Component Composition in Business and System Modelling

Bespoke development of large business systems can be couched in terms of the composition of components, which are, put simply, chunks of development work. Design, mapping a specification to an implementation, can also be expressed in terms of components: a refinement comprising an abstract component, a concrete component and a mapping between them. Similarly, system extension is the composition of an existing component, the legacy system, with a new component, the extension. This paper overviews work being done on a UK EPSRC funded research project formulating and formalizing techniques for describing, composing and performing integrity checks on components. Although the paper focuses on the specification and development of information systems, the techniques are equally applicable to the modeling and re-engineering of businesses, where no computer system may be involved

A component-based product line architecture for workflow management systems

This paper presents a component-based product line for workflow management systems. The process followed to design the product line was based on the Catalysis method. Extensions were made to represent variability across the process. The domain of workflow management systems has been shown to be appropriate to the application of the product line approach as there are a standard architecture and models established by a regulatory board, the Workflow Management Coalition. In addition, there is a demand for similar workflow management systems but with some different features. The product line architecture was evaluated with Rapide simulation tools. The evaluation was based on selected scenarios, thus, avoiding implementation issues. The strategy that has been used to populate the architecture and experiment with the product line is shown. In particular, the design of the workflow execution manager component is described

Supporting process reuse in PROMENADE

Process reuse (the ability to construct new processes by assembling already built ones) and process harvesting (the ability to build generic processes that may be further reused, from existing ones) are two crucial issues in process technology. Both activities involve defining a set of mechanisms, like abstraction, adaptation, composition, etc. which are appropriate to achieve their goals. In this report, we define a general framework to process reuse and harvesting that proposes a complete set of mechanisms to deal with both activities. This general framework is particularized to the context of a process modelling language to model software processes, called PROMENADE. A definition of the identified reuse and harvesting mecha-nisms is proposed in the context of PROMENADE. Finally, two process reuse case studies which composes various reuse mechanisms are presented.Postprint (published version

A design recording framework to facilitate knowledge sharing in collaborative software engineering

This paper describes an environment that allows a development team to share knowledge about software artefacts by recording decisions and rationales as well as supporting the team in formulating and maintaining design constraints. It explores the use of multi-dimensional design spaces for capturing various issues arising during development and presenting this meta-information using a network of views. It describes a framework to underlie the collaborative environment and shows the supporting architecture and its implementation. It addresses how the artefacts and their meta-information are captured in a non-invasive way and shows how an artefact repository is embedded to store and manage the artefacts

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

Molecular propensity as a driver for explorative reactivity studies

Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because several system-specific variables such as the charge and spin need to be set prior to the calculation. For a reliable exploration of reaction mechanisms, a considerable number of calculations with varying global parameters must be taken into account, or important facts about the reactivity of the system under consideration can go undetected. For example, one could miss crossings of potential energy surfaces for different spin states or might not note that a molecule is prone to oxidation. Here, we introduce the concept of molecular propensity to account for the predisposition of a molecular system to react across different electronic states in certain nuclear configurations. Within our real-time quantum chemistry framework, we developed an algorithm that allows us to be alerted to such a propensity of a system under consideration.Comment: 10 pages, 7 figure

Metal-Organic Frameworks in Germany: from Synthesis to Function

Metal-organic frameworks (MOFs) are constructed from a combination of inorganic and organic units to produce materials which display high porosity, among other unique and exciting properties. MOFs have shown promise in many wide-ranging applications, such as catalysis and gas separations. In this review, we highlight MOF research conducted by Germany-based research groups. Specifically, we feature approaches for the synthesis of new MOFs, high-throughput MOF production, advanced characterization methods and examples of advanced functions and properties

Multi-Party Coordination in the Context of MOWS

Separation of concerns has been presented as a promising tool to tackle the design of complex systems in which cross-cutting properties that do not fit into the scope of a class must be satisfied. In this paper, we show that interactions amongst a number of objects can also be described separately from functionality, which enhances reusability of functional code and interaction patterns. We present our proposal in the context of Multi-Qrganisational Web-Based Systems (MOWS) and also present a framework that provides the infrastructure needed to implement multiparty coordination as an independent aspect

Photochemical Approaches to Complex Chemotypes: Applications in Natural Product Synthesis.

The use of photochemical transformations is a powerful strategy that allows for the formation of a high degree of molecular complexity from relatively simple building blocks in a single step. A central feature of all light-promoted transformations is the involvement of electronically excited states, generated upon absorption of photons. This produces transient reactive intermediates and significantly alters the reactivity of a chemical compound. The input of energy provided by light thus offers a means to produce strained and unique target compounds that cannot be assembled using thermal protocols. This review aims at highlighting photochemical transformations as a tool for rapidly accessing structurally and stereochemically diverse scaffolds. Synthetic designs based on photochemical transformations have the potential to afford complex polycyclic carbon skeletons with impressive efficiency, which are of high value in total synthesis.R01 GM073855 - NIGMS NIH HHS; R01 GM096129 - NIGMS NIH HHS; R35 GM118173 - NIGMS NIH HH