Standard definition for data collection and mining toward a virtual chemistry of Smart Energy Carriers

Challenge: Data collection, sharing and use


  • Define specific set of prerequisites and goals for the establishment of an efficient and scalable architecture of a combustion chemistry, experimental and numerical database.
  • Identify a widely accepted, from both experimentalists and modellers, set of “model experiments” and measurables to be assumed, after a detailed side-by-side experimental and numerical validation procedure, as a representative dataset.
  • Define widely accepted criteria for objective evaluation of accuracy and reliability levels of combustion chemistry datasets.

Detailed description of the WG4 activities can be found here (extract from the Action’s Memorandum of Understanding)


Towards efficient data exchange

This task force within the Action is charged with collecting and cataloging how data is used within the combustion community, specifically those in the Action, with the goal of promoting efficient data exchange, management and usage within the community.


Advancement of the activities

The activities of WG4 have emphasised the usage and need of data exchange with the aim of advancing the state of the art by cataloging the data relative to experiment and modelling to produce a framework in which the efficient exchange of data to the general community and between collaborators can be established. Beyond collaborations presentations within the MC meetings, two specific activities have promoted this goal:

  • Workshop: On April 5-6, 2016 a workshop in Naples on ‘Data Collection and Mining toward virtual Chemistry of Smart Energy Carriers (http://www.smartcats.eu/event/wg4wg1/) was organized. This included not only presentations of results of members within the action but also had an emphasis of external experts on the management and use of data.
  • Task force: A task force (http://www.smartcats.eu/wg4/task-force/ ) has been set up to catalog respective to specific experiments and modelling techniques,the current state of the art of data, from raw to published, in terms of management, availability, quality and usage. The output of the task force is a continually updated ‘white paper’ on the types of data within the Action derived from input from respective experts within the Action.

At the 2nd general MC meeting in Lisbon, a special session and panel group discussion was arranged. Short presentations were made by experts from the Action representing users, producers and managers of data. These were followed by an open discussion on data exchange within the community. The basis of the discussion and an initial outline of philosophy and tasks related to data exchange is published on the SMARTCATS website (http://www.smartcats.eu/working-document-on-data-exchange-discussion-available/).

Within the Action software and system developments (presented and demonstrated at the MC meetings and the workshop) are already setting standards and promoting data exchange not only within the Action, but also within the combustion community. Three database systems are actively being developed by Action members: PrIMe now being ported by DLR, Germany (http://primekinetics.org/), ReSpecTh from MTA-ELTE Complex Chemical Systems Research Group, Budapest, Hungary (http://respecth.chem.elte.hu/respecth/) and ChemConnect from Blurock Consulting AB, Lund Sweden (http://www.chemicalkinetics.info). At the Politecnico di Milano, Milano, Italy ‘a fully automated system to develop, validate and evaluate combustion kinetic mechanisms’ is being developed.

Another emphasis of WG4 is the development of data analysis methodologies that rely heavily not only on published data, but data leading up to publication. Methodologies such as PCA for the development of smaller (surrogate) models, High dimensional model representation and sensitivity analysis for reduction and analysis of reaction mechanisms,  uncertainty analysis for error analysis, and control theory for the analysis of reactive systems have been highlighted in presentations and are the result of multiple cooperations, including STSMs, within the Action.

Edward Blurock

Working Group Leader

Blurock Consulting

e-mail: edward.blurock@gmail.com

Stephen Dooley

Working Group Vice-Leader

University of Limerick

e-mail:  stephen.dooley@ul.ie