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5 Complex Reactive Applications: A Forward Look to Open Science
in evaluating the experiment itself and in deciding about further usage of data. The
same approach must be followed with simulated data. Similarly to experimental
data, significant efforts have been spent to describe computing resources needed,
implementation methods used and scientific analysis applied in simulations.
There are a few approaches that support the transparent storage and sharing of
scientific simulation data. Markup languages like CML or its derivate MSML offer
ontologies for the hierarchical representation of simulation protocols as workflows
including relevant input and output data, as well as the analysis. QC-ML and consequently Q5Cost follow a similar tree representation overall focusing more on quantum chemical simulation data. The proposal will build on the experience with MSML
and Q5Cost to create a uniform standardized representation of the whole data life
cycle ranging from initial experimental data to the analysis of simulation data by feeding the metadata to B2FIND and making it available beyond the closer computational
chemistry community. By representation through an XML-based markup language,
individual tasks along such community workflows are decoupled from actual implementations, e.g., specific software packages while maintaining the actual purpose
of the respective task. For example, the geometry optimization of a given molecule can be accomplished with numerous tools, while the final confirmation should
be sufficiently comparable among all implementations. A meta description of such
tasks supports the reproducibility and sustainability of scientific protocols in the best
possible way.
The discussed researchers’ access procedures will allow wider, simplified, and
more efficient access to European, national and regional facilities and resources to
conduct their research irrespective of the location where they are. This RI will be
an open architecture that will serve as transparent basis for future scientific developments inside and outside chemistry. This open architecture will enable connecting
further research facilities and resources to extend the outreach outside the project
consortium by allowing access to researchers not involved in the project. To further improve research a uniform and standardized data management to handle data
ranging from experimental to simulation data will be provided. Moreover, the consistent annotation with provenance and metadata information ensures reusability and
reproducibility of scientific results, improving trust into their reliability. This data
management solution will allow sharing of information and knowledge between
the chemistry and other communities such as Climate and Energy community and
between academia and industry.
5.5.2 Multidisciplinarity, Societal Challenges, Impact
and Dissemination
Important indicators of openness of a project are multidisciplinarity and societal
challenges. As to multidisciplinarity, an important theme is the Energy and Climate (with items like energy efficiency and low-carbon energy, which are directly
5 Complex Reactive Applications: A Forward Look to Open Science
in evaluating the experiment itself and in deciding about further usage of data. The
same approach must be followed with simulated data. Similarly to experimental
data, significant efforts have been spent to describe computing resources needed,
implementation methods used and scientific analysis applied in simulations.
There are a few approaches that support the transparent storage and sharing of
scientific simulation data. Markup languages like CML or its derivate MSML offer
ontologies for the hierarchical representation of simulation protocols as workflows
including relevant input and output data, as well as the analysis. QC-ML and consequently Q5Cost follow a similar tree representation overall focusing more on quantum chemical simulation data. The proposal will build on the experience with MSML
and Q5Cost to create a uniform standardized representation of the whole data life
cycle ranging from initial experimental data to the analysis of simulation data by feeding the metadata to B2FIND and making it available beyond the closer computational
chemistry community. By representation through an XML-based markup language,
individual tasks along such community workflows are decoupled from actual implementations, e.g., specific software packages while maintaining the actual purpose
of the respective task. For example, the geometry optimization of a given molecule can be accomplished with numerous tools, while the final confirmation should
be sufficiently comparable among all implementations. A meta description of such
tasks supports the reproducibility and sustainability of scientific protocols in the best
possible way.
The discussed researchers’ access procedures will allow wider, simplified, and
more efficient access to European, national and regional facilities and resources to
conduct their research irrespective of the location where they are. This RI will be
an open architecture that will serve as transparent basis for future scientific developments inside and outside chemistry. This open architecture will enable connecting
further research facilities and resources to extend the outreach outside the project
consortium by allowing access to researchers not involved in the project. To further improve research a uniform and standardized data management to handle data
ranging from experimental to simulation data will be provided. Moreover, the consistent annotation with provenance and metadata information ensures reusability and
reproducibility of scientific results, improving trust into their reliability. This data
management solution will allow sharing of information and knowledge between
the chemistry and other communities such as Climate and Energy community and
between academia and industry.
5.5.2 Multidisciplinarity, Societal Challenges, Impact
and Dissemination
Important indicators of openness of a project are multidisciplinarity and societal
challenges. As to multidisciplinarity, an important theme is the Energy and Climate (with items like energy efficiency and low-carbon energy, which are directly