Compare
Compare breakthrough times across experiments under stated conditions.
Dynamic adsorption · DataChem Python tool
From breakthrough curves to mass-transfer parameters
A scientific tool developed by DataChem to process your measurements, fit an adsorption model and produce results to interpret with your team.
The DataChem tool
Developed in Python, this tool runs the steps of breakthrough analysis using a configuration defined for the experiment. It is used within a service and can be adapted to a laboratory or R&D team’s needs.
Data → Model → Parameters → Report
- Input data
- CSV file: time and absolute or normalised outlet concentration. Experimental settings include flow rate, temperature, pressure, inlet composition, adsorbent mass and bed geometry.
- Preparation
- Reading selected columns, removing incomplete rows, sorting by time and conversions according to configured units.
- Modelling
- Fixed-bed column model with a Langmuir or Sips isotherm, LDF kinetics and axial dispersion. Fitting of kLDF and, depending on configuration, time shift; equilibrium parameters can be held fixed.
- Parameters & figures
- Calculation of breakthrough times, integrated capacities and fitting error. Experiment/model comparison plots and result tables.
- Exports & reports
- CSV exports and PNG figures. Scripts also assemble available results into HTML reports or Word-readable documents, depending on the enabled stages.
Calculations run after configuration. Units, assumptions, fixed or fitted parameters and convergence checks remain subject to scientific review. A generated report must be reviewed before delivery.
Measurements compared with the model
The figure shows a Sips-LDF fit to a CO₂ breakthrough curve. Points represent measurements and the line is the fitted model response.
Indicators tied to this fit
| Indicator | Measurement | Model |
|---|---|---|
| Breakthrough at 5% of C/C₀ | 2.31 min | 2.20 min |
| Breakthrough at 50% | 2.61 min | 2.64 min |
| Breakthrough at 95% | 3.39 min | 3.33 min |
| kLDF | — | 0.230 s⁻¹ |
| RMSE | — | 0.0518 mol/m³ |
Rounded values from the summary corresponding to the figure. RMSE is expressed in concentration units, while the figure displays C/C₀.
A useful fit, with a defined scope
The model describes the main transition. A discrepancy remains at the plateau. The 5% threshold is predicted about 7 seconds before the measurement; this difference matters for interpretation.
kLDF is an effective parameter estimated within this model. It does not by itself separate all mass-transfer resistances. The fit includes a time shift of about 94 seconds, which must be examined alongside measurement delays and apparatus volumes.
This comparison is a fit to the analysed data, not independent validation. Prediction at another flow rate, temperature or composition requires additional checks.
What your team can take away
Diagnose
Examine curve shapes, model discrepancies and parameter sensitivity.
Plan the next step
Select additional experiments to test transport hypotheses.