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Chemical Synthesis

Overview​

Chemical Synthesis in Labii connects reaction documentation, compound registration, reagent consumption, and product inventory. Use it to record reaction schemes, reagents, conditions, procedures, observations, and results. The application also registers compound structures and identifiers and tracks synthesized products as batches and containers.

The application includes Compounds (chem_compound) and Reactions (chem_reaction) together with the chemical, batch, container, storage, and consumption tables needed for the workflow.

Capabilities​

Compound Registration​

  • Register a compound from its chemical structure in SMILES format.
  • Record or generate its molecular formula, molecular weight, IUPAC name, and InChIKey.
  • Add a CAS Registry Number, other identifiers, known hazards, and storage conditions.
  • Attach analytical data and review the compound's synthesis reactions, batches, containers, and consumption history.

Reaction Documentation​

  • Link a reaction to its target compound and record its type, status, dates, and chemists.
  • Draw the reaction scheme and document reagent stoichiometry.
  • Record the scale, solvent, temperature, reaction time, atmosphere, procedure, and observations.
  • Summarize the result, isolated yield, and analytical data.

Inventory Tracking​

  • Add reagent containers used in a reaction and deduct their quantities from inventory.
  • Register an isolated product as a batch of the target compound.
  • Create containers for the product batch and track their quantities and storage locations.

Getting Started​

Install Chemical Synthesis from Add from a template.

Confirm that the application includes Compounds, Reactions, and the related chemical, batch, container, storage, and consumption tables.

Review table permissions and give the chemists and reviewers who will document or review synthesis work the required access.

Register the target compound before starting a reaction when its identity or intended structure is already known.

Register a Compound​

Open Compounds and add a record for the compound.

In Compound Information, enter the chemical structure as SMILES and set Source Type. New records default to Synthesized.

Use Generate where available to derive the molecular formula, molecular weight, IUPAC name, and InChIKey from the structure. Review the generated values and correct them when needed.

Add any CAS Registry Number, project code, notebook reference, vendor catalog number, PubChem CID, hazard statement, and storage condition that applies.

Save the compound and confirm that its record is available for selection as a reaction's target compound.

Document a Synthesis Reaction​

The Reaction Workflow guides the reaction from its overview through product registration and signing.

Open Reactions and add a record. Select the Target Compound, then enter the reaction type, status, date range, and chemists who performed the reaction.

In Overview, describe the purpose of the reaction and its expected outcome.

Use Reaction Scheme to draw the starting materials, reagents, and products.

Record stoichiometry in Reagent Table. In Reagents Used, add the compound containers consumed by the reaction manually, by bulk import, or by scanning their QR codes or barcodes.

Enter the reaction scale, solvent, temperature, duration, and atmosphere. Add the experimental method in Procedure, or click Run Procedure to follow it step by step.

During and after the reaction, record color changes, precipitation, TLC monitoring, work-up notes, and other observations in Observations.

Register the Product and Results​

When the reaction is finished, open Generated Batches and register the isolated product as a new batch of the target compound.

On the batch, click Add containers to create the containers that hold the product. Record their quantities and storage locations.

In Results, summarize the outcome and enter the isolated yield.

Attach supporting files such as NMR, LC-MS, and HPLC data in Analytical Data.

Update the reaction status, add co-signers in Signers when required, and sign the reaction record.

The completed record connects the reaction conditions and observations with the consumed reagent containers, registered product batch, product containers, analytical data, and signatures.