Prerequisite: Load The Molecule From ChemrytIQ

Before opening ChemrytAAS, 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 ChemrytAAS Does

ChemrytAAS is a desktop-style absorption spectroscopy workspace. Users can draw or import a molecule, generate a SMILES seed, define experimental conditions, and predict an absorption spectrum with a peak summary and confidence-style output.

Structure input

Draw a molecule, load a sample, import a MOL block, or load context from ChemrytIQ before prediction.

Experiment setup

Choose technique, prediction mode, sample type, solvent, concentration, path length, temperature, instrument, and scan range.

Method support

Use calibration, standard addition, nonlinear fitting, interference checks, drift correction, LOD/LOQ, SQC rules, and audit logging panels.

Quick Workflow

Load or draw a molecule. Use the structure editor, sample loader, ChemrytIQ transfer, or MOL import. Confirm the generated SMILES updates after the structure is ready.
Set the prediction mode. Choose whether you need a single peak summary, full spectrum, or both.
Define sample conditions. Select sample type and solvent, then enter pH, ionic strength, buffer, concentration, path length, and temperature when relevant.
Set instrument and scan details. Choose the instrument type, wavelength start/end, step size, scan speed, baseline correction, and smoothing level.
Run Predict Spectrum. Review the prediction summary, main peak, confidence score, peak count, model status, generated SMILES, and chart output.
Use support panels as needed. Open calibration, standard addition, interference, drift, optimization, validation, SQC, or audit panels for analytical follow-up.

Main Inputs

Area	Common fields	Why it matters
Molecule	Structure editor, MOL import, sample load, SMILES extraction.	The structure is the prediction seed, so confirm it before running the model.
Technique	UV-Vis, visible, near-IR, or custom technique settings.	Controls the spectral region and interpretation frame.
Sample	Solution, solid, thin film, gas, solvent, pH, ionic strength, buffer.	Absorption behavior can shift with matrix and sample environment.
Acquisition	Wavelength range, step size, scan speed, baseline correction, smoothing.	Determines the resolution and practical shape of the predicted spectrum.

Analysis Panels

Calibration

Build a response curve from standards and use it to estimate concentration from absorbance.

Standard addition

Handle matrix-heavy samples by adding known standards and estimating the original analyte level.

Nonlinear calibration

Use when the response does not behave well as a simple straight-line calibration.

Interference

Check whether selected analytes, wavelengths, or matrix elements may affect interpretation.

Drift correction

Use QC observations to adjust result sequences when instrument response changes over time.

Validation and QC

Estimate LOD/LOQ from blank response, review SQC rules, and record signed local audit events.

ML Model / Computation Used

Model or method	What it predicts	Implementation details
Lambda max model artifact	Absorption wavelength tendency for the input structure.	The module includes a joblib artifact named `lambda_max_model.joblib` and RDKit featurization helpers. The active prediction API also applies deterministic structure/method-based peak simulation and signal processing for the full spectrum output.
Signal-processing and calibration helpers	Smoothing, baseline-style processing, calibration, standard addition, LOD/LOQ, drift, and QC support.	These panels use analytical calculations and local audit/session logic around the prediction result, not separate ML models.

Good Practice

Treat predicted spectra and calculated method metrics as decision support. Confirm important analytical methods with standards, blanks, matrix checks, instrument qualification, and laboratory validation before using results for regulated or release decisions.

Reference

This help document was prepared from the live ChemrytAAS module page: https://www.chemryt.com/lab/ChemrytAAS/.