28
2 Research Data Infrastructures and Engineering Metadata
the FAIR principles by a domain-specific repository for molecular materials research,
digitalization of lab books and metadata standards.
MoMaF relies on preliminary work that was conducted in the Chemotion project,
16
whose aim was to build a data infrastructure for synthetic and analytic chemistry [21,
22]. The core of Chemotion is a repository that allows to collect, reuse and publish
data. It is complemented with discipline-specific data processing tools and it incorporates DOI generation and supports publishing, such as support for peer-reviewing
submissions and comparing submissions with the PubChem database. The repository architecture consists of a private workspace and a publication area. Electronic
laboratory notebooks play a crucial role here and can be imported into the private
workspace. Research data
17 can, after adding metadata and a reviewing process, later
be staged from the private workspace to the publication area, where they are provided with a DOI and made Open Data. Also, within this approach, we can see how
a repository on the object layer is complemented with additional tools in the service
layer, such as data processing tools or electronic laboratory notebooks.
The work and the results from the MoMaF SDC will later be used in the National
Research Data Infrastructure (NFDI) for Chemistry [23] as one of the NFDI projects
in Germany. Another project within the NFDI, which also will have an impact for
materials modelling, is NFDI for Catalysis.
18
References
1. B. Schembera, D. Iglezakis, EngMeta: metadata for computational engineering. IJMSO 14(1),
26–38 (2020)
2. A.J.G. Hey, A.E. Trefethen, The data deluge: an e-science perspective, in Grid Computing:
Making the Global Infrastructure a Reality, ed. by F. Berman, G.C. Fox, A.J.G. Hey (Wiley,
2003), pp. 809–824
3. P.N. Edwards, M.S. Mayernik, A.L. Batcheller, G.C. Bowker, C.L. Borgman, Science friction:
data, metadata, and collaboration. Soc. Stud. Sci. 41(5), 667–690 (2011). https://doi.org/10.
1177/0306312711413314
4. J. Greenberg, Metadata and the world wide web. Encycl. Libr. Inf. Sci. 3, 1876–1888 (2003)
5. S. Staab, Wissensmanagement mit Ontologien und Metadaten. Inform-Spektr 25(3), 194–209
(2002)
6. M.D. Wilkinson, M. Dumontier, J. Aalbersberg, G. Appleton, MA, et al., The FAIR guiding
principles for scientific data management and stewardship. Sci. Data 3, 160018 (2016)
7. EU, Turning FAIR into Reality (2018), https://ec.europa.eu/info/sites/info/files/turning_fair_
into_reality_1.pdf, https://doi.org/10.2777/1524. Accessed 28 Apr 2019
8. B. Schembera, Forschungsdatenmanagement im Kontext dunkler Daten in den Simulationswissenschaften. Dissertation, Universität Stuttgart (2019). https://doi.org/10.18419/opus-11028
9. B. Schembera, J.M. Durán, Dark data as the new challenge for big data science and the introduction of the scientific data officer. Philos. Technol. 33, 93–115 (2020)
16 https://chemotion.net/.
17 Chemotion has two structuring elements, which are samples (batches of a molecules) and reactions
leading to the principle that information is kept along with and can be linked to the chemical process.
18 http://gecats.org/NFDI4Cat.html.
2 Research Data Infrastructures and Engineering Metadata
the FAIR principles by a domain-specific repository for molecular materials research,
digitalization of lab books and metadata standards.
MoMaF relies on preliminary work that was conducted in the Chemotion project,
16
whose aim was to build a data infrastructure for synthetic and analytic chemistry [21,
22]. The core of Chemotion is a repository that allows to collect, reuse and publish
data. It is complemented with discipline-specific data processing tools and it incorporates DOI generation and supports publishing, such as support for peer-reviewing
submissions and comparing submissions with the PubChem database. The repository architecture consists of a private workspace and a publication area. Electronic
laboratory notebooks play a crucial role here and can be imported into the private
workspace. Research data
17 can, after adding metadata and a reviewing process, later
be staged from the private workspace to the publication area, where they are provided with a DOI and made Open Data. Also, within this approach, we can see how
a repository on the object layer is complemented with additional tools in the service
layer, such as data processing tools or electronic laboratory notebooks.
The work and the results from the MoMaF SDC will later be used in the National
Research Data Infrastructure (NFDI) for Chemistry [23] as one of the NFDI projects
in Germany. Another project within the NFDI, which also will have an impact for
materials modelling, is NFDI for Catalysis.
18
References
1. B. Schembera, D. Iglezakis, EngMeta: metadata for computational engineering. IJMSO 14(1),
26–38 (2020)
2. A.J.G. Hey, A.E. Trefethen, The data deluge: an e-science perspective, in Grid Computing:
Making the Global Infrastructure a Reality, ed. by F. Berman, G.C. Fox, A.J.G. Hey (Wiley,
2003), pp. 809–824
3. P.N. Edwards, M.S. Mayernik, A.L. Batcheller, G.C. Bowker, C.L. Borgman, Science friction:
data, metadata, and collaboration. Soc. Stud. Sci. 41(5), 667–690 (2011). https://doi.org/10.
1177/0306312711413314
4. J. Greenberg, Metadata and the world wide web. Encycl. Libr. Inf. Sci. 3, 1876–1888 (2003)
5. S. Staab, Wissensmanagement mit Ontologien und Metadaten. Inform-Spektr 25(3), 194–209
(2002)
6. M.D. Wilkinson, M. Dumontier, J. Aalbersberg, G. Appleton, MA, et al., The FAIR guiding
principles for scientific data management and stewardship. Sci. Data 3, 160018 (2016)
7. EU, Turning FAIR into Reality (2018), https://ec.europa.eu/info/sites/info/files/turning_fair_
into_reality_1.pdf, https://doi.org/10.2777/1524. Accessed 28 Apr 2019
8. B. Schembera, Forschungsdatenmanagement im Kontext dunkler Daten in den Simulationswissenschaften. Dissertation, Universität Stuttgart (2019). https://doi.org/10.18419/opus-11028
9. B. Schembera, J.M. Durán, Dark data as the new challenge for big data science and the introduction of the scientific data officer. Philos. Technol. 33, 93–115 (2020)
16 https://chemotion.net/.
17 Chemotion has two structuring elements, which are samples (batches of a molecules) and reactions
leading to the principle that information is kept along with and can be linked to the chemical process.
18 http://gecats.org/NFDI4Cat.html.