IDBS Blog | 2nd November 2016
Hands-free (almost) reaction drawing
When a chemist plans a new experiment, the first thing they are likely to do is to draw the reaction. This step, which seems so easy on paper, can be a tedious electronic task which often results in errors – especially when you consider other elements which need to be included, such as the molecular weight and density of reagents.
With the E-WorkBook Chemistry ELN, we now have a combined solution. As discussed in our previous blog post, enhanced functionality in E-WorkBook 10.1.3 allows users to search for reagents and to insert them in the stoichiometry table as a specific role e.g. reactant/solvent/catalyst. Supporting quantifier metadata e.g. density or concentration can also automatically be added to the relevant fields in the stoichiometry tables, helping to eliminate transcription of data.
Usually, the chemical structures are stored in the inventory source. But now, thanks to ChemAxon’s powerful APIs, chemists can now choose to add the chemical structure directly into the reaction canvas. This allows chemists to build up the reaction simply by searching and populating the reaction scheme.
Of course, chemists may not always want to have the structure in the reaction drawing (e.g. for a large catalyst molecule). In these instances, the component can just be added only to the stoichiometry table.
This capability will help to factilitate data entry, reducing time spent and increasing accuracy. Let’s face, it, who wants to draw the structure of a complex reaction component? The only drawing you need to do now is for the expected product!