Phoenix ELN provides reaction substructure search capabilities, accessible from the Search button in the main toolbar: 

 

Let's assume you want to find all experiments in which an aldehyde is reduced to an alcohol. Click the Search button, which opens the Search dialog where you can enter a so-called reaction substructure query. In our example this would look as shown below:


A reaction substructure query describes the relevant parts which effectively change during the conversion between reactant and product, plus substituents in their nearest neighborhood relevant for restricting the query towards specific geometric arrangements (e.g. for distinguishing primary, secondary or tertiary alcohols). Please note that in Phoenix ELN there’s no need to explicitly assign reaction centers for this.

After performing the query, the Results panel combines all matching experiments into distinct groups sharing the same reaction, sorted by yield. These groups in turn are sorted by their maximum yield item. This provides a result list with the most relevant items first.

Explicit substituents

Please note the explicit hydrogen bonds in above query example:

In substructure queries, explicit substituents are essential for restricting the results to what you want. As a rule, no specified substituent means that any substituent is allowed for a match. In our example, without the explicit hydrogen bonds specified, also e.g. the conversion of a ketone to an ether also would be part of the results. The illustration below explains the role of explicit substituents in more detail (of course, explicit substituents generally are not restricted to hydrogen):

Local and server search

There are two search modes available:

  • Local search: Searches across your own experiments, no matter if finalized or unfinalized.
  • Server search: If optionally connected to an in-house ELN server database, this mode searches across all finalized experiments of all users within your organization, including your own ones. Unfinalized experiments, however, are ignored since considered work in progress. Experiment hits of other users can be opened locally and subsequently cloned as an own experiment for repetition or modification.

Query Features

  • While explicitly drawn stereochemical centers in a query are recognized, cis/trans geometry is ignored in queries.
  • Side products present in experiment reaction sketches currently are ignored. Only reference reactant and reference product are considered.