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5 Complex Reactive Applications: A Forward Look to Open Science
(9) Encourage OSDC users and community of users to develop and support their
own tools and applications.
The Open Science Data Cloud (OSDC) currently serves multiple disciplines that
use big data, including the earth sciences, biological sciences, social sciences, and
digital humanities.
The goal of SUMO-CHEM is to ground the proposed molecular ODSC on a collaborative endeavor between Theorists and Experimentalists in order to ensure not
only the exploitation of molecular science but also a significant leap forward in its
foundations and ability to interpret natural phenomena. In the molecular ODSC curation, preservation and access to the data will be arranged for its whole life cycle (from
creating, publishing, accessing, curating and, preserving) using metadata, ontologies, and provenance. Data resources to be used in experiments and simulations will
include European, national and regional ones. The data range from experimental
measurements recorded in the own lab, over large infrastructure facilities to specific
analysis and simulation applications. All these resources, usually stored in local structures using nonstandard formats, are proposed for standardization using metadata in
order to facilitate the researchers work, to improve interoperability and to enhance
resilience. A uniform, open metadata format accompanied by robust ontologies, is
necessary both for primary experimental data to annotated simulation outcomes.
Metadata annotation employing a standardized markup format and corresponding
ontologies is needed to handle the multitude of data and formats. It will be hosted in
a distributed infrastructure that will also store the data and make it available persistently to the community through the usage of standard services. In order to improve
reproducibility and reusability, the data will be curated by the related use-case that
will make it available for the scientific community together with the protocols used
for its generation.
5.4.4 Molecular Open Science Use-Cases
The typical sectors of activities and subcommunities of the molecular science community chosen by the SUMO-CHEM open science RI project are as follows:
use-case 1: Chemical dynamics and energetics. This use-case will utilize beamlines of the Synchrotron and Free-Electron Laser light sources to investigate molecular systems interacting with radiation in a wide range of energies, photon field
strengths, and temporal regimes. These experiments will allow researchers to investigate specific properties of matter under selected conditions. Such experiments generate a large volume of data, with computational chemistry being indispensable for the
analysis. Ab initio simulation software packages such as ADF, DALTON, MCDTH,
NWCHEM, VENUS, etc., running on high-performance computing resources will
be used.
use-case 2: Functional and structural properties of matter. This use-case will
use femtosecond and nanosecond pulsed lasers in combination with pump-probe
and laser spectroscopy, time-of-flight mass spectrometry and ion and photoelectron
5 Complex Reactive Applications: A Forward Look to Open Science
(9) Encourage OSDC users and community of users to develop and support their
own tools and applications.
The Open Science Data Cloud (OSDC) currently serves multiple disciplines that
use big data, including the earth sciences, biological sciences, social sciences, and
digital humanities.
The goal of SUMO-CHEM is to ground the proposed molecular ODSC on a collaborative endeavor between Theorists and Experimentalists in order to ensure not
only the exploitation of molecular science but also a significant leap forward in its
foundations and ability to interpret natural phenomena. In the molecular ODSC curation, preservation and access to the data will be arranged for its whole life cycle (from
creating, publishing, accessing, curating and, preserving) using metadata, ontologies, and provenance. Data resources to be used in experiments and simulations will
include European, national and regional ones. The data range from experimental
measurements recorded in the own lab, over large infrastructure facilities to specific
analysis and simulation applications. All these resources, usually stored in local structures using nonstandard formats, are proposed for standardization using metadata in
order to facilitate the researchers work, to improve interoperability and to enhance
resilience. A uniform, open metadata format accompanied by robust ontologies, is
necessary both for primary experimental data to annotated simulation outcomes.
Metadata annotation employing a standardized markup format and corresponding
ontologies is needed to handle the multitude of data and formats. It will be hosted in
a distributed infrastructure that will also store the data and make it available persistently to the community through the usage of standard services. In order to improve
reproducibility and reusability, the data will be curated by the related use-case that
will make it available for the scientific community together with the protocols used
for its generation.
5.4.4 Molecular Open Science Use-Cases
The typical sectors of activities and subcommunities of the molecular science community chosen by the SUMO-CHEM open science RI project are as follows:
use-case 1: Chemical dynamics and energetics. This use-case will utilize beamlines of the Synchrotron and Free-Electron Laser light sources to investigate molecular systems interacting with radiation in a wide range of energies, photon field
strengths, and temporal regimes. These experiments will allow researchers to investigate specific properties of matter under selected conditions. Such experiments generate a large volume of data, with computational chemistry being indispensable for the
analysis. Ab initio simulation software packages such as ADF, DALTON, MCDTH,
NWCHEM, VENUS, etc., running on high-performance computing resources will
be used.
use-case 2: Functional and structural properties of matter. This use-case will
use femtosecond and nanosecond pulsed lasers in combination with pump-probe
and laser spectroscopy, time-of-flight mass spectrometry and ion and photoelectron