New Features in Chemotion ELN: Gaseous Reaction Schemes, Sample Type Extension: Mixtures, Chemspectra

Adam Basha, Lan B. Q. Le, Tasnim Mehzabin

The Chemotion electronic lab notebook (ELN) is well known for being an open-source, web-based application designed to provide FAIR solutions for digitalizing chemical data, with a primary focus on organic chemistry. This work presents the recent updates that have been incorporated, along with upcoming features nearing completion. Until now, samples in the Chemotion ELN were categorized as single molecules. While this was adequate for many research purposes, it needed to cover the variety of sample types found in modern chemical research, including mixtures, polymers, and metal-organic frameworks (MOFs). Thus, the sample type extension feature aims to expand Chemotion ELN's functionality by implementing a thorough sample classification system that will enable more precise classification and management of various chemical entities, including mixtures, polymers, MOFs, and other complex sample types. With that aim, we have introduced a new sample type called "Mixture". The goal is to allow researchers to combine multiple samples or molecules into mixtures, track individual components, and perform necessary calculations related to concentrations, volumes, and other parameters.

The upgraded Spectra Viewer allows ELN’s admin to configure the missing layout types in *.jdx, *.dx files that ELN supported, e.g., “XRD” for X-RAY DIFFRACTION. In particular, Cyclic Voltammetry (CV), setting reference values, or shifting the spectrum based on a specific value can be done with the newly upgraded Spectra Viewer.

The Gas Phase Reaction Scheme feature introduces a mode to handle reactions involving gaseous reactants and products. This feature allows users to input and calculate parameters specifically for gas-phase reactions.