Draw, import, or load a molecule from ChemrytIQ and confirm the generated SMILES.
Prerequisite: Load The Molecule From ChemrytIQ
Before opening ChemrytFTIR, search the molecule in ChemrytIQ by SMILES, InChI, molecule name, or CAS number. Confirm the correct molecule on the ChemrytIQ page, then open the required Chemryt app from that same molecule context so the selected structure is loaded into the app automatically.
What ChemrytFTIR Does
ChemrytFTIR lets users draw or load a molecule, configure FTIR acquisition settings, and generate a simulated infrared spectrum with likely absorption bands, model readout, current-run details, and a band table.
Choose technique, sample state, range, resolution, apodization, baseline correction, normalization, scans, solvent, and temperature.
Review likely absorptions, model readout, simulated spectrum output, current run details, and band table.
Quick Workflow
- Open ChemrytFTIR and load a structure through the molecule editor, SMILES input, sample loader, or ChemrytIQ handoff.
- Confirm the molecule summary before running prediction; fix the structure if the SMILES or formula is not what you expect.
- Select the FTIR method preset and acquisition settings that best match the intended experiment.
- Run the prediction and review the simulated spectrum, likely absorption list, confidence readout, and band table.
- Use the experimental overlay tools when you have measured data to compare predicted and observed bands.
- Save or print the run details with the spectrum and interpretation notes.
Main Areas
| Area | What to enter or review | When to use it |
|---|---|---|
| Molecule | Editor, SMILES, formula, molecular weight, and structure summary. | Use first because spectral interpretation depends on the structure. |
| Acquisition | Spectral range, resolution, apodization, baseline correction, scans, solvent, matrix, and temperature. | Use to match the simulated spectrum to the intended FTIR method. |
| Interpretation | Likely absorptions, band table, model readout, and run details. | Use to identify functional groups and flag bands that need experimental confirmation. |
Tutorial Notes
- For a new compound, run the broad default range first so major diagnostic bands are visible.
- Check high-intensity bands against expected functional groups before looking at weaker fingerprint-region detail.
- When measured data is available, overlay it and focus on shifted, missing, or extra bands rather than exact visual matching only.
- Record sample state and solvent or matrix because those details can explain band broadening and shifts.
ML Model / Computation Used
| Model or method | What it predicts | Implementation details |
|---|---|---|
| Rule-based FTIR predictor | Simulated FTIR peaks, approximate intensities, widths, and functional-group assignments. | The active API uses SMILES pattern checks, seeded peak placement, method-condition shifts, broadening, and noise. A NIST WebBook training manifest exists with 270 records, but no deployed FTIR ML artifact was found. |
Good Practice
FTIR predictions are screening aids. Confirm structural assignments with measured spectra, reference standards, sample-preparation controls, and complementary methods when identity matters.
Reference Used
This Tutorial page was prepared from the ChemrytLabs reference module: ChemrytFTIR.