Notes in Computer Science 11326 (2019) pp.142-161
ISSN: 0302-9743 eISSN: 0302-9743 ISBN: 9783030127381AbstractPublished here Open Access on RADARThis paper presents an overview of the usability engineering process for the development of a personalised clinical decision support system for the management of type 1 diabetes. The tool uses artificial intelligence (AI) techniques to provide insulin bolus dose advice and carbohydrate recommendations that adapt to the individual. We describe the role of human factors and user-centred design in the creation of medical systems that must adhere to international standards. We focus specifically on the formative evaluation stage of this process. The preliminary analysis of data shows promising results.
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Waite MA, Martin CE, Franklin R, Duce D, Harrison R, 'Human factors and data logging processes with the use of advanced technology for adults with type 1 diabetes (T1DM): A systematic integrative review'
Journal of Medical Internet Research 5 (1) (2017)
ISSN: 1439-4456 eISSN: 1438-8871AbstractPublished here Open Access on RADARBackground: People with T1DM are confronted with self-management tasks and for which they need to develop strategies to balance the risks of long-term complications with those of hypoglycemic events. The potential of advanced and evolving technology to address these issues involves consideration of psychological and behavioral constructs alongside evaluation of the usability of devices. Access and uptake of advanced technology is further influenced by economic factors and health care provider capacity to support such interventions. Previous reviews have either focused upon clinical outcomes or descriptively scoped the literature. In addition, some have synthesized studies on adults with those on children and young people where human factors are different. Objective: The objective of this review was to describe the relationship between
human factors and adherence with technology for data logging processes in adults with T1DM and to explore the factors which influence this association. Methods: A systematic search of the literature was undertaken in accordance with the PRISMA guidelines. Quality appraisal of each study was undertaken. Data were abstracted and categorized into the themes that underpinned the human factor constructs that were examined. Results: Eighteen studies were included in the review. Six constructs emerged from the data analysis: The relationship between adherence to data logging and measurable outcomes; Satisfaction with the transition to advanced technology for self-management; Use of advanced technology and time spent on diabetes related activities; Strategies to mediate the complexities of diabetes and the use of advanced technology; Cognition in the wild and, Meanings, views and perspectives from the users of technology. Conclusions: evidence of increased treatment satisfaction was found on transition from traditional to advanced technology use (insulin pump and continuous glucose monitoring (CGM)); the most significant contributing factor was when blood glucose (BG) levels were consistently
evidence that logging of data was positively correlated with increasing age when using an app that provided meaningful feedback (regression coefficient = 55.8 recordings/ year; P = 0.009). Furthermore, there were benefits of CGM for older people in mediating complexities and their fears of hypoglycemia with reported significant differences in well-being (P= .009). Qualitative studies within the review aimed to explore the use and uptake of technology within the context of everyday lives. There were ‘frustrations’ with CGM, continuous subcutaneous insulin infusion (CSII), calibration of devices and alarms. This created implications for “body image” and the way in which “significant others” impacted on the behavior and attitude of the individual towards technology use. There were wide variations in the normal use of and interaction with technology across a continuum of sociocultural contexts, which has implications for the way in which future technologies should be designed. Many of the quantitative studies in the review were limited by small sample sizes. This may make it difficult to generalize findings to other contexts. This is further limited by a sample that was predominantly Caucasian, well-controlled and engaged with their self-care. However, the use of critical appraisal frameworks has highlighted areas where research into human factors and data logging processes of individuals could be improved. This includes engaging people in the design of the technology especially hard-to- reach or marginalized groups.
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Sapkota K, Aldea A, Younas M, Duce DA, Banares-Alcantara R, 'Automating the Semantic Mapping between Regulatory Guidelines and Organizational Processes'
Service Oriented Computing and Applications 10 (4) (2016) pp.365-389
ISSN: 1863-2386AbstractThe mapping of regulatory guidelines with organizational processes is an important aspect of a regulatory compliance management system. Automating this mapping process can greatly improve the overall compliance process. Currently, there is research on mapping between different entities such as ontology mapping, sentence similarity, semantic similarity and regulation-requirement mapping. However, there has not been adequate research on the automation of the mapping process between regulatory guidelines and organizational processes. In this paper, we explain how Natural Language Processing and Semantic Web technologies can be applied in this area. In particular, we explain how we can take advantage of the structures of regulation-ontology and the process-ontology in order to compute the similarity between a regulatory guideline and a process. Our methodology is validated using a case study in the Pharmaceutical industry, which has shown promising results.Published here Open Access on RADAR -
Aldea A, Crook N, Duce D, Marshall P, Martin C, Sutton D, 'Reflections on the evolution of the teaching of programming to undergraduates at Oxford Brookes University'
Brookes eJournal of Learning and Teaching 7 (1) (2015)
ISSN: 1744-7747AbstractPublished hereUndergraduate computing courses inevitably include a high degree of regeneration in order to keep abreast of this rapidly changing field. Introductory programming modules in particular need to adapt to changing trends and languages. Until recently, the focus of debate within the Oxford Brookes University curriculum has therefore been on the course content, but since 2012 there has been a major change in the method of delivery through the introduction of a new apprenticeship model. This paper seeks to reflect on this, and other recent changes which have led to improved student engagement and results. The data is limited however, and so the results presented here are not conclusive.
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Abanda F, Tah J, Duce D, 'PV-TONS: a photovoltaic technology ontology system for the design of PV-systems'
Engineering Applications of Artificial Intelligence 26 (4) (2013) pp.1399-1412
ISSN: 0952-1976AbstractThe impacts of climate change, the increasing demand for energy and the diminishing fossil fuel resources have resulted in the development and use of a large number of renewable energy technologies in building development. These technologies are generating a huge amount of information which often overwhelms interested users and thus makes it difficult for them to make informed choices about their applications. The emergence of Semantic Web technologies, the next generation of Web technologies, promises to considerably improve representation, sharing and re-use of information to support decision-making. This article investigates how the emerging Semantic Web enabling technologies can be used to both represent information and knowledge about renewable energy technologies, and facilitate system decision-making in recommending appropriate choices for use in different situations. Based on a review of literature, a prototype Semantic Web system known as the photovoltaic technology ontology system (PV-TONS) for managing knowledge about PV-systems is developed to demonstrate some Semantic Web capabilities. PV-TONS includes Semantic Web Rule Language (SWRL) that provides a reasoning mechanism to facilitate system decision support. To validate PV-TONS, a green building that uses PV-systems to generate its energy was employed as a case study.Published here Open Access on RADAR -
Harrison R, Duce D, 'Usability of mobile applications: literature review and rationale for a new usability model'
Journal of Interaction Science 1 (1) (2013) pp.2-16
ISSN: 2194-0827AbstractThe usefulness of mobile devices has increased greatly in recent years allowing users to perform more tasks in amobile context. This increase in usefulness has come at the expense of the usability of these devices in somecontexts. We conducted a small review of mobile usability models and found that usability is usually measured interms of three attributes; effectiveness, efficiency and satisfaction. Other attributes, such as cognitive load, tend tobe overlooked in the usability models that are most prominent despite their likely impact on the success or failureof an application. To remedy this we introduces the PACMAD (People At the Centre of Mobile ApplicationDevelopment) usability model which was designed to address the limitations of existing usability models whenapplied to mobile devices. PACMAD brings together significant attributes from different usability models inorder to create a more comprehensive model. None of the attributes that it includes are new, but the existingprominent usability models ignore one or more of them. This could lead to an incomplete usability evaluation.We performed a literature search to compile a collection of studies that evaluate mobile applications and then evaluated the studies using our model.Published here -
Cheung FKT, Rihan J, Tah J, Duce D, Kurul E, 'Early stage multi-level cost estimation for schematic BIM models'
Automation in Construction 27 (2012) pp.67-77
ISSN: 0926-5805AbstractPrevious studies reveal the need for a tool to evaluate various aspects of building design in early design stages. This paper proposes a multi-attribute based tool to address this need. The tool allows users to evaluate the functionality, economics and performance of buildings concurrently with building design. To illustrate the mechanics of the tool, the paper details the cost estimation module that enables quick and intuitive exploration of early stage design in a popular 3D modelling environment. Measurements are automatically extracted from 3D models and profile driven estimates are revised in real-time. The data model uses a flexible unit rate system that can easily be extended to other estimate dimensions such as carbon estimates and waste estimation. The approach illustrated in this paper is applicable to 3D modelling environments that support free form geometry for massing purposes other than the one chosen for this study.Published here -
Flood D, Harrison R, Iacob C, Duce D, 'Evaluating Mobile Applications: a spreadsheet case study'
International Journal of Mobile Human Computer Interaction 4 (4) (2012) pp.37-65
ISSN: 1942-390XAbstractThe power of mobile devices has increased dramatically in the last few years. These devices are becomingmore sophisticated and allow users to accomplish a wide variety of tasks while on the move. The ease withwhich mobile apps can be created and distributed has resulted in a number of usability issues becoming moreprevalent. This paper describes the range of usability issues encountered at all stages of the mobile app lifecycle, from when users begin to search for an app to when they finally remove the app from their device.Using these results the authors developed a number of guidelines for both app developers and app platformdevelopers that will improve the overall usability of mobile apps.Published here -
Sagar M, Duce D, Younas M, 'The Oea framework for class-based object-oriented style JavaScript for web programming'
Computer Standards and Interfaces 31 (5) (2009) pp.894-905
ISSN: 0920-5489AbstractPublished hereIn this paper we reflect on the differences between prototype-based and class-based programming languages and we introduce a new approach, called the Oea framework, that will allow JavaScript developers to write programs using a class-based style, which we assert is easy to use, has a syntax style that resembles that of the Java class-based approach and has high performance and reliability. We present a survey of the most widely used class-based techniques for JavaScript describing their methods and highlighting their shortcomings and compare the new approach with this earlier work. The approach has been developed in the context of a framework for developing Web applications using Scalable Vector Graphics (SVG), JavaScript and the Resource Description Framework (RDF) which involved the construction of substantial libraries and other code using the approach.
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Duce D, 'Web 2d Graphics File Formats'
Computer Graphics Forum 21 (2002) pp.43-64
ISSN: 0167-7055AbstractThe earliest Web browsers focussed on the display of textual information. When graphics were added, essentially
only image graphics and image file formats were supported. For a significant range of applications, image graphics
has severe limitations, for example in terms of file size, download time and inability to interact with and modify
the graphics client-side. Vector graphics may be more appropriate in these cases, and this has become possible
through the introduction of the WebCGM and Scalable Vector Graphics (SVG) formats, both of which are open
standards, the former from ISO/IEC and W3C and the latter from W3C. This paper reviews the background to Web
graphics, presents the WebCGM file format, and gives a more detailed exposition of the most recent format, SVG.
The paper concludes with reflections on the current state of this area and future prospects
The earliest Web browsers focussed on the display of textual information. When graphics were added, essentially
only image graphics and image file formats were supported. For a significant range of applications, image graphics
has severe limitations, for example in terms of file size, download time and inability to interact with and modify
the graphics client-side. Vector graphics may be more appropriate in these cases, and this has become possible
through the introduction of the WebCGM and Scalable Vector Graphics (SVG) formats, both of which are open
standards, the former from ISO/IEC and W3C and the latter from W3C. This paper reviews the background to Web
graphics, presents the WebCGM file format, and gives a more detailed exposition of the most recent format, SVG.
The paper concludes with reflections on the current state of this area and future prospects.
Conference papers
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Duce, D. and Martin, C. and Russell, a. and Brown D. and Aldea, A. and Alshaigy, B. and Harrison, R. and Waite, M. and Leal, Y. and Wos, M.and Fernandez-Balsells, M. and Real, J. and Nita, L. and López, B. and Massana, J. and Avari, P. and Herrero, P. and Jugnee, N. and Oliver, N. and Reddy, M., 'Visualizing Usage Data from a Diabetes Management System'
(2020)
ISBN: 9783038681229AbstractPublished here Open Access on RADARThis article explores the role for visualization in interpreting data collected by a customised analytics framework within a healthcare technology project. It draws on the work of the EU-funded PEPPER project, which has created a personalised decision-support system for people with type 1 diabetes. Our approach was an exercise in exploratory visualization, as described by Bergeron's three category taxonomy. The charts revealed different patterns of interaction, including variability in insulin dosing schedule, and potential causes of rejected advice. These insights into user behaviour are of especial value to this field, as they may help clinicians and developers understand some of the obstacles that hinder the uptake of diabetes technology.
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Waite , M. Aldea A. Avari, P , Leal Y, Martin, C. Duce , D, Fernández-Balsells, M. Fernández-
Real J.M. , Herrero , P.,Jugnee , N, Lui, C., 1 , López, B., Massana, J. Russell, A , Reddy, M., Wos , M,
Oliver, N., 'TRUST AND CONTEXTUAL ENGAGEMENT WITH THE PEPPER SYSTEM: THE QUALITATIVE FINDINGS OF A CLINICAL FEASIBILITY STUDY'
(2020)
AbstractOpen Access on RADARBackground and aims. PEPPER (Patient Empowerment through Predictive PERsonalised decision support) is an EU-funded research project which aims to improve self-management of type 1 diabetes (T1D). The system comprises an AI insulin bolus recommender, coupled with a safety system. The aim of the qualitative arm of this clinical feasibility study was to examine the context of participants’ interaction with the PEPPER system and identify incidents where bolus recommendations were trusted and accepted.
Methods. This was a multicentre (UK and Spain) non-randomised open-labelled 6-week pilot study. Thirteen adults with T1D participated in weekly telephone interviews to explore the context of their interactions and responses to PEPPER. Data was thematically analysed through conceptual frameworks for engagement with healthcare digital behaviour change interventions.Results. Participants reported their key interactions as responding to PEPPER bolus recommendations, inputting carbohydrate values, interpreting continuous glucose monitoring (CGM) values through visualization of personal data and dealing with safety alarms. Two themes were associated with trust and engagement with the system; ‘feeling monitored’ and ‘feeling in control’. The incidents where participants trusted PEPPER also enhanced personal expertise of T1D through insights provided by the safety system such as low glucose basal insulin for pump users. Benefits were balanced against technical challenges of the system, which were used to improve the PEPPER application and enhance user experience.
Conclusion. Some participants suggested that even access to PEPPER for a temporary period could positively influence self-management strategies. Contextual interviewing is a valuable tool in mobile application development for diabetes decision support systems.
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Martin C, Aldea A, Duce D, Harrison R, Waite M, 'The Role of Usability Engineering in the Development of an Intelligent Decision Support System'
(2018)
AbstractPublished hereWe describe the role of human factors in the development of a personalised clinical decision support system for type 1 diabetes self-management. The tool uses artificial intelligence (AI) techniques to provide insulin bolus dose advice and carbohydrate recommendations that adapt to the individual.
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D. Brown, C. Martin, D. Duce, A. Aldea, R. Harrison, 'Towards a Formal Model of Type 1 Diabetes for Artificial Intelligence'
(2017)
AbstractArtificial Intelligence (AI) is potentially useful for cost effective diabetes self-management. One research priority for the development of robust and beneficial AI concerns the use of formal verification techniques to model such self-modifying systems. In the context of diabetes, formal methods may also have a role in fostering trust in the technology as well as facilitating dialogue between a multidisciplinary team to determine system requirements in a precise way. In this paper we show how the formal modelling language Event-B can be used to capture safety-critical constraints associated with AI systems for diabetes management.Published here Open Access on RADAR -
Duce DA, Hopgood FRA, 'GKS-94 to SVG: Some Reflections on the Evolution of Standards for 2D Graphic'
(2015)
ISBN: 978-3-905674-94-1AbstractPublished hereActivities to define international standards for computer graphics, in particular through ISO/IEC, started in the 1970s. The advent of the World Wide Web has brought new requirements and opportunities for standardization and now a variety of bodies including ISO/IEC and the World Wide Web Consortium (W3C) promulgate standards in this space. This paper takes a historical look at one of the early ISO/IEC standards for 2D graphics, the Graphical Kernel System (GKS) and compares key concepts and approaches in this standard (as revised in 1994) with concepts and approaches in the W3C Recommendation for Scalable Vector Graphics (SVG). The paper reflects on successes as well as lost opportunities.
The definitive version is available at http://diglib.eg.org.
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Solomon BS, Duce D, Harrison R, Boness K, 'Modeling social media collaborative work'
(12835900) (2012) pp.43-49
ISBN: 978-1-4673-1756-6AbstractThis paper proposes an approach for modeling Social Media Collaborative Work (SMCW). We consider Social Media Collaborative Work to consist of multi-stakeholder viewpoints and human activity linked together by social media. SMCW has great potential within complex multifaceted domains such as healthcare. In this paper we describe how to model SMCW in a way which shows the multi-stakeholder intentions, concerns and priorities. We are conducting empirical studies to develop our approach for modeling SMCW. In particular we are using action research with a self-help community to develop and validate our SMCW modeling approach. In our approach we make use of the soft systems methodology in combination with i* modeling and social psychology.Published here -
Sapkota K, Aldea A, Duce D, Younas M, Banares-Alcantara R, 'Semantic-ART: a framework for semantic annotation of regulatory text'
(2011)
ISBN: 1861662459Published here -
Hopgood B, Duce D, Hopgood P, 'SVG Animation in 2D and 3D: Using an XSLT path library to manage complex animations'
(2009) pp.1-
AbstractWe have used SVG to animate the Conference Logos at the Opening Session of each of the World Wide Web Conference Series since 2002 and as the basis of a number of student projects aimed at developing tools to ease the prduction of SVG animations. Our approach has been to construct a path toolkit, called path_ology, for manipulating SVG path descriptions using XSLT. The three main components of the toolkit are support for basic transformations of SVG paths, adding a third dimension to give 3D effects and finally support for animation scene development.Published here -
Linari A, Mitchell F, Duce D, Morris S, 'Typo-Squatting: The "Curse" of Popularity'
(2009)
AbstractTypo-squatting is the practice of registering a domain name with the intent to confuse it with the name of a trademark or a famous other domain name. In this paper we study typo-squatting from a statistical point of view. We introduce the concepts of syntactic and visual neighbourhoods of a domain name as the sets of all other domain names which are, respectively, syntactically or visually similar to the original domain. The results of our preliminary experiments on the ‘.co.uk’ registry show a strong correlation between the popularity of a domain name and the size of its syntactical and visual neighbourhoods. This suggests the size of the neighbourhood can be used as a reliable indicator for the likelihood of being typo-squatted. We conclude the paper with a brief discussion of the implications of our work in the field of online digital identities.Open Access on RADAR -
Mitchell F, Duce D, 'Typo-squatting: the curse of popularity'
(2009) pp.1-5
AbstractTypo-squatting is the practice of registering a domain name with the intent to confuse it with the name of a trademark or a famous other domain name. In this paper we study typo-squatting from a statistical point of view. We introduce the concepts of syntactic and visual neighbourhoods of a domain name as the sets of all other domain names which are, respectively, syntactically or visually similar to the original domain. The results of our preliminary experiments on the '.co.uk' registry show a strong correlation between the popularity of a domain name and the size of its syntactical and visual neighbourhoods. This suggests the size of the neighbourhood can be used as a reliable indicator for the likelihood of being typo-squatted. We conclude the paper with a brief discussion of the implications of our work in the field of online digital identities. -
Duce D. Hopgood R, Coyne M, Stapleton M, Mallen G, 'SVG and the preservation of vector images'
(2008) pp.--
AbstractComputer software making use of vector graphics to produce images has been present since the 1950s and vector graphics applications have been extensive. They range from computer art and computer-aided graphic design to science, computer-aided engineering and cartography. Ensuring that there can be access to vector graphics material in the future poses a series of challenges. With changes in technology, information systems lose their ability to access digital material created in earlier forms. This paper reports the results of a study into the preservation of vector images carried out by the authors under the Digital Preservation and Records Management Programme of JISC, the Joint Information Systems Committee of the UK Higher Education funding bodies. One of the key recommendations of the study was that WebCGM, SVG 1.1 and PDF/A be used as archival formats for 2D vector graphics. We explore the positive and negative aspects of SVG in this context. The study was grounded in a framework provided by the JISC-Funded InSPECT project. InSPECT is building on earlier work and, in particular, an approach to digital preservation based on the notion of significant properties. The notion owes much to work by the National Archives of Australia (NAA) and The National Archives in the UK, as well as a series of earlier JISC-funded projects. A novel aspect of our approach was to marry the notion of Significant Properties (“the characteristics of digital objects that must be preserved over time in order to ensure the continued accessibility, usability, and meaning of objectsâ€) with the levels of abstraction for computer graphics identified in the ISO/IEC Computer Graphics Reference Model. This led to a framework for identifying and recording Significant Properties of vector images. Case studies of the approach are discussed, along with a pilot tool to aid in the extraction of significant properties (with human input) from SVG documents. The study raised questions about why digital objects are being preserved, by whom, and for what purpose. We also open up these issues to wider debate.Published here -
Duce D, Younas M, 'P2p Network Protocol for Efficient Choreography of Web Services'
(2007) pp.839-846
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Duce D, 'A Component-based Middleware Framework for Configurable and Reconfigurable Grid Computing'
18 (2006) pp.865-874
Published here -
Duce D, Younas M, 'An Efficient Composition of Web Services With Active Network Support'
Expert Systems with Applications 31 (2006) pp.859-869
ISSN: 0957-4174Published here -
Duce D, 'Gridkit: Pluggable Overlay Networks for Grid Computing'
3291 (2005) pp.1463-1481
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C. Cooper, D. Duce, M. Younas, W. Li, M. Sagar, Gordon S. Blair, G. Coulson, P. Grace, 'The Open Overlays Collaborative Workspace'
(2005)
AbstractNext-generation Grid applications will operate within and across many heterogeneous network types, will employ a wide range of device types ranging from supercomputers to sensor motes; and will require many more “interaction paradigms” than merely RPC and message-passing. The Open Overlays project proposes a middleware approach to satisfy these emerging needs. In this paper we describe an application scenario, wildfire management, that encompasses these needs, and our approach to constructing a component of this scenario, a collaborative workspace tool (svgCWE). This is being constructed using Web technologies: SVG and RDF. Information in the collaborative workspace is regarded as an annotation of the workspace resource which can be described with an RDF model. The architecture of svgCWE is designed so that a variety of different kinds of RDF repository (centralized, replicated and distributed) can be used. The paper describes the first prototype of svgCWE and draws some tentative conclusions about the advantages of the approach.
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Duce D, 'Agent-oriented Formal Specification of Web Services'
3252 (2004) pp.633-641
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Duce D, 'Distributed Virtual Environments - An Active Future?'
(2002) pp.33-37
Other publications
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Brown D, Duce D, Franklin R, Harrison R, Martin C, Waite M, 'SWiFT Seeing the Wood From the Trees: helping people make sense of their health data', (2015)
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Grzegorzek M, Hardman L, Duce D, Handschuh S, Spagnuolo M, 'Introduction to the Special Issue on Semantic and Digital Media Technologies', (2010)
Published here
Professional information
Memberships of professional bodies
- Eurographics (European Association for Computer Graphics), Honorary Fellow, Gold Medal awardee and former chairman, secretary and treasurer of the Association.
- Fellow of the British Computer Society.
- Chartered Engineer (CEng) and Chartered IT Professional (CITP),
- Member of the Association of Computing Machinery (ACM), the IEEE and the Royal Society of Chemistry.