CDD Vault Update (July 2019): ELN Supports Reactions with Interactive Stoichiometry Tables

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Carl Jung stated that the meeting of two personalities is like the contact of two chemical substances: if there is any reaction, both are transformed. We're not sure about personality reactions, but if you're into tracking your chemical reaction transformations, the CDD Vault ELN has just the tool for you!

ELN Reactions with Interactive Stoichiometry Tables

CDD Vault ELN users may now draw and insert reactions and stoichiometry tables into CDD Vault ELN entries. Draw reactions directly within CDD Vault using the Marvin JS structure editor. Once enabled, stoichiometry tables are automatically added whenever a reaction is inserted into an entry.

Outline for Inserting Reactions

Click the Insert Molecule icon ( )  in the header of an ELN entry, draw a reaction using the Marvin JS structure editor, and click the green “Use this structure” button.

Enter details for each component within the interactive stoichiometry table.

  • Orange “required” links indicate which values must be entered before the stoichiometric calculations can complete. Related values will automatically update as information is supplied.
  • The “optional” links are there for additional criteria, such as a comment for any component.

Click the “add reagent” link to add components not drawn in the reaction to your stoichiometry table. For catalysts, use the number of equivalents to include these components in your stoichiometric calculations.

Noteworthy features

  • Molecule IDs from your CDD Vault are automatically displayed in the stoichiometry table for any reaction component that already exists in your CDD Vault registration system.
  • Assign a specific batch of a molecule to a component by clicking on the Molecule ID and then select the appropriate batch. If the batch has a salt or solvent of crystallization, the formula weight automatically updates.
  • Hovering over a reaction component within the stoichiometry table will allow you to register that structural component into your CDD Vault registration system. The resulting Batch is automatically associated to the reaction component.
  • When adding a reagent, use the lookup feature to find reagents by their CDD ID, CAS Number, IUPAC Name, or even a common name.
  • To edit a reaction, click on the reaction preview and update the structures in the Marvin JS structure editor. Values already entered in the stoichiometry table will be preserved for the remaining components.
  • To edit an existing value in the stoichiometry table, click anywhere within the stoichiometry table to switch to edit mode, then make the necessary changes.
  • When entering a Volume of a reaction component, you may select the Solvent used from a drop-down list of common solvents.

Please visit our knowledge base for more information, including a few detailed examples.

This blog is authored by members of the CDD Vault community. CDD Vault is a hosted drug discovery informatics platform that securely manages both private and external biological and chemical data. It provides core functionality including chemical registrationstructure activity relationshipchemical inventory, and electronic lab notebook capabilities.

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Whatever you need, we're always ready to help!

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