NMR Predictor

Single Molecule Workflow

1. Draw in JSME or paste a SMILES string.
2. Click Load Structure to validate the molecule and show Formula, Carbons, and InChIKey.
3. Select nucleus, solvent, field, pH, line width, simulation preset, and optional 2D experiment.
4. Select Workflow Action and click Run NMR.
5. Review spectrum, shift table, workflow results, hover atom mapping, and warnings.

Multi-Molecule Workflow

1. Add each known molecule to the sample list.
2. Set relative amount using parts or percentage mode.
3. Enable only molecules that should contribute to the sample.
4. Run prediction to generate combined and molecule-wise spectra.
5. Check overlap warnings carefully in crowded mixtures.

NMR Workflow Fields

• Nucleus: selects 1H, 13C, 19F, 31P, or 15N prediction mode.
• Solvent: applies solvent context and references where supported.
• Scale: Auto Fit focuses the plot; Full Range shows the full nucleus range.
• Field: controls Hz-dependent multiplet geometry and report metadata.
• pH: used for protonation/exchange-sensitive context where supported.
• Line Width: controls simulated peak broadening.
• Simulation: chooses standard prediction, multiplets, conformers, or simple shifts.
• 2D Experiment: adds COSY, HSQC, HMBC, NOESY, or ROESY maps when supported.

Workflow Action + Run NMR

• Predict NMR: main prediction, spectrum, peak table, and atom mapping.
• Peak Pick: extracts theoretical signal centers and assignments.
• Deconvolve: shows component curves, areas, shapes, and J values.
• qNMR: integrates predicted regions using selected qNMR options.
• ASV Score: reports structure-verification style match metrics.
• Rescale/Broadening: updates field or line-width dependent rendering.
• Cache Key: shows backend cache key and hit/miss state.
• Export Report: downloads a capped PDF report with graph, data, methods, molecule info, and disclaimer.