ChromWorks Introduction

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ChromWorks - the software that create a unique usefulness in preparative and continuous chromatography

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ChromWorks Introduction

  1. 1. CHROMWORKS in Pharma “Create a unique usefulness in continuous chromatography” Copyright © 2011 ChromWorks, Inc.www.chromworks.com
  2. 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 Informationwww.chromworks.com
  3. 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 chromatographywww.chromworks.com
  4. 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. 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. 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 Informationwww.chromworks.com
  7. 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 analysiswww.chromworks.com
  8. 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 consumptionwww.chromworks.com
  9. 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 Source: www.ampacfinechemicals.comwww.chromworks.com
  10. 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 Informationwww.chromworks.com
  11. 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 optimizationwww.chromworks.com
  12. 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 Chromatographywww.chromworks.com
  13. 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 studywww.chromworks.com
  14. 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 Informationwww.chromworks.com
  15. 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. 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. 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. 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. 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. 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 Estimationwww.chromworks.com
  21. 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 Samplewww.chromworks.com
  22. 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. 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. 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 temperaturewww.chromworks.com
  25. 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 Informationwww.chromworks.com
  26. 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 Informationwww.chromworks.com
  27. 27. { 2-2-2-2 SMB Simulation }www.chromworks.com
  28. 28. { 1-1.5-2-0.5 VARICOL Simulation }www.chromworks.com
  29. 29. { ChromWorks Simulation on Excel }www.chromworks.com
  30. 30. { Non-Langmuirian Chromatogram }www.chromworks.com
  31. 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/lCOUzCxxI10www.chromworks.com
  32. 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.comwww.chromworks.com

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