Prerequisite: Load The Molecule From ChemrytIQ

Before opening ChemrytTGA, 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 ChemrytTGA Does

ChemrytTGA supports structure-aware thermal stability screening with molecule descriptors, heating overlays, lab artifact controls, formulation tables, predicted TGA/DTG behavior, decomposition stages, graphing, kinetics, desolvation, phase, vapor, and visualization utilities.

Structure-aware prediction

Draw or load a molecule and review molecule summary plus descriptor snapshot.

Thermal method

Set heating rates, atmosphere, sample mass, artifact controls, and formulation components.

Advanced analysis

Use decomposition, formulation, fragments, kinetics, desolvation, phase, vapor, oxidation, gas phase, graphing, and coplot utilities.

Quick Workflow

Load or draw the target structure and confirm the molecule summary and descriptor snapshot.
Set TGA conditions such as heating rate, atmosphere, sample mass, temperature range, and artifact controls.
Add formulation components and weight percentages when the prediction represents a mixture or dosage form.
Run prediction and review mass-loss curve, DTG behavior, decomposition stages, residue, warnings, and summary.
Use advanced panels for kinetics, desolvation, phase behavior, vapor/headspace, oxidation, fragments, or graph overlays when relevant.
Export or print a prediction summary with the curve, method settings, and assumptions.

Main Areas

Area	What to enter or review	When to use it
Molecule and descriptors	Structure editor, SMILES, molecule summary, and descriptor snapshot.	Use to define the thermal target.
Conditions	Heating rates, atmosphere, sample state, lab artifact controls, and formulation table.	Use to describe the TGA method.
Analysis	TGA/DTG curves, decomposition stages, kinetics, desolvation, phase, vapor, oxidation, fragments, and visualization tools.	Use to interpret thermal behavior and risks.

Tutorial Notes

Start with a single heating rate before adding overlays; it makes the base prediction easier to read.
Use formulation rows only when excipients or blend components materially affect the expected mass-loss profile.
Check decomposition stage ranges and residue alongside the curve shape, not as isolated numbers.
Use kinetics or desolvation tools only when you have enough experimental context to support those assumptions.

ML Model / Computation Used

Model or method	What it predicts	Implementation details
ChemrytTGA public baseline model	Thermal onset/decomposition tendencies and public-data thermal screening signals.	The baseline_model.json package is trained from public datasets including MOF thermal labels, ALD precursor records, ILThermo decomposition records, OpenEI curves, and digitized TGA onsets. Reported test performance includes ILThermo decomposition R2 about 0.51; other baseline tasks are weaker and should be treated as screening only.
Thermal analysis helper models	Kinetic, desolvation, compatibility, vapor, oxidation, phase, and formulation panels.	These panels mainly use rule-based, group-contribution, curve-fitting, and physical/heuristic calculations around the baseline thermal model.

Good Practice

TGA predictions are screening outputs. Confirm stability, decomposition, desolvation, and safety conclusions with measured TGA/DSC data and qualified thermal-analysis review.

Reference Used

This Tutorial page was prepared from the ChemrytLabs reference module: ChemrytTGA.