ChromWorks Introduction
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Chromworks is a software tool designed for modeling, simulating, and optimizing continuous and preparative chromatography processes in the pharmaceutical industry. It addresses various challenges in chromatography, including process design, equilibrium modeling, and operational efficiency, while providing an easy-to-use interface and robust solver capabilities. The software enhances productivity through features like dynamic estimation and interoperability with Microsoft Excel for automation.
ChromWorks Introduction
- 1. CHROMWORKS in Pharma “Create a unique usefulness in continuous chromatography” Copyright © 2011 ChromWorks, Inc. www.chromworks.com
- 2. CONTENTS Introduction Challenges in Continuous Chromatography Process ChromWorks for “Useful” Toolbox in Modeling and Simulation The Software Features and Capabilities Live Demonstration YouTube Movies and Contact Information www.chromworks.com
- 3. Introduction ChromWorks is a computer modeling software for simulation, design, analysis and optimization of continuous and preparative chromatography processes: • Simulated Moving Bed (SMB) • VARICOL • Intermittent SMB • Bio-chromatography† • Refining SMB (Parex, Eluxyl)† • Batch elution/gradient chromatography www.chromworks.com
- 4. ChromWorks has sub-systems based on industry domain and the specific type of chromatography application. • Pharmaceuticals (Small molecules, e.g. Enantiomers) • Bio-Pharmaceuticals (Large molecules, e.g. Proteins)† • Petrochemicals (Bulk hydrocarbons, e.g. Xylenes)† www.chromworks.com
- 5. ChromWorks in Pharma is a dedicated modeling system for manufacturing chromatography processes in Pharmaceuticals. It covers following use-cases based on demands: • Process design (Triangle Theory) • Design parameter acquisition (ECP and Dynamic estimation) • Equilibrium • Mass transfer • Dispersion • Process simulation (SMB,VARICOL, Intermittent SMB) • Quality by Design analysis (Temperature/Solvent Gradients) www.chromworks.com
- 6. CONTENTS Introduction Challenges in Continuous Chromatography Process ChromWorks for “Useful” Toolbox in Modeling and Simulation The Software Features and Capabilities Live Demonstration YouTube Movies and Contact Information www.chromworks.com
- 7. Challenges in the Laboratory Separation feasibility Stationary phase evaluation and solvent screening Data acquisition and analysis Anti-Langmuir behavior Adsorption equilibrium Sorption kinetics Separation factors Model-based parameter estimation Equilibrium constants Heat and mass transfer coefficients Batch column tests Pulse injection experiments Frontal analysis www.chromworks.com
- 8. Challenges in the Conceptual Design Process design Number of columns Zone configuration Valve switching method Equipment rating and model validation Column size, packing and pressure drop constraint Feed and product port arrangement Plumbing (piping/tubing) and dead volumes Process performance and productivity Product purity and recovery Solvent consumption www.chromworks.com
- 9. Challenges in the Operation Quality by Design (QbD) Extra column dead volume Non-homogeneous column set Operation temperature Solvent composition Plant data tuning and regression Property degradation in stationary phase Impurity in feed and solvent Operational safety Process revamp Design capacity adjustment Column re-conditioning Process start-up and shut-down operation Photo courtesy of AMPAC Fine Chemicals www.chromworks.com Source: www.ampacfinechemicals.com
- 10. CONTENTS Introduction Challenges in Continuous Chromatography Process ChromWorks for “Useful” Toolbox in Modeling and Simulation The Software Features and Capabilities Live Demonstration YouTube Movies and Contact Information www.chromworks.com
- 11. Differentiation! Differentiation! Differentiation! Easiest-to-use interface among peer-class simulators Software designed based upon extensive mentors provided by chromatography experts and process chemists (not by software engineers!) No need to develop a simulation flow sheet Fast simulation study Software learning curve is very short (1-2 hours will be sufficient to get started) Use highly robust solver based on Adaptive Moving Mesh to solve the first principle mathematical models Wide range of equilibrium isotherm models Interoperability with Microsoft Excel to allow various methodologies in automation and optimization www.chromworks.com
- 12. { Adaptive Mesh Refinement as PDE method } The ChromWorks solver uses the adaptive mesh refinement algorithm for spatial discretization in column model, and presents highly robust and accurate simulation. Adaptive mesh refinement is one of major differentiating features in ChromWorks Moving PDE Mesh Adaptive Mesh in 2-D In Chromatography www.chromworks.com
- 13. { Equilibrium Models Supported in Version 1.0 } Langmuir Linear Modified Langmuir Generalized Langmuir Bi-Langmuir Ideal Adsorbed Solution Theory (IAST) IAST + Langmuir IAST + Modified Langmuir IAST + Bi-Langmuir IAST + Polynomial All isotherm model can be temperature dependent for QbD study www.chromworks.com
- 14. CONTENTS Introduction Challenges in Continuous Chromatography Process ChromWorks for “Useful” Toolbox in Modeling and Simulation The Software Features and Capabilities Live Demonstration YouTube Movies and Contact Information www.chromworks.com
- 15. { SMB and VARICOL Process Models } These are top-level assumptions used in the mathematical models of SMB and VARICOL process Maximum 32 columns setup Support conventional 4 zone SMB (synchronous stepping) Support VARICOL process (asynchronous stepping) “As is” modeling for non-homogeneous column set “As is” modeling for extra column dead volumes, such as connecting tubing parts and column top/bottom voids Possible extension to more complex operational configuration (e.g. Intermittent SMB, PowerFeed, ModiCon, so on) www.chromworks.com
- 16. { Dead Volume Modeling } ChromWorks uses "As is" approach to address the system dead volume in SMB and VARICOL process. The user can model extra- column dead volumes existing in the apparatus, and simulate it all together. Using this approach, the user could understand and quantify the impact of presence of dead volume and the location. The user will then be able to adjust operating condition to meet the design constraint and process performance. www.chromworks.com
- 17. { Non-homogeneous Column Set } ChromWorks uses "As is" approach to address a non-homogeneous column set on SMB and VARICOL process performance. The user can model the packing characteristics differently for each column. Using this approach, for example, the user could understand and quantify reductions in the purity of the product streams caused by the column- to-column fluctuations of the retention times of the mixtures arising from porosity differences. www.chromworks.com
- 18. { Triangle Theory } ChromWorks’s Triangle Theory provides explicit criteria for the choice of the operating conditions of SMB units to achieve the prescribed separation of a mixture characterized by various equilibrium isotherm models. www.chromworks.com
- 19. { ECP Isotherm Estimation } In industry, the ECP (Elution by Characteristic Points) method is used extensively to obtain competitive equilibrium isotherm for enantiomers. www.chromworks.com
- 20. { Dynamic Estimation } Using the user interface that is designed for dynamic estimation, one can utilize real process model to extract design data (such as isotherm, mass transfer, and dispersion coefficients) from your experimental or plant measured data. Before Estimation After Estimation www.chromworks.com
- 21. { Gradient Operations (QbD) } ChromWorks has special functions to study the effects of temperature and solvent composition on the SMB process performance. The objective of the simulation capability of gradient operation is to investigate a possibility of improvement of separation resolution and also to execute a QbD (Quality by Design) analysis by simulate adsorption behavior at various operating conditions. “Good” Gradient Sample “Bad” Gradient Sample www.chromworks.com
- 22. { Excel Interoperability } You could use Microsoft Excel (2003, 2007 and 2010) to run ChromWorks SMB and Varicol models. It can be utilized for automation and process optimization. www.chromworks.com
- 23. { Model Tuning to Fit Data } ChromWorks provides a unique interface that allows the user to fit the model with the measured data. www.chromworks.com
- 24. { Chemicals Properties Library } Chemical Properties Library presents various thermodynamic properties for over 1500 pure components. Temperature dependent properties Liquid Mass Density Liquid Molar Density Liquid Viscosity Thermal Conductivity of the Liquid Heat Capacity of Liquid Saturated Vapor Pressure Heat of Vaporization Surface Tension Rackett Liquid Molar Volume Scalar properties Molecular weight, Normal boiling point, Acentric factor, Liquid molar volume at 298.15 K, Critical temperature, Critical pressure, Critical volume, Critical compressibility, Dipole moment, van der Waals reduced volume, van der Waals area, Refractive index, Auto ignition temperature www.chromworks.com
- 25. CONTENTS Introduction Challenges in Continuous Chromatography Process ChromWorks for “Useful” Toolbox in Modeling and Simulation The Software Features and Capabilities Live Demonstration YouTube Movies and Contact Information www.chromworks.com
- 26. CONTENTS Introduction Challenges in Continuous Chromatography Process ChromWorks for “Useful” Toolbox in Modeling and Simulation The Software Features and Capabilities Live Demonstration YouTube Movies and Contact Information www.chromworks.com
- 27. { 2-2-2-2 SMB Simulation } www.chromworks.com
- 28. { 1-1.5-2-0.5 VARICOL Simulation } www.chromworks.com
- 29. { ChromWorks Simulation on Excel } www.chromworks.com
- 30. { Non-Langmuirian Chromatogram } www.chromworks.com
- 31. ChromWorks Movies in YouTube SMB Simulation (GUI Demo) http://youtu.be/HGovvG4RPbM VARICOL Simulation (GUI Demo) http://youtu.be/DkfzQ_PHZ8E?hd=1 Run Simulation on Excel http://youtu.be/9jbYI60ZNjg?hd=1 Non-Langmuirian (Case M1) Batch Chromatography http://youtu.be/aowo1JSWpZ4?hd=1 Non-Langmuirian (Case M2) Batch Chromatography http://youtu.be/VDeJw76f8Cw?hd=1 Adaptive Mesh Refinement – Batch Chromatography http://youtu.be/lCOUzCxxI10 www.chromworks.com
- 32. Contact Information ChromWorks Website: www.chromworks.com Support email: support@chromworks.com YouTube Channel: www.youtube.com/user/chromworks Feel free to contact us if you need a trial version or more information on the software CHROMWORKS in Pharma “Create a unique usefulness in continuous chromatography” Copyright © 2011 ChromWorks, Inc. www.chromworks.com www.chromworks.com