Extracted SMILES

Demo molecule: toluene. You can replace it with any custom structure.

Analyte Awaiting structure

Carbon count Pending analysis

Polarity flag Pending analysis

Structure summary No molecule detected yet.

Optimization Objective Scouting fitness: separation, runtime, overload

Goal Resolution Speed Target Rs Max min Max C

GC Method Conditions

Method Setup

Method preset

Preset values can be edited after they are applied.

Column phase

GC x GC mode Two-dimensional simulation

Secondary phase

Modulation period (s)

Carrier gas

Inlet mode

Detector

Temperature program mode

Column length (m)

Internal diameter (mm)

Film thickness (um)

Initial oven temperature (deg C)

Final oven temperature (deg C)

Ramp rate (deg C/min)

Initial hold time (min)

Final hold time (min)

Flow rate (mL/min)

t_m: -- u: -- ramp u: -- viscosity: --

Injector temperature (deg C)

Detector temperature (deg C)

Split ratio

Injection volume (uL)

Injection solvent

Inlet pressure (psi)

Liner volume (uL)

n-Alkane calibration table

Use retention times from the same instrument and method. Accepted formats: C9, 4.12 or 9 4.12.

Reference RI

Experimental RI from NIST Chemistry WebBook or lab library.

Reference source

Shown with Predicted vs. Experimental comparison.

ChemrytGC

Method Setup

Predicted GC result

Method summary

Molecule summary

Prediction note

System suitability

Warnings

EI 70 eV fragment scout

Predicted vs. experimental RI

Resolution score matrix

Simulated chromatogram