A place for everything: traceable science using metadata from syntheses and characterisation
- In our laboratory, we rely heavily on automation for synthesis and measurement. Done right, automation can deliver reliable quantities of excruciatingly detailed data, produced in a reproducible and traceable way. This data then needs sorting and organising, and a good structure of metadata is a good start to long-lasting data.
This metadata collection is an essential part of our “holistic experimentation”-approach. In this approach, we try to ensure that all aspects of the experimental chain are performed to a high standard, so that experimental integrity is maintained. In other words: as a failure in one of the components of the chain can make an entire experiment worthless, we must ensure each component is done (and documented) well.
In this talk, we show how we 1) synthesise well-documented sample series, 2) apply a complete end-to-end X-ray scattering characterisation methodology to those samples, and 3) can link the data from the synthesis to the structural detailsIn our laboratory, we rely heavily on automation for synthesis and measurement. Done right, automation can deliver reliable quantities of excruciatingly detailed data, produced in a reproducible and traceable way. This data then needs sorting and organising, and a good structure of metadata is a good start to long-lasting data.
This metadata collection is an essential part of our “holistic experimentation”-approach. In this approach, we try to ensure that all aspects of the experimental chain are performed to a high standard, so that experimental integrity is maintained. In other words: as a failure in one of the components of the chain can make an entire experiment worthless, we must ensure each component is done (and documented) well.
In this talk, we show how we 1) synthesise well-documented sample series, 2) apply a complete end-to-end X-ray scattering characterisation methodology to those samples, and 3) can link the data from the synthesis to the structural details obtained from the scattering experiments in a visual dashboard. Furthermore, we will show examples on how data can be organised in hierarchical structures in HDF5-based datafiles, and how this helps move towards more trustworthy, traceable science.
About the speaker: Brian Pauw is a full-stack X-ray scattering expert with over 15 years of experience in materials science. After earning a Ph.D. in Chemical Engineering from the Technical University of Denmark in 2009, Brian advanced scattering techniques at Japan’s National Institute for Materials Science before joining BAM (Federal Institute for Materials Research and Testing) in Germany as a permanent researcher.
At BAM, Brian focuses on small-angle scattering of polymers, metals, catalysts, and more – developing precise methodologies for data collection, correction, and analysis. They also lead efforts in laboratory automation, including robotic systems for reproducible sample preparation, aiming to enhance the efficiency and reliability of experimental workflows.…


| Autor*innen: | Brian Richard PauwORCiD |
|---|---|
| Koautor*innen: | G. J. Smales, Anja Hörmann, Ingo BreßlerORCiD, T. Snow, A. Smith, K. Jansse |
| Dokumenttyp: | Vortrag |
| Veröffentlichungsform: | Präsentation |
| Sprache: | Englisch |
| Jahr der Erstveröffentlichung: | 2025 |
| Organisationseinheit der BAM: | 6 Materialchemie |
| 6 Materialchemie / 6.5 Synthese und Streuverfahren nanostrukturierter Materialien | |
| DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Angewandte Physik |
| Freie Schlagwörter: | Data provenance; Holistic science; Lab automation; Metadata; Methodology; Traceability; X-ray scattering |
| Themenfelder/Aktivitätsfelder der BAM: | Material |
| Material / Advanced Materials | |
| Veranstaltung: | Helmholtz Metadata Collaboration: FAIR Friday Lecture Series |
| Veranstaltungsort: | Online meeting |
| Beginndatum der Veranstaltung: | 09.05.2025 |
| Enddatum der Veranstaltung: | 09.05.2025 |
| Verfügbarkeit des Dokuments: | Datei im Netzwerk der BAM verfügbar ("Closed Access") |
| Datum der Freischaltung: | 12.05.2025 |
| Referierte Publikation: | Nein |
| Eingeladener Vortrag (wissenschaftliche Konferenzen): | Ja |

