Signals Notebook: Resolving Empty Calculated Fields After Editing Chemical Structures in Normalized Compounds Library

Problem

After editing the Chemical Structure of batches in the Normalized Compounds library (located in the Materials smart folder), you may notice that calculated fields such as "Batch Chemical Name," "Batch Molecular Formula," and "Formula Mass" become empty.

Solution

This issue typically occurs when the updated chemical structure is not properly handled by the normalization process. Common reasons include:

The entire chemical structure, including salts, is not grouped correctly

To verify and resolve this issue, enter batch edit mode again and edit the chemical structure. Make sure the chemical structure with salts in the drawing is grouped.

The salt in the chemical structure is not registered in your Signals Notebook tenant

To verify and resolve this issue, follow these steps:

1. Log in to Signals Configuration as a System Admin user.
2. Open the System Setting smart folder.
3. Locate "Salts and Solvates" in the left column and expand its items.
4. Click on "Salts."
5. Verify that the Salts table includes the salt you added to the chemical structure, with the correct SMILES value.
   If the salt is missing or has an incorrect SMILES value, add or update it accordingly.