The WeNMR (http://www.wenmr.eu) project is an EU-funded international effort to streamline and automate structure determination from Nuclear Magnetic Resonance (NMR) data. Conventionally calculation of structure requires the use of various softwares, considerable user expertise and ample computational resources. To facilitate the use of NMR spectroscopy in life sciences the eNMR/WeNMR consortium has set out to provide protocolized services through easy-to-use web interfaces, while still retaining sufficient flexibility to handle more specific requests. Thus far, a

CurrentGrid technologies offer unlimited computational power and storage capacity for scientific research and business activities in heterogeneous areas over the world.Thanks to the Grid, different Virtual Organizations can operate together in order to achieve common goals. However, concrete use cases demand a more close interaction between various types of instruments accessible from the Grid, and the classical Grid infrastructure, typically composed of Computing and Storage Elements. We cope with this open problem by proposing and realizing the first release of the Instrument Element, i.e., a new Grid component that provides the computational/data Grid with an abstraction of real instruments, and Grid users with a more interactive interface to control them. In this paper we discuss in detail the proposed software architecture for this new component, then we report some performance results concerning its first prototype, and finally we present a pair of concrete use cases, which the Instrument Element has been successfully integrated with.

Job execution and management is one of the most important functionality provided by every modern Grid systems. In this paper we describe how the problem of job management has been addressed in the gLite middleware by means of the CREAM and CEMonitor services. CREAM (Computing Resource Execution and Management) provides a job execution and management capability for Grids, while CEMonitor is a general-purpose asynchronous event notification framework. Both components expose a Web Service interface allowing conforming clients to submit, manage and monitor computational jobs to a Local Resource Management System.

Current grid technologies offer unlimited computational power and storage capacity for scientific research and business activities in heterogeneous areas all over the world. Thanks to the grid, different virtual organisations can operate together in order to achieve common goals. However, concrete use cases demand a closer interaction between various types of instruments accessible from the grid on the one hand and the classical grid infrastructure, typically composed of Computing and Storage Elements, on the other. We cope with this open problem by proposing and realising the first release of the Instrument Element (IE), a new grid component that provides the computational/data grid with an abstraction of real instruments, and grid users with a more interactive interface to control them. In this paper we discuss in detail the implemented software architecture for this new component and we present concrete use cases where the IE has been successfully integrated.