Spectrus: Organizing multi-experiment NMR data (1H, 13C, DEPT, HSQC, HMBC) for a single compound

Description
Full characterization of a compound may include several NMR experiments (1H, 13C, DEPT, HSQC, HMBC, NOESY, etc.). Spectrus allows all these datasets to be organized and cross‑linked in a single record.

Solution

1. Import all relevant NMR datasets for the compound into Spectrus:
   • Ensure correct association with the same sample/structure.
2. Confirm that each experiment is properly labeled (e.g., “1H”, “13C DEPT‑135”, “HSQC”, “HMBC”).
3. Process each experiment individually:
   • Phase and baseline correction.
   • Peak picking where appropriate.
4. Use cross‑linking:
   • Use HSQC/HMBC to identify connectivity between 1H and 13C signals.
   • Use NOESY/ROESY to gather spatial proximity information.
5. Store all assignments in a unified assignment table, referencing the structure’s atom numbering.
6. Generate reports that include selected experiments and assignment tables to present a comprehensive view of the structure’s NMR evidence.