Compound Registration

Compound registration is a method to enter information related to molecules into the Core LIMS and to generate a compound identifier that will be used to track all related data. The information captured includes the chemical structure, predicted chemical properties calculated from the structure, and batch-specific conditions or properties. Any experimental data generated from testing these molecules will be entered separately through other pages and will be linked through compound identifiers. Typically barcodes are also automatically generated to track the initial containers in this process.

New structures are commonly registered either through a single compound registration page (which allows users to enter a structure through a structure drawing tool) or through a batch registration  process (can load multiple structures at a time within a single sd file). Other mechanisms such as generating new structures via reaction enumeration or from an electronic notebook entry may also be a means to perform a compound registration (if licensed). Although it is best practice to use a sd file to load multiple structures, the LIMS can also load structures from a spreadsheet containing SMILES strings (see Registering Smiles Strings for more details).

The compound registration of new structures will typically automatically generate 2 records - a sample record which stores all the attributes describing the chemical  structure and a lot record which describes the attributes related to a specific batch of synthesis. If a molecule being entered is already a duplicate of a record in the database, Core LIMS will automatically generate a new lot record and link the data to the original sample record.

Single Compound vs. Batch Registration

There are a few things to consider if you are trying to decide whether to use a single compound vs. batch registration:

Single Compound Registration

Batch Registration

Can only register 1 structure at a time Can register 1 or more structures at a time
Can view structures before committing to database Cannot view structures until registration complete
Can edit structures before committing to database Cannot edit structures during registration
Structure-level and batch-specific information are entered on 2 separate pages Structure-level and batch-specific information can be entered in the same step
User needs to manually fill in any desired fields that are not automatically calculated or fields that do not have pre-populated default values SD file can contain fields pre-populated with data (especially useful if  SD file is exported from a database or fields are automatically calculated)
Typically a good process for medicinal chemists registering a small number of small molecules at a time Typically a good process for importing large collections of purchased compounds

 

Note: If you are trying to register sample types that do not have structures (cell lines, clinical samples, other types of biological samples, etc.), see Creating Samples and Lots instead.