Computer-Assisted Structure Elucidation (CASE) for organic natural products using NMR spectroscopy. Use when the user asks to identify an unknown compound from NMR data, perform structure elucidation, analyze HSQC/HMBC/DEPT/COSY spectra, run dereplication against natural product databases (COCONUT, NMRShiftDB), rank candidate structures by 13C prediction, or determine molecular structure from Bruker NMR data. Requires molecular formula and Bruker-format NMR spectra. The AI agent applies domain intelligence via thin CLI commands through the Bash tool.
Full de novo structure elucidation - skip dereplication and solve the structure from NMR correlations. Use when dereplication returned no matches, the compound is known to be novel, or you want to solve the structure from first principles.
Deep LSD manual knowledge and systematic diagnostic procedures for root cause analysis of LSD failures. Used by the diagnostic specialist agent to analyze zero-solution and solution-explosion failures.
Orchestrates all lucy-ng workflows. Routes to dereplication, CASE, sanitize. For CASE: spawns CASE agent, monitors progress via CASE-PROGRESS.md, detects unproductive loops (ELIM thrashing, zero-solution loops, solution explosion, constraint churning), diagnoses root causes, and intervenes with specific advisory constraints. Escalates to user after 10 failed interventions.
Dereplication only - match observed 13C shifts against reference databases to identify known compounds. Use for quick checks if a compound is already known before deciding whether full CASE is needed.