ChemrytAAS

Automatic absorption spectroscopy predictor for structure-aware desktop analysis and future ML model drop-in.

ChemrytAAS workspace ready. Draw a molecule, adjust parameters, and predict the spectrum.

Molecule Input

Structure editor

Extracted SMILES

SMILES updates automatically after structure edits and is used as the prediction seed.

Preparing JSME editor...

Prediction Summary

Current run snapshot

Predicted Main Peak --

Confidence Score --

Peak Count --

Model Status --

Generated SMILES --

Output Section

Predicted absorption result

Predicted main peak --

Intensity score --

Confidence score --

Method summary

Technique--
Solvent--
Range--
Secondary peaks--

Model summary

Model status--
Peak count--
Generated SMILES--

Experiment Parameters

Prediction setup

Technique

Prediction Mode

Sample Type

Solvent

Ionic Strength

Buffer Type

Concentration Value

Concentration Unit

Path Length Value

Path Length Unit

Temperature Value

Temperature Unit

Instrument Type

Wavelength Start

Wavelength End

Step Size

Scan Speed

Baseline Correction

Smoothing

Molecule State

Aggregation Tendency

Output X Unit

Output Y Axis

Export Format

Known Lambda Max

Known Absorbance Max

Show lambda max Show secondary peaks Show confidence score

Notes

Graph Panel

Predicted spectrum

Hover the curve to inspect wavelength and absorbance values. The mock engine remains deterministic for identical inputs.

Run a prediction to view the generated absorption spectrum.