Assign structures from NMR

Identify small-molecule samples from raw proton and carbon NMR data.

Different molecules can share the same formula but have different structures and properties, so matching the formula alone is not enough to confirm a product’s identity. NMR signals depend on the chemical environment around each hydrogen or carbon atom. Their positions and splitting patterns provide clues about nearby atoms and bonds, helping chemists distinguish candidate structures and check whether they made the intended compound.

Agents process the raw measurements and compare the resulting spectra with twelve candidate structures for each sample. They use the NMR evidence to assign probabilities to each candidate and to the possibility that none matches.