Name a molecule from its spectra
Structure elucidation is slow, expert work. SPEQTRO is an autonomous agent that reads NMR, IR, and MS spectra, runs six specialist ML models, and returns ranked structures — showing its reasoning at each step.
The pipeline
spectra ─┬─ IR → functional groups (SSIN)
├─ NMR → candidates + ¹³C shifts (ChefNMR · CASCADE → DP4)
└─ MS → fragment match (ICEBERG)
└─ ensemble → ranked structuresEach spectrum type contributes independent evidence; a final ensemble combines all four into one ranked answer. Nothing is a black box — every model's call is logged.
In one line
15 built-in tools, 6 vendored ML models, 4 evidence streams, 34 tests. Runs as a CLI, a web GUI, or an MCP server inside Claude or Cursor. Reads JCAMP-DX, Bruker FID, CSV peaks, or an image of a spectrum.
