The Chemical Compounds module in Labguru centralizes all compound information, creating a seamless link between chemical properties and experimental data. Designed for chemists and scientists, this module facilitates the registration, management, and analysis of chemical compounds, offering tools to calculate properties, view structures, and link these details directly to your experimental work.
Key Features of the Chemistry Module
Inventory Compound Collection:
The Compound Collection is the primary area for storing chemical properties and relevant information about each compound. Like other Labguru collections, fields within the Compounds collection are customizable, allowing users to add specific fields tailored to their needs.
Users can set chemical properties to be automatically calculated within the Compound Collection by configuring the options on the customization page. This flexibility helps streamline property tracking across compounds and enhances data accuracy.
To learn more about populating the Compounds Collection, visit this guide.
Structure Search in the Compounds Collection
The Compounds Collection includes a powerful structure search functionality:
Navigate to the Compounds Collection index page.
Click the magnifying glass icon to open the Ketcher, the integrated chemical drawing tool.
Enter your desired structure and choose either:
Full Structure Search: Identifies molecules that match the exact structure of your query.
Substructure Search: Finds molecular structures containing a specific subgraph within your query.
Please note: Special molecular features (e.g., stereochemistry, charge) in the query structure will limit results to compounds sharing those exact features.
Integration with the ELN
The Chemical Compounds module links directly to Labguru’s Electronic Lab Notebook (ELN), allowing compounds and reactions to be added to protocols and experiments. This integration keeps chemical data and experimental observations connected, providing a more comprehensive overview of your research.
Each compound or reaction added to an ELN entry, automatically links back to the Compound Collection, streamlining inventory tracking and ensuring quick reference. For additional details, refer to the Drawing and Importing Compounds & Reactions article.
Labguru’s Chemical Compounds module offers a complete solution for managing chemical data and linking it to experimental work, enhancing research efficiency and accuracy.