Molecule Information

Structure input

Extracted SMILES

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

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Experiment Parameters

Prediction setup

Technique

Prediction Mode

Sample Type

Solvent

pH

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.

Calibration

Fit standards

Quantitation

Standard addition

Calibration

Nonlinear fit

Maintenance

Lamp life projection

Sequence

Synthetic analytical sequence

Method

Spectral interference

QC

Drift correction

Method

Bounded optimizer

Validation

LOD / LOQ

Validation

SQC rules

Audit

ChemrytAAS

Structure input

Current run snapshot

Prediction setup

Predicted absorption result

Method summary

Model summary

Predicted spectrum

Fit standards

Equation

Standard addition

Equation

Nonlinear fit

Rational model

Lamp life projection

Projection

Synthetic analytical sequence

Preview

Spectral interference

Suggestions

Drift correction

Corrected preview

Bounded optimizer

Best set

LOD / LOQ

SQC rules

Rules

Signed local event

Entry hash

Import MOL