The Laboratory for Automation and Data Management offers cross-cutting future technologies as infrastructure to support scientists in the field of materials science. The Lab consists of two pillars:

1. The technology Automated Synthesis (AS) is being established to support projects requiring chemical entities such as organic or inorganic molecules (e.g., for incorporation into/onto materials). AS offers various modules that enable the synthesis, purification, and analysis of chemical compounds either individually or in combination.
2. Software and services are being developed and offered within KNMFi to realize digitalization strategies and establish research data management. By tailor-fitting the tools to the requirements of the othe KNMFi labs, the research and documentation processes of scientists are accelerated. As a result, the technologies in KNMFi reach a high standard to meet criteria of sustainability, transparency, and reproducibility.

Research Data Management (RDM)

Implementing FAIR Research data management is given high priority in KNMFi, therefore we offer RDM support to KNMFi users for all technologies established within KNMFi.

1. We are well on the way implementing Electronic Laboratory Notebooks (ELNs) and data management strategies to all of our technologies. The technologies can request the further adaptation of the provided ELNs and the implementation of their needs by the development teams in the Laboratory for Automation and Data Management.
2. Within the Laboratory for Automation and Data Management, we aim to extend our expertise on implementing ELNs to our users. Successful RDM proposals will benefit from the direct involvement of our scientists in adapting and implementing either or both or our ELNs in the user’s specific research environment.

Read more about RDM in the Helmholtz Program Materials Systems Engineering (MSE): https://www.mse.kit.edu/RDM.php

Chemotion, LabIMotion & Kadi4Mat

The Electronic Lab Notebooks (ELN) Chemotion and LabIMotion offer sophisticated software  for scientific work that includes different features for experimental sciences. The software establishes new data flow concepts and fosters the documentation of analytical processes.

Chemotion ELN was built for chemists, including sample processing steps, molecule drawing editors and special data analysis tools. The software allows further reading of proprietary data files, to convert them into open, standardized data and to extract metadata that can be mapped to other ELN schemes.
Read more: https://www.chemotion.net/docs/eln

The extension LabIMotion includes flexible modules that can be designed and adapted by scientists to modify the ELN according to diverse requirements and applications. The software was extended to support samples in materials sciences and can be used in a flexible way to store materials related data and analyses. The modules can be connected to each other and therefore, a clear assignment of materials and samples to processes and workflows can be gained. The connection of devices was achieved for exemplary analytical laboratory devices such as NMR, HPLC, GC, and IR instruments and will be extended further to meet the requirements of forthcoming users of the software and infrastructure. 
Read more: https://www.chemotion.net/docs/labimotion

The Karlsruhe Data Infrastructure for Materials Science (Kadi4Mat) provides a software to combine modelling, simulation and analysis in materials research.
Read more: https://kadi.iam.kit.edu/

For KNMFi users, services are offered which allow the mapping of new research aspects. This includes the integration of additional data types and documentation needs into a digital workflow. The offered solutions aim to support users in particular in their efforts to generate FAIR data that meet the requirements of research data management standards and fosters the re-use of the data.

RDM / Data Availability

Chemotion and LabIMotion allow the transfer of data into a repository for research data including the generation of DOIs as persistent identifier. The data is transferred without the loss of information and can be re-used by others due to the availability of machine readable full datasets. If you are interested in a more detailed explanation and description or demos of the software, please contact us.

The software development team at KIT/IBCS-FMS is developing with many other developers and scientists in Germany the electronic lab notebook Chemotion ELN. This development was included in the strategic projects of the National Research Data Infrastructure NFDI4Chem in 2019.