The workshop has been centered on the topics of Workgroup 4 of the Action:
Chemical data mining and their organization in easily accesible repositories represents a key point in realizing reliable and effective chemical data libraries to be used to simulate new fuels reactive behaviour.
This topic is transversal to the other Action Workgroup since experimental and modeling activities may find a natural common point in the development of data infrastructures and the definition of shared architectures and open access protocols. These structures may represent a formidable tool in the dissemination of well assessed knowledge and effective modeling tools.
The workshop was organized in three parts.
In the afternoon of April 5 Action participants presented 13 contributions on the topic “Smart Energy Carriers: Modeling, Data and Data analysis”. The presentation stimulated a fruitful discussion among the participants (about 70 people).
In the morning of the second day six invited lectures were given on “Databases, Software and Infrastructure” examples with a special focus on the European Union initiatives. These lectures were preceded by a lecture from Phil Westmoreland where a broad perspective on the Initiative of US government and of the Combustion Institute in this field were presented in a historical perspective. Participants to this session were more about 80.
Finally, in the afternoon there was a practical presentation of features and potentialities of four initiatives in the field of Chemistry databases (ReSpecTh, PRIME, CURVE MATCHING and ChemConnect).
Department of Chemical and Biomolecular Engineering, NCSU
“US government, Combustion Institute, and related initiatives for data collection and analytics”
Richard Kidd (remote talk)
Publisher, Royal Society of Chemistry UK
“Chemical information and data initiatives”
DataCite, Communications Director
“DataCite: Best Practices on Persistent Identifiers for Research Data”
Claudio Cacciari, Giovanni Morelli
CINECA – ITALY
“How manage Data into the Collaborative Data Infrastructure: a general overview of EUDAT services”
CNR – ISTI PISA – KDDLab
“The SoBigData Infrastructure”
Università degli Studi di Perugia, Dipartimento di Chimica, Biologia e Biotecnologie
“The SUMO-CHEM H2020 proposal, its structure and an example of Smart Energy Carriers”