5.4 Toward an Open Molecular Science
181
ing societal of the society. This will help pooling the intellectual efforts in creating
and refining data management approaches, such as data preservation, identification,
and citation that can be used across various disciplines by surmounting the difficulties associated with the heterogeneity of the different components of the chemistry
community.
Members of the molecular science community make use, in fact, of both different
types of research facilities to run experiments and different types of e-infrastructure
resources to run simulations. They also produce different types of data in different data formats. This heterogeneity has prompted the provision of a user interface
that seamlessly hides differences in data, e-infrastructure resources, and research
facilities. This implies the design of a service orchestrator to manage a set of ad
hoc microservices and provide maintainable and sustainable services to assemble a
completely flexible and agile approach to front-end development. Researchers will
communicate through a dashboard, a web-enabled interactive front-end in the community layer social media like user interface that will offer a new means of reusing,
understanding, and further developing for scientific progress either experiments or
simulations. In the spirit of openness the dashboard will allow interaction among
researchers and simple users allowing a sharing of data at one side and of research
facilities and e-infrastructure resources at the other side. Moreover, the Data Service
will handle the whole data life cycle including creating, publishing, sharing, curating and preserving data. This will tightly bind research facilities used in experiments
and computing and data resources used to run simulations enabling so far a two-way
research cooperation between experimental and computational chemistry through
publishing and sharing within an open science approach. In other words, researchers
can run simulations to verify experimental results and design further simulations
based on these results while analyzing simulation results researchers can plan more
efficient experiments. Such two-way data exchange to follow new research challenges to create and validate improved or new materials that business, industry, and
society can use is, indeed, the real strength of an open science approach that will
enrich the chemistry community with new competences and technological solutions
addressed to societal challenges.
5.4.2 Foundations and Stakeholders for the Molecular Open
Science RI
As already mentioned the proposed open molecular science initiative to establish a
European RI are grounded on the good practices implemented by COMPCHEM VO
and the CMMST VRC while developing GEMS. They are also supported by some
computer science laboratories. Because of its positive impact on the community,
of the Cross-disciplinary fertilization with other communities, and of the proposed
standardization procedures enabling better offer of services to the wide community
and transparency of research data, the initiative of establishing an open molecular
181
ing societal of the society. This will help pooling the intellectual efforts in creating
and refining data management approaches, such as data preservation, identification,
and citation that can be used across various disciplines by surmounting the difficulties associated with the heterogeneity of the different components of the chemistry
community.
Members of the molecular science community make use, in fact, of both different
types of research facilities to run experiments and different types of e-infrastructure
resources to run simulations. They also produce different types of data in different data formats. This heterogeneity has prompted the provision of a user interface
that seamlessly hides differences in data, e-infrastructure resources, and research
facilities. This implies the design of a service orchestrator to manage a set of ad
hoc microservices and provide maintainable and sustainable services to assemble a
completely flexible and agile approach to front-end development. Researchers will
communicate through a dashboard, a web-enabled interactive front-end in the community layer social media like user interface that will offer a new means of reusing,
understanding, and further developing for scientific progress either experiments or
simulations. In the spirit of openness the dashboard will allow interaction among
researchers and simple users allowing a sharing of data at one side and of research
facilities and e-infrastructure resources at the other side. Moreover, the Data Service
will handle the whole data life cycle including creating, publishing, sharing, curating and preserving data. This will tightly bind research facilities used in experiments
and computing and data resources used to run simulations enabling so far a two-way
research cooperation between experimental and computational chemistry through
publishing and sharing within an open science approach. In other words, researchers
can run simulations to verify experimental results and design further simulations
based on these results while analyzing simulation results researchers can plan more
efficient experiments. Such two-way data exchange to follow new research challenges to create and validate improved or new materials that business, industry, and
society can use is, indeed, the real strength of an open science approach that will
enrich the chemistry community with new competences and technological solutions
addressed to societal challenges.
5.4.2 Foundations and Stakeholders for the Molecular Open
Science RI
As already mentioned the proposed open molecular science initiative to establish a
European RI are grounded on the good practices implemented by COMPCHEM VO
and the CMMST VRC while developing GEMS. They are also supported by some
computer science laboratories. Because of its positive impact on the community,
of the Cross-disciplinary fertilization with other communities, and of the proposed
standardization procedures enabling better offer of services to the wide community
and transparency of research data, the initiative of establishing an open molecular