SPEQTRO — Spectroscopy Agent

Chat

Ask anything.

SPEQTRO

# autonomous spectroscopy reasoning agent

— Verify proposed structures against observed NMR / IR / MS

— Predict ¹H, ¹³C, IR, and MS/MS spectra from SMILES

— Attach a spectrum file (.jdx, .csv, .txt) using the paperclip

— Ask in plain English. SPEQTRO handles the rest.

✕

Verify

Confirm your proposed structure.

Product SMILES or CAS number

¹H peaks (ppm, comma-separated) — optional

¹³C peaks (ppm, comma-separated) — optional

Solvent

Starting material SMILES (optional)

%

confidence

Peak MAD

Purity estimate

Compound

MS file

Predict

Simulate spectra from structure.

SMILES or CAS Number

      model: 
    

Shift (ppm)	Range	H count	Environment

Shift (ppm)	Range	Environment

Band (cm⁻¹)	Intensity	Assignment

m/z	Neutral loss	Fragment / Ion

Doctor

Installation diagnostics.

Anthropic API key

Model

Tools

SPEQTRO v0.1.4

Issue detected

History

Your analysis record.

Total analyses

Avg confidence

Day streak

Top mode

No analyses yet — use Chat, Verify, or Predict above.

Date	Mode	Query / SMILES	Compound	Confidence	Verdict	Duration
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