lucy-ng CASE Domain Knowledge

This document contains all domain knowledge needed for Computer-Assisted Structure Elucidation (CASE). An AI agent performing structure elucidation should consult this document for NMR spectroscopy background, peak picking strategies, symmetry detection, dereplication, LSD constraint building, ranking, and workflow guidance.

1. NMR Background

Experiment Types and Information

Experiment	Information Provided	Key Insight
1H	Proton chemical shifts	Hydrogen environment
13C	Carbon chemical shifts	All carbons including quaternary
DEPT-135	Protonated carbons only	CH/CH3 positive, CH2 negative
DEPT-90	CH only	Distinguishes CH from CH3
HSQC	Direct C-H connections	Which H is attached to which C
HMBC	2-3 bond C-H correlations	Connectivity through bonds
COSY	H-H correlations	Adjacent protons