1H NMR Spectrum Prediction

When to Use This Skill

The agent should use this skill when:

• A SMILES string is known and the agent needs a predicted 1H NMR spectrum (ppm vs intensity) for that compound.
• The agent needs a signal list (chemical shifts, multiplicities, coupling constants, proton counts) for a compound.
• Reference spectra are needed for mixture deconvolution (called by the chem-nmr-analysis skill).
• The user wants to compare a predicted spectrum against an experimental one for structure confirmation.

When NOT to Use This Skill

• The user already has an experimental or digitized spectrum file — no prediction is needed; the agent should use the existing file directly.
• The user has a compound name but not a SMILES — the agent should first resolve the name to SMILES using the drug-db-pubchem skill, then call this skill.
• 13C NMR prediction — this skill predicts 1H NMR only. The NMRdb.org SPINUS endpoint does not support 13C.
• Polymers, organometallics, or molecules with >50 heavy atoms — the SPINUS neural network may not produce reliable predictions, and nmrsim QM simulation is limited to ~11 coupled spins per spin system.
• The user asks about reaction products or mixture composition — the agent should use chem-nmr-analysis instead, which calls this skill internally.