5.5 The Innovativity of the Open Science Design
187
As a result, the circulation of the produced knowledge (scientific data) is limited
and the receptivity for input from other laboratories is insufficient. In the project,
thanks to the creation of a collaborative open environment bearing two-way communication between computational and experimental chemistry based on a third generation science gateway, researchers will be able to use data as a common currency for
communication within the shared environment. Experimentalists will run their experiments and publish results in the open environment while Computational Chemists
will design simulations as a complement to produce new research achievements after
analysing this data. In such open environment, computational researchers, on their
side, will run simulations whose results can be further checked in experiments. The
members of the project will have access to European, national and regional data
archives, databases, data centers and data storages using either basic data transfer
protocols or advanced B2xx services.
7 The science gateway will have three layers:
community, service, and infrastructure access layer.
The community layer will offer social media type services allowing Experimental
Chemists to run experiments on remotely available research facilities. This layer
will provide to access the submission service to run simulations. It will also support
training activities and community building.
The service layer will connect researchers to the research facilities and
e-infrastructure resources using microservices managed by a service orchestrator.
The set of microservices will contain a data, information, monitoring, resource broker, submission, visualization, etc. service. The prominent innovation will be the data
service that will connect Experimental and Computational Chemists through scientific data. Experimental Chemists will use the data service to manage experimental
data while Computational Chemists will run simulations through the submission
service using the data service. The submission service will support running jobs,
pipelines and workflows.
The infrastructure access layer will have two services: computing and data
infrastructure access service. The first one will manage access to major computing resources such as cloud, cluster, grid, and supercomputer. The second one will
manage data using different types of data resources, such as data archives, databases,
data collections, data storages using EUDAT B2xx and MASi services, and major
data transfer protocols.
In chemistry, the data life cycle ranges from the upgrade of primary experimental data and fully annotated simulation to fully annotated scientific data requires
a data management approach aimed at facilitating reusability and reproducibility
using metadata. The large volume of primary data and the diversity of their formats
make it difficult to share data among researchers. Moreover, storing and sharing primary (raw) experimental data might not be meaningful because it does not contain
information about how it was obtained and processed. Adding metadata to primary
data, particularly provenance information, facilitates the sharing of scientific data.
Metadata can describe the method and the equipment used, measurement protocol
applied, conditions and parameters specified, etc. and can therefore help researchers
7 The acronym B2xx means “Business to xx” where xx is the beneficiary of the service.
187
As a result, the circulation of the produced knowledge (scientific data) is limited
and the receptivity for input from other laboratories is insufficient. In the project,
thanks to the creation of a collaborative open environment bearing two-way communication between computational and experimental chemistry based on a third generation science gateway, researchers will be able to use data as a common currency for
communication within the shared environment. Experimentalists will run their experiments and publish results in the open environment while Computational Chemists
will design simulations as a complement to produce new research achievements after
analysing this data. In such open environment, computational researchers, on their
side, will run simulations whose results can be further checked in experiments. The
members of the project will have access to European, national and regional data
archives, databases, data centers and data storages using either basic data transfer
protocols or advanced B2xx services.
7 The science gateway will have three layers:
community, service, and infrastructure access layer.
The community layer will offer social media type services allowing Experimental
Chemists to run experiments on remotely available research facilities. This layer
will provide to access the submission service to run simulations. It will also support
training activities and community building.
The service layer will connect researchers to the research facilities and
e-infrastructure resources using microservices managed by a service orchestrator.
The set of microservices will contain a data, information, monitoring, resource broker, submission, visualization, etc. service. The prominent innovation will be the data
service that will connect Experimental and Computational Chemists through scientific data. Experimental Chemists will use the data service to manage experimental
data while Computational Chemists will run simulations through the submission
service using the data service. The submission service will support running jobs,
pipelines and workflows.
The infrastructure access layer will have two services: computing and data
infrastructure access service. The first one will manage access to major computing resources such as cloud, cluster, grid, and supercomputer. The second one will
manage data using different types of data resources, such as data archives, databases,
data collections, data storages using EUDAT B2xx and MASi services, and major
data transfer protocols.
In chemistry, the data life cycle ranges from the upgrade of primary experimental data and fully annotated simulation to fully annotated scientific data requires
a data management approach aimed at facilitating reusability and reproducibility
using metadata. The large volume of primary data and the diversity of their formats
make it difficult to share data among researchers. Moreover, storing and sharing primary (raw) experimental data might not be meaningful because it does not contain
information about how it was obtained and processed. Adding metadata to primary
data, particularly provenance information, facilitates the sharing of scientific data.
Metadata can describe the method and the equipment used, measurement protocol
applied, conditions and parameters specified, etc. and can therefore help researchers
7 The acronym B2xx means “Business to xx” where xx is the beneficiary of the service.