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ChromWorks Introduction

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

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

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  • 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)
    • 4. VARICOL
    • 5. Intermittent SMB
    • 6. Bio-chromatography†
    • 7. Refining SMB (Parex, Eluxyl)†
    • 8. Batch elution/gradient chromatography
    www.chromworks.com
  • 9. ChromWorks has sub-systems based on industry domain and the specific type of chromatography application.
    • Pharmaceuticals (Small molecules, e.g. Enantiomers)
    • 10. Bio-Pharmaceuticals (Large molecules, e.g. Proteins)†
    • 11. Petrochemicals (Bulk hydrocarbons, e.g. Xylenes)†
    www.chromworks.com
  • 12. ChromWorksin Pharmais a dedicated modeling system for manufacturing chromatography processes in Pharmaceuticals. It covers following use-cases based on demands:
    • Process design (Triangle Theory)
    • 13. Design parameter acquisition (ECP and Dynamic estimation)
    • 14. Equilibrium
    • 15. Mass transfer
    • 16. Dispersion
    • 17. Process simulation (SMB, VARICOL, Intermittent SMB)
    • 18. Quality by Design analysis (Temperature/Solvent Gradients)
    www.chromworks.com
  • 19. 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
  • 20. Challenges in the Laboratory
    Separation feasibility
    Stationary phase evaluation and solvent screening
    Data acquisition and analysis
    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
    Anti-Langmuir behavior
    www.chromworks.com
  • 21. 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
  • 22. 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.com
    www.chromworks.com
  • 23. 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
  • 24. 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
  • 25. { 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
    Adaptive Mesh in 2-D
    Moving PDE Mesh
    In Chromatography
    www.chromworks.com
  • 26. { 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
  • 27. 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
  • 28. { 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
  • 29. { 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
  • 30. { 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
  • 31. { 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 isothermmodels.
    www.chromworks.com
  • 32. { 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
  • 33. { 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
  • 34. { 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
  • 35. { 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
  • 36. { 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
  • 37. { 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
  • 38. 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
  • 39. 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
  • 40. { 2-2-2-2 SMB Simulation }
    www.chromworks.com
  • 41. { 1-1.5-2-0.5 VARICOL Simulation }
    www.chromworks.com
  • 42. { ChromWorks Simulation on Excel }
    www.chromworks.com
  • 43. { Non-Langmuirian Chromatogram }
    www.chromworks.com
  • 44. 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
  • 45. 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
    in Pharma
    CHROMWORKS
    “Create a unique usefulness in continuous chromatography”
    Copyright © 2011 ChromWorks, Inc.
    www.chromworks.com
    www.chromworks.com