DSPX simulation software user in front of an Äkta system

ChromX

The DSPX unit operation for liquid chromatography

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ChromX – liquid chromatography simulation in DSPX

ChromX is a unit operation within our disruptive simulation software DSPX. ChromX enables the computer-based development of preparative liquid chromatographic downstream processes. The software relies on the simulation of mechanistic models, describing chromatographic systems. It runs as a unit operation within DSPX, turning your computer into a virtual process development lab.

ChromX – liquid chromatography simulation in DSPX

ChromX is a unit operation for simulating liquid chromatography within the DSPX suite, enabling optimization, investigation and a fundamental understanding of separation performance. ChromX synthesizes digital twins by employing mechanistic models, describing the underlying thermodynamic, kinetic and hydrodynamic phenomena to explain the complex, emergent behavior of chromatographic processes. By establishing this basis, ChromX can perform experiments in silico to assess process robustness, investigate deviations, determine optimal conditions and truly understand the process.

As it is based on established principles, this approach enables the extrapolation and prediction of unseen process conditions from few efficient calibration experiments. These models can describe the full range of chromatography chemistries, modes of operation, adsorber formats and molecule classes relevant to biopharmaceutical chromatography. ChromX can simulate a plethora of mechanistic model formulations, from equilibrium-dispersive through to the full General Rate Model and has a wide collection of adsorption models, including linear up and cutting edge colloidal models, so no matter how complex the process at hand, we have the necessary tools.

Snapshot of ChromX video
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Defining your chromatography system – from buffer vessels to outlet

The flow paths of chromatography skids and columns are varied in consideration of the manufacturer, scale and any customization. This is of particular importance during process scale-up, in which the flow path of a lab-scale system and that of a production skid are entirely different, perhaps manifesting themselves in increased dispersion, holdup in bubble traps or mixers, and a real difference in peak position, shape and resolution.

By simulating every component of the flow path, from the inlets of buffer lines, through a myriad of mixers, valves and sensors all the way to the sample outlet, ChromX is able to predict the impact of changes in apparatus through simple calibration experiments. This also means that changes in fluid paths during a separation, such as when using a sample pump during column loading and system pumps for buffer applications, can be easily understood and simulated through ChromX’s native functionality.

Depiction of DSPX_chrom_flowchart_paths

Rapid method and result extraction from UNICORN™ log files

DSPX – ChromX facilitates the quick and easy import of methods run on ÄKTA™ systems as well as the resulting chromatograms directly into the model project. To this end, DSPX utilizes UNICORN™’s native output files in .res or .zip format or data exported to Excel™ files. This allows the rapid synthesis of the experimental method into an in silico model, with experimental results also introduced for ease of model calibration. The remaining information concerning system and column parameters as well as feed and buffer compositions can then be specified to complete the process.

Depiction of DSPX import wizard

ChromX: Complex mechanistic model selection made simple

ChromX facilitates the selection of respective chromatography models through an intuitive decision tree structure. This ensures models are as simple as possible, whilst as complex as required. Decisions concern such clear criteria as:

  • Chromatography chemistry (IEX, HIC, etc)
  • Adsorber format (packed bed, membrane etc.)
  • Other process factors (pH, or adsorption non-idealities)
  • Transport resistances (slow mass transfer, etc)

Based on the user’s choices, ChromX then suggests the chromatography model that best suits the process.

Depiction of DSPX ChromX workflow model selection

Yamamoto - analytic calibration first

Analytical approaches, such as Yamamoto’s method, are included within ChromX to provide initial estimates of unknown parameters in an efficient manner. The Yamamoto method is based on a linearization of the SMA isotherm and can be applied to several linear gradient elutions with column loading corresponding to the linear range of the isotherm. The charge and equilibrium parameters are easily determined in ChromX by selecting peak retention volumes and ChromX processes the gradient slope and salt concentration at these maxima into the critical parameters.

Depiction of DSPX ChromX Yamamoto workflow

Try DSPX!

If you are interested in using DSPX for commercial purposes, please fill in the contact form below. We’ll get in contact with you to plan the individual implementation in your organization. If you’d like more information about the DSPX license model, special features and pricing or if you’d like to receive a free trial version of DSPX, please don’t hesitate to contact us.

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