Chemotion

Chemotion is an open-source electronic lab notebook (ELN) that is used at the synthetic organic chemistry department. It allows the user to keep track of performed reactions with the experimentals, analyses performed and compound identifiers. A general use guide can be found here. A key step is to always click the yellow save button after performing an action, since Chemotion does not automatically save any of your applied changes.

ELN minimal book keeping

In order for the ELN to be an useful tool, the Boltje lab has agreed on standards which need to be present in order for an experiment to be signed off. These requirements/customs include:

• Experiments are identified by the reaction in which they were synthesized. Chemotion automatically labels both starting materials with your personal code (AAA-xx) and the reaction/experiment (AAA-Rx), where the x is any number and AAA stands for your unique user identifier. These identifiers do not correspond to each other and hence we have opted for the usage of the AAA-Rx reaction identifier. Best practice is to give the compound also an additional identifier at the Name section.
• The experimental is included at the description. A complete experimental stating amount and identity of reactants, reactions times and purification methods etc. is included with the experiment. This experimental should be unambiguous and state exactly what you did. This ensures that even if the reaction drawing does not allow you to specify chemicals or purification methods, your experiment will be reproducible.
• Under the analyses tab of your reaction, you include all the recorded data. This means a picture of your TLC, the Rf-value, a low resolution mass, the recorded NMR-spectra and all other data. Keep in mind that for novel chemical entities (NCEs) that have not been synthesized before, a HRMS and full characterization by NMR ¹H-NMR