A Major Step Forward for Digital Chemistry Research
Released February 23, 2025 | Chemotion ELN Team
The Chemotion ELN team has released version 3.0.0, including substantial updates to the electronic laboratory notebook such as the change from ketcher-rails to Ketcher as a drawing tool. Version 3.0.0 further integrates the latest LabIMotion 2.1.0, brings a redesigned user interface, powerful new sample types, and expanded analytical data support— delivering meaningful improvements for everyday research workflows.
Structure Editor: Ketcher replaces Ketcherails
The most significant architectural change in v3.0.0 is the replacement of the legacy Ketcherails editor with Ketcher, backed by the Indigo cheminformatics toolkit for server-side rendering. Ketcher brings broader structure support, including solid-phase and surface chemistry — researchers working with polymer beads, surface-bound species, and solid-phase synthesis can now draw and handle these systems natively within the ELN. SVG rendering has been centralised through a new service wrapper with priority-based fallback, improving the reliability and consistency of chemical structure depictions throughout the application.
New Sample Types: Mixtures and Macromolecules
Two long-requested sample categories are now available. Mixture samples allow researchers to define and track multi-component samples with proper concentration and volume handling — including integration into reaction schemes and report generation. Sequence-based macromolecules have also been introduced as a distinct sample type, enabling the structured documentation of proteins (and enzymes) in the first place, being complemented by other biopolymers in the long run . Both types are covered by the history tracker, maintaining a full audit trail of changes.
Overhauled Reaction Scheme
The reaction scheme tab has been completely redesigned. The new layout is responsive and adapts to different screen sizes, with a revised table and sidebar structure that makes it easier to manage complex multi-component reactions. Weight percentage is now available as an amount type alongside molar and mass quantities. Mixture components are fully integrated into the reaction scheme and appear in generated reports.
Reaction Variations: More Data, Better Tracking
The reaction variations table has been significantly extended. Multiple quantities can now be displayed per material, generic segment data from LabIMotion can be included as additional columns, and materials are identified by short label for clarity. The history tracker now records changes to reaction variations, giving research groups a reliable record of how experimental conditions evolved over time.
Bulk Analysis Upload and Improved Dataset Handling
Researchers can now upload multiple files and entire folders in a single operation to create multiple analyses at once, drastically reducing the manual effort of attaching analytical data. The dataset save workflow has been improved, and the analyses tab now provides clearer hints and dynamic comment visibility to guide users through the documentation process.
Spectral Data: Multi-Spectra and Better NMR Handling
Chemotion ELN 3.0.0 introduces simultaneous display of multiple spectra for HPLC UV-Vis, NMR, and UV analyses. NMRium file transfer has been optimised for performance, and processed peaks are now preferred automatically on load. Unicode unit labels are rendered correctly in spectral views, and single spectra are auto-selected when only one spectrum is present.
Safety Data Sheets in the Chemical Tab
Safety data sheets (SDS) can now be uploaded directly within the Chemical tab as an attachment, keeping hazard documentation co-located with the corresponding chemical entry.
Sample Import and Export Enhancements
The sample import workflow has received several targeted improvements: header mapping and data validation are now more robust, SMILES strings are supported in collection imports as a fallback when molfiles are missing or invalid, and Excel files with multiple sheets can be imported directly. Additional sample properties — including inventory labels — can now be exported and re-imported, supporting data migration and institutional inventory management.
Vessel Management
A new vessel and vessel template system has been implemented, covering both API and UI, enabling the structured documentation of laboratory vessels as part of experimental records.
Device Descriptions: Expanded Ontology Support
Device description entries now support additional fields, revised ontology logic, and improved grouping by ontology class, contributing to more machine-readable and FAIR-compliant instrument documentation.
Relocation of the application header functions
The navigation structure has been reorganized to make functionality easier to find and better aligned with the context in which it is used. Actions that were previously grouped in the header have been redistributed throughout the interface. In many places, icon-only buttons have been replaced with labeled buttons to improve clarity and discoverability.
- Creation functions are now available via a floating action button (FAB) in the lower right corner.
- Actions that apply to the current selection in the Elements column are now located directly above it labeled Generate, Export, Split, Transfer, Remove, Share, and References.
- The search input has also moved into the Elements column. The modal for configurable searches opens via the Advanced button.
- Functions that apply to an entire collection (e.g. Reference Report and Import Samples to Collection) can now be accessed in the collection menu via the three-dot menu that appears when hovering over a collection.
- The layout of the sidebar has been adjusted, with Manage Collections moved to the top and the application logo positioned at the bottom.
- Notification buttons have been relocated to the header.
Interface and Usability Improvements
The navigation structure has been redesigned across the application. Detail view tabs and headers are now sticky, improving orientation when working with long entries. The Quill rich-text editor has been upgraded to v2, and keyboard shortcuts for subscript and superscript formatting have been added — useful for chemical notation in text fields. Drag-and-drop for analyses now correctly prioritises touch input on hybrid and mobile devices. Advanced search results have been refined for non-sample element types.
LabIMotion 2.1.0: Structured and Generic Data Management
LabIMotion 2.1.0, included in ELN 3.0, enhances scientific data handling by making records more structured and meaningful. The release introduces table data export, intelligent layer naming, structural grouping, and clickable links in read-only text fields, improving usability and navigation. Generic Dataset Source References automatically capture and record dataset origins, supporting transparency and traceability. Additional enhancements include element associations in Generic Datasets, sample associations in Generic Segment, expanded unit support, and the ability for users to contribute reusable structures directly to the Template Hub, and more. Together, these features provide a flexible, multi-disciplinary framework for managing and organizing data across diverse research workflows.
Chemotion ELN 3.0.0 is available now via GitHub. For installation and upgrade instructions, please refer to the official documentation. Questions and feedback can be directed through the Chemotion helpdesk or the NFDI4Chem support channels.
