Creating application-specific metadata profiles while improving interoperability and consistency of research data for the engineering sciences

Due to the heterogeneity of data, methods, experiments, and research questions and the necessity to describe flexible and short-lived setups, no widely used subject-specific metadata schemata or terminologies have been established for the field of engineering (as well as for other disciplines facing similar challenges). Nevertheless, it is highly desirable to realize consistent and machine-actionable documentation of research data via structured metadata. In this article, we introduce a way to create subject specific RDF-compliant metadata profiles (in the sense of SHACL shapes) that allow precise and flexible documentation of research processes and data. We introduce a hierarchical inheritance concept for the profiles that we combine with a strategy that uses composition of relatively simple modular profiles to model complex setups. As a result, the individual profiles are highly reusable and can be applied in different contexts, which, in turn, increases the interoperability of the resulting data. We also demonstrate that it is possible to achieve a level of detail that is sufficiently specific for most applications, even when only general terms are available within existing terminologies, avoiding the need to create highly specific terminologies that would only have limited reusability

Interoperabilität von Metadaten innerhalb der NFDI: Konsortienübergreifender Metadaten-Workshop am 2./3. Juli 2020

Auf einem virtuellen Metadatenworkshop diskutierten Vertreterinnen und Vertreter von 17 verschiedenen NFDI-Konsortien Konzepte zur Interoperabilität von Metadaten in Bezug auf inhaltliche Überschneidungen, Herangehensweisen zur Metadatenmodellierung, technische Aspekte und Infrastruktur bis hin zu organisatorischen Aspekten und Zusammenarbeit. Die vertretenen Konsortien möchten auch in Zukunft eng im Bereich Metadaten zusammenarbeiten und Standards schaffen, die es Forschenden in der Zukunft möglich machen, ihre Forschungsergebnisse gleichzeitig spezifisch und interoperabel zu beschreiben. Die Dynamik der Formierung der Nationalen Forschungsdateninfrastruktur (NFDI) soll für Einigung über allgemein bedeutsame Fragen der Metadatierung genutzt werden. Zudem sollen mit Unterstützung des NFDI-Direktorats Strukturen zur gemeinsamen Standardisierungsarbeit geschaffen und international vernetzt werden

Of Stalks and Diamonds. Simulation Studies of Membrane Fusion and the Role of Fusion Peptides

Mixtures of lipids and water form lyotropic phases in which the polar and apolar moieties are separated by an interface lined with the headgroups of the lipid molecules. These phases are fluid-like in the sense that they are very flexible and that the individual lipids possess a high mobility. At the same time, however, their overall shape is relatively stable. This behavior is the basis of all cellular life and a considerable part of biology revolves around the organization of lipid aggregates into membranes surrounding cells and cellular compartments. A complex machinery of proteins and peptides is involved in controlling the fusion and fission of these membranes as well as the transport through them. This thesis presents insights obtained from computer simulations, taking a closer look at the intermediate stages of membrane fusion and the role of fusion peptides. In particular, molecular dynamics simulations of vesicle fusion are presented, giving evidence for an alternative fusion pathway. In addition, the effects of the Influenza HA fusion peptide on stalk formation and the phase diagram of representative mixtures of lipids and water are studied placing special emphasis on the curvature of the lipid/water interface. A method to analyze the morphology of molecular aggregates using morphological image analysis is presented as well. Finally, the effects of introducing bundling, i.e. relative restraints on groups of molecules, to the SPC water model has been investigated. Bundling is required for the simultaneous representation of water at the fine- and coarse-grained level in multiscale simulations.

Metadata4Ing - Ansatz zur Modellierung interoperabler Metadaten für die Ingenieurwissenschaften

The engineering sciences are characterized by a high degree of heterogeneity and close links with other scientific disciplines. So far, no metadata standards specific for engineering have achieved a sufficiently wide community acceptance. However, there are current developments of engineering-focused metadata standards among the participants of NFDI4Ing, e.g. EngMeta or D-SI, that can be used as building blocks. In addition, there are several controlled vocabularies relevant to engineering (e.g. QUDT, VIM3 international vocabulary of metrology, Allotrope Taxonomies) as well as commercial terminologies (e.g. Thesaurus Technology and Management, DKF thesaurus for automotive technology, or DIN, ISO and other norms), that need to be considered. NFDI4Ing will implement a hierarchical metadata model, where specific metadata objects (terminology-classes or schemata) are derived as “children” of more general ones. In this model, like in object-oriented programming, each child inherits all elements contained in its parent, and extends these with new elements. The design will be a multi-level hierarchy, in which the scope of the derived children gradually becomes more narrow and precise. The resulting hierarchical tree of related objects maximises their interoperability, since the objects are always downwards-compatible up to the level of their most specific common parent. To further increase interoperability, NFDI4Ing will make use of existing terminology and standards and reuse their terms as building blocks, assuring compatibility to widely used existing standards like, e.g., the DataCite MDS. Building on this approach, we will also implement a modular metadata design in which different realms of metadata (e.g. description of method, object of research and tool) are separated, resulting in metadata consisting of multiple smaller datasets governed by different standards. This drastically increases the standards’ applicability and maximises their reusability across disciplines. NFDI4Ing will provide tools and technical infrastructure to facilitate and guide development and usage of metadata build upon the concepts outlined above. This includes, among others, a generator for application-specific metadata schemata, a repository indexing and hosting the developed schemata and allowing their reuse and adaptation, and a terminology service

Metadata4Ing - Ansatz zur Modellierung interoperabler Metadaten für die Ingenieurwissenschaften

The engineering sciences are characterized by a high degree of heterogeneity and close links with other scientific disciplines. So far, no metadata standards specific for engineering have achieved a sufficiently wide community acceptance. However, there are current developments of engineering-focused metadata standards among the participants of NFDI4Ing, e.g. EngMeta or D-SI, that can be used as building blocks. In addition, there are several controlled vocabularies relevant to engineering (e.g. QUDT, VIM3 international vocabulary of metrology, Allotrope Taxonomies) as well as commercial terminologies (e.g. Thesaurus Technology and Management, DKF thesaurus for automotive technology, or DIN, ISO and other norms), that need to be considered. NFDI4Ing will implement a hierarchical metadata model, where specific metadata objects (terminology-classes or schemata) are derived as “children” of more general ones. In this model, like in object-oriented programming, each child inherits all elements contained in its parent, and extends these with new elements. The design will be a multi-level hierarchy, in which the scope of the derived children gradually becomes more narrow and precise. The resulting hierarchical tree of related objects maximises their interoperability, since the objects are always downwards-compatible up to the level of their most specific common parent. To further increase interoperability, NFDI4Ing will make use of existing terminology and standards and reuse their terms as building blocks, assuring compatibility to widely used existing standards like, e.g., the DataCite MDS. Building on this approach, we will also implement a modular metadata design in which different realms of metadata (e.g. description of method, object of research and tool) are separated, resulting in metadata consisting of multiple smaller datasets governed by different standards. This drastically increases the standards’ applicability and maximises their reusability across disciplines. NFDI4Ing will provide tools and technical infrastructure to facilitate and guide development and usage of metadata build upon the concepts outlined above. This includes, among others, a generator for application-specific metadata schemata, a repository indexing and hosting the developed schemata and allowing their reuse and adaptation, and a terminology service