IDBS Blog | 20th June 2016
Adding reagents simply
It is often very time consuming to draw molecules for well-known reagents, but often the chemical structure is needed to derive the molecular mass for stoichiometric calculations. Also, a chemist might sometimes scan barcoded containers from their inventory system to bring in starting materials.
The E‑WorkBook Chemistry ELN now includes a chemical lookup functionality to associate chemical data from other internal inventory system or external applications. This chemical data could comprise of the chemical structure, molecular mass and formula, but other associated quantifier data such as concentration or density, or supplier information is also of value.
The simplest way to search is to perform a text query, either by synonym or partial IUPAC name. When the hit is identified, the user can add it to the stoichiometry table as a new component, with the ability to define the role of the component i.e. reactant, reagent, solvent etc.
This interface to inventory within the chemistry notebook is very configurable and allows the user to define multiple sources, which can be searched simultaneously. The supported integration mechanisms include web services to online or local systems, database tables and parsing of flat files e.g. CSV/SDF. By providing access to multiple sources, the chemist is able to quickly and easily add reagents to their planned synthetic reaction.