Enabling Digitalization for Chemists: Expanding Chemotion ELN
Adrian Herrmann, Hadi Tariq, Nicolas
To save resources, data-collecting middleware will transfer data directly with the ELN API. Security assignment mechanism will be implemented. For new devices documentation and LADS will be provided.Large data will be linked to the original source and captured relevant metadata has to be extracted. The software will be extended by open-source components. Strategies will be generalized and consolidated to use features in different contexts. A data manager will be built in the ELN including an UI to manage the data analysis workflow. To coordinate developers from different universities, tasks will be planned and code will be reviewed. Users report issues and bugs via GitHub. CI and CD will be implemented. New features will be documented and released. An automated monitoring will be implemented to fix bugs and security vulnerabilities of the ELN dependencies. Various extensions will be implemented and improvements for user experience (like a better UI) will be provided. TA4 and TA5 will be further supported. New APIs (i.a. a Python API Client for Chemotion ELN) will be implemented for Third-Party-Apps, Theoretical chemistry workflows, Databases and AI-based tools. An open-source inventory solution is planned to register and manage chemicals as well as mandatory standards include tracking for all components and electronic Signatures. Chemotion is expanding its collaboration with open-source projects to enhance its platform. The goal is to integrate and offer standalone versions of various embedded and integrated software tools with enhanced features.
ChemSpectra has been upgraded to improve workflows and support for key analytical techniques like NMR, MS, and IR. New features now accommodate advanced methods such as EPR, DLS, and combined techniques like GC-MS, making it a versatile tool for comprehensive chemical analysis Ketcher will be upgraded with advanced features for inorganic chemistry and materials science. Collaboration with EPAM Systems will improve the accuracy of specialized molecules, while ongoing efforts will enhance data reliability and integrity. The Chemotion ELN will adopt MIChI and EnzymeML standards to enhance data standardization and interoperability. It will add support for proteins, electrochemistry workflows, and advanced data analysis, including 2D/3D visualization. The ELN will also integrate features for theoretical and computational chemistry. Continuous user feedback and collaboration will drive ongoing improvements to meet evolving scientific needs.
NFDI4Chem will make its supported ELN widely available to all scientists in Germany, with access to other open-source ELNs. A technical team ensures easy installation, updates, and maintenance via Docker images.
The Chemotion ELN will be upgraded for integration into a broader digital ecosystem. LabIMotion will adapt the ELN for diverse scientific disciplines. Interoperability will be improved through the ELNdataBridge for API-based data exchange and support for RO-Crate and *.eln formats. These enhancements ensure cross-platform compatibility and seamless data sharing across scientific fields.