Spectrus: Assigning and documenting NMR mixture spectra (more than one main component)

Description
Some NMR samples contain more than one significant component (e.g., mixtures, formulations, incomplete reactions). Spectrus allows separate structures and assignments to be attached to a single spectrum.

Solution

1. Identify the main components in the mixture using NMR and, where available, LC/MS or other data.
2. In the Spectrus record, add multiple structures:
   • One structure per identifiable component.
3. Assign peaks to atoms for each structure:
   • Use color‑coding or labels to distinguish assignments per component if supported.
   • Annotate ambiguous or overlapping regions clearly.
4. Optionally, estimate relative mole ratio based on integrals of non‑overlapping signals.
5. Document in the record and report that the spectrum represents a mixture:
   • List each identified component and, if possible, approximate ratio.