Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform consists of two major subsystems: the database of experimental measurements and the modeling framework. A user-contributed database contains a set of tools for easy input, search and modification of thousands of records. The OCHEM database is based on the wiki principle and focuses primarily on the quality and verifiability of the data. The database is tightly integrated with the modeling framework, which supports all the steps required to create a predictive model: data search, calculation and selection of a vast variety of molecular descriptors, application of machine learning methods, validation, analysis of the model and assessment of the applicability domain. As compared to other similar systems, OCHEM is not intended to re-implement the existing tools or models but rather to invite the original authors to contribute their results, make them publicly available, share them with other users and to become members of the growing research community. Our intention is to make OCHEM a widely used platform to perform the QSPR/QSAR studies online and share it with other users on the Web. The ultimate goal of OCHEM is collecting all possible chemoinformatics tools within one simple, reliable and user-friendly resource. The OCHEM is free for web users and it is available online at http://www.ochem.eu

Final design of the generic upper port plug structure for ITER diagnostic systems

The generic upper port plug (GUPP) structure in ITER is a 6 m long metal box which deploys diagnostic components into the vacuum vessel. This structure is commonly used for all the diagnostic upper ports. The final design of the GUPP structure, which has successfully passed the final design review in 2013, is described here. The diagnostic port plug is cantilevered to the vacuum vessel with a heavy payload at the front, so called the diagnostic first wall (DFW) and the diagnostic shield module (DSM). Most of electromagnetic (EM) load (∼80%) occurs in DFW/DSM. Therefore, the mounting design to transfer the EM load from DFW/DSM to the GUPP structure is challenging, which should also comply with thermal expansion and tolerance for assembly and manufacturing. Another key design parameter to be considered is the gap between the port plug and the vacuum vessel port. The gap should be large enough to accommodate the remote handling of the heavy port plug (max. 25 t), the structural deflection due to external loads and machine assembly tolerance. At the same time, the gap should be minimized to stop the neutron streaming according to the ALARA (as low as reasonably achievable) principle. With these design constraints, the GUPP structure should also provide space for diagnostic integration as much as possible. This requirement has led to the single wall structure having the gun-drilled water channels inside the structure. Furthermore, intensive efforts have been made on the manufacturing study including material selection, manufacturing codes and French regulation related to nuclear equipment and safety. All these main design and manufacturing aspects are discussed in this paper, including requirements, interfaces, loads and structural assessment and maintenance