2.1 Engineering Metadata
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the research process. The following entities were determined as process metadata
for computational engineering:
• processingStep serves as the highest level of the description for the provenance
of the data and describes one processing step in the research process.
• environment describes the computational environment on which the research was
conducted, e.g. the hardware and compiler.
• software describes the software environment in which the research was conducted,
e.g. the code and its version.
The following entities were determined as domain-specific metadata for computational engineering applications and were seen as common ground, stemming from
the use case of aerodynamics and thermodynamics but could also be applicable for
use cases of materials modelling and beyond:
• system This key represents the simulated target system (or the observed system)
and its characteristics, which are the metadata keys listed below.
• variable This metadata field represents the used variables and parameters, which
can be either controlled or measured variables. This is not bound to a specific
field of research but holds more generally for most applications in computational
science, as variables and parameters are the basis of every simulation.
• method This field holds the information on the simulation method, such as “simulation with umbrella sampling”.
• component This metadata key describes the names and SMILES/IUPAC codes
of the molecules and solvents used within the simulation.
• force field Describes the force field which is used for the simulation.
• boundaryCondition Describes the properties on the boundaries of two components.
• spacial resolution This key defines the spacial resolution of a simulation.
• temporal resolution This key defines the temporal resolution of a simulation, for
example, the number of timesteps, the interval and other characteristics.
It also became clear that the model will be data centric, since the research process
in computational engineering reaches a steady state when a dataset is produced by
a simulation or by post-processing of some data. However, it is crucial to document
the processing steps as well for a good provenance description. This leads to a object
model where the dataset is on top of the hierarchy and can include several processing
steps.
The complete object model of EngMeta, with all entities, their attributes and
relations, is depicted in Fig. 2.2. The four metadata categories are coloured differently.
2.1.2.2 The Metadata Model of EngMeta and its Implementation
After setting up the object model, research was conducted if there are metadata
standards that serve the purpose of describing research assets in computational engineering as defined by the object model. None was found, however it was identified
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the research process. The following entities were determined as process metadata
for computational engineering:
• processingStep serves as the highest level of the description for the provenance
of the data and describes one processing step in the research process.
• environment describes the computational environment on which the research was
conducted, e.g. the hardware and compiler.
• software describes the software environment in which the research was conducted,
e.g. the code and its version.
The following entities were determined as domain-specific metadata for computational engineering applications and were seen as common ground, stemming from
the use case of aerodynamics and thermodynamics but could also be applicable for
use cases of materials modelling and beyond:
• system This key represents the simulated target system (or the observed system)
and its characteristics, which are the metadata keys listed below.
• variable This metadata field represents the used variables and parameters, which
can be either controlled or measured variables. This is not bound to a specific
field of research but holds more generally for most applications in computational
science, as variables and parameters are the basis of every simulation.
• method This field holds the information on the simulation method, such as “simulation with umbrella sampling”.
• component This metadata key describes the names and SMILES/IUPAC codes
of the molecules and solvents used within the simulation.
• force field Describes the force field which is used for the simulation.
• boundaryCondition Describes the properties on the boundaries of two components.
• spacial resolution This key defines the spacial resolution of a simulation.
• temporal resolution This key defines the temporal resolution of a simulation, for
example, the number of timesteps, the interval and other characteristics.
It also became clear that the model will be data centric, since the research process
in computational engineering reaches a steady state when a dataset is produced by
a simulation or by post-processing of some data. However, it is crucial to document
the processing steps as well for a good provenance description. This leads to a object
model where the dataset is on top of the hierarchy and can include several processing
steps.
The complete object model of EngMeta, with all entities, their attributes and
relations, is depicted in Fig. 2.2. The four metadata categories are coloured differently.
2.1.2.2 The Metadata Model of EngMeta and its Implementation
After setting up the object model, research was conducted if there are metadata
standards that serve the purpose of describing research assets in computational engineering as defined by the object model. None was found, however it was identified