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Big Data for Catalysis

Objective

Catalysis is one of the scientific areas in which Europe has a leading position. The radical change in the use of raw
materials from oil towards gas or biomass might compromise this position. Computational techniques have been identified
as the third pillar in catalysis research and provide a great amount of data that can speed up the generation of new catalytic
systems through rational design. Industries are now starting to focus on the large amount of data published in the open
literature regarding mechanistic studies so that they can accelerate their discovering of new catalysts. However, the
unstructured and unlinked nature of this information hinders a fast transference of published knowledge to the chemical
industry. Our BigData4Cat proof of concept would generate a simple, unified platform: ioChem-BD, where all the data
regarding atomistic theoretical simulations in catalysis could be stored and retrieved in a structured manner. The platform
will highlight the links, establish the relationships between data from different sources, provide error bars, and allow
inferring data from missing steps in complex reaction networks. Moreover, it will provide problem-targeted structured
databases with data-mining options. The final goal to the project is to transfer the mature computational Chemistry
methodology and data into growing research strategies through the ioChem-BD platform. The goal of the proof-of-concept
will be to store, structure and search the Catalysis Big Data resources in a sustainable manner that can be adapted to
different problems at academic, editorial and industrial levels.
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Host institution

FUNDACIO PRIVADA INSTITUT CATALA D'INVESTIGACIO QUIMICA

Address

Avenida Paissos Catalans 16
43007 Tarragona

Spain

Activity type

Research Organisations

EU Contribution

€ 149 875

Beneficiaries (1)

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FUNDACIO PRIVADA INSTITUT CATALA D'INVESTIGACIO QUIMICA

Spain

EU Contribution

€ 149 875

Project information

Grant agreement ID: 680900

  • Start date

    1 October 2015

  • End date

    30 September 2016

Funded under:

H2020-EU.1.1.

  • Overall budget:

    € 149 875

  • EU contribution

    € 149 875

Hosted by:

FUNDACIO PRIVADA INSTITUT CATALA D'INVESTIGACIO QUIMICA

Spain