Fecha
Inicio: 01/10/2015, Fin: 30/09/2016.
Objetivos
Objetivos del proyecto
Catalysis is one of the scientific areas in which Europe has a leading position. The radical change in the use of rawmaterials from oil towards gas or biomass might compromise this position. Computational techniques have been identifiedas the third pillar in catalysis research and provide a great amount of data that can speed up the generation of new catalyticsystems through rational design. Industries are now starting to focus on the large amoun...
Catalysis is one of the scientific areas in which Europe has a leading position. The radical change in the use of rawmaterials from oil towards gas or biomass might compromise this position. Computational techniques have been identifiedas the third pillar in catalysis research and provide a great amount of data that can speed up the generation of new catalyticsystems through rational design. Industries are now starting to focus on the large amount of data published in the openliterature regarding mechanistic studies so that they can accelerate their discovering of new catalysts. However, theunstructured and unlinked nature of this information hinders a fast transference of published knowledge to the chemicalindustry. Our BigData4Cat proof of concept would generate a simple, unified platform: ioChem-BD, where all the dataregarding atomistic theoretical simulations in catalysis could be stored and retrieved in a structured manner. The platformwill highlight the links, establish the relationships between data from different sources, provide error bars, and allowinferring data from missing steps in complex reaction networks. Moreover, it will provide problem-targeted structureddatabases with data-mining options. The final goal to the project is to transfer the mature computational Chemistrymethodology and data into growing research strategies through the ioChem-BD platform. The goal of the proof-of-conceptwill be to store, structure and search the Catalysis Big Data resources in a sustainable manner that can be adapted todifferent problems at academic, editorial and industrial levels.
ver más
Ambito
Comunidad autónoma: Se buscaba un proyecto en cooperación con un partner de CCAA especificas.
Este proyecto fue tramitado con éxito!.