Enter Structure Details

The first step for single compound registration is to enter any information relevant to the parent structure on the Create New Small Molecule page.

You can navigate to this page through the Chemistry application from the Samples > Small Molecules > Create menu. (Note: This menu item might be configured to be "Register" instead of "Create").


This will take you to a Create New Sample page. An example for a Small Molecule is shown below.


Generally, it is a good idea to leave the name field blank so that the LIMS will automatically assign the barcode to the name field. If you do want to enter a name (for example, an alias assigned from another legacy database), it must be unique. An example page is shown below.

Enter any required fields (these are denoted by an asterisk). Depending on your system configuration, there may be multiple tabs to enter data. Many calculated property fields will automatically be populated when the structure is submitted.

Enter the structure into the sketch tool (typically MarvinSketch from ChemAxon) by one of the following methods:

Tip: Note that in addition to rendered structures, SMILES strings can also be pasted directly from a clipboard and will be automatically rendered)



Important: Do NOT enter any salts or solvent structures in the sketch now. These will be added in the next page. See Salts and Solvents for more information.

Tip: This structure will be displayed in multiple reports throughout the system - be sure to clean up any odd bond angles/lengths/orientation/etc.

Once all relevant details are entered, click the Create New button to submit for registration. Core LIMS will automatically perform an exact structure search to check for duplicate structures already in the database. If the molecule already exists in the LIMS, the system will create the next available lot in the sequence of the existing sample. If the molecule is not found in the database, then a new sample number will be generated and the lot will be one.  Note that if there are duplicates, the system stores and displays the image as it was initially drawn.

Once the sample record has been created or a previously existing sample record has been found, you will be directed to a new page where you can enter the lot information.