Spectrus: Using NMR reference libraries to compare spectra

Description
Spectrus can store reference NMR spectra for known compounds. Comparing new spectra with library entries helps quickly confirm identity or highlight differences.

Solution

1. Build or access a reference NMR library:
   • Store high‑quality spectra with confirmed structures and assignments.
   • Include metadata (solvent, field strength, temperature).
2. When analyzing a new spectrum:
   • Search the library by structure, name, or ID, or
   • Directly compare the new spectrum with a candidate entry.
3. Use overlay or side‑by‑side comparison:
   • Check chemical shifts, multiplicities, and coupling patterns.
   • Ensure the same experimental conditions (solvent, field) or account for differences.
4. If spectra match within expected tolerances:
   • Confirm the identity and document match.
   • If there are differences, investigate possible causes (impurities, different form, misassignment).
5. Keep the library curated and updated as new reference spectra become available.