Draw a molecule, load examples, import ChemrytIQ context, or build a mixture component list.
Prerequisite: Load The Molecule From ChemrytIQ
Before opening ChemrytGC, 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 ChemrytGC Does
ChemrytGC uses molecule input and chromatographic method conditions to predict retention behavior, simulated chromatograms, EI fragment scouting, retention-index comparison, resolution score matrices, warnings, and method reports.
Set column phase, carrier gas, inlet, detector, oven program, flow physics, and optimizer constraints.
Review retention, method summary, warnings, system suitability, EI fragment scout, RI comparison, and chromatogram output.
Quick Workflow
- Load a single analyte or build a mixture from the structure editor and component table.
- Choose the prediction target mode and enter column, carrier gas, inlet, detector, and oven settings.
- Set optimization goals such as runtime, resolution target, precision balance, and maximum column temperature.
- Run the prediction and review method summary, molecule summary, prediction note, warnings, and system suitability.
- Inspect the simulated chromatogram, EI 70 eV fragment scout, retention-index comparison, and resolution matrix.
- Export or print the system suitability report when documenting the method decision.
Main Areas
| Area | What to enter or review | When to use it |
|---|---|---|
| Structure and mixture | Molecule editor, current analyte snapshot, component amount, color, and response factor. | Use for single-analyte or mixture chromatogram setup. |
| Method setup | Column phase, gas, inlet, detector, temperature mode, column dimensions, oven temperatures, and flow physics. | Use to model the selected GC method. |
| Output | Retention prediction, chromatogram, RI comparison, system suitability, warnings, and report export. | Use to evaluate whether the method is plausible before lab work. |
Tutorial Notes
- Start with a known method template or conservative oven program for unfamiliar analytes.
- Check whether the maximum oven temperature and runtime are realistic for the column and analyte volatility.
- Use the resolution matrix before accepting a mixture method; single good retention time is not enough for a separation.
- Compare predicted and experimental retention index values when reference RI data is available.
ML Model / Computation Used
| Model or method | What it predicts | Implementation details |
|---|---|---|
| Retention-index regressors | GC retention index / retention behavior by column-phase group. | Uses joblib artifacts for non-polar RI and SH-Stabilwax RI models under chemrytgc_models/retention_index. |
| Mass-spectrum neural model | EI-style mass spectrum scouting for fragment-pattern review. | Uses a PyTorch MLP artifact named spectrum_mlp.pt under chemrytgc_models/mass_spectrum. |
Good Practice
GC outputs are method-development support. Validate final methods with standards, blanks, column suitability checks, carryover checks, and laboratory system suitability criteria.
Reference Used
This Tutorial page was prepared from the ChemrytLabs reference module: ChemrytGC.