chromworks introduction
DESCRIPTION
ChromWorks - the software that create a unique usefulness in preparative and continuous chromatographyTRANSCRIPT
CHROMWORKS “Create a unique usefulness in continuous chromatography”
Copyright © 2011 ChromWorks, Inc.
in Pharma
www.chromworks.com
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
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
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
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
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
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
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
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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
Source: www.ampacfinechemicals.com www.chromworks.com
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
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
{ 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
{ 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
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
{ 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
{ 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
{ 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
{ 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
{ 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
{ 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.
After Estimation
Before Estimation
www.chromworks.com
{ 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
{ 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
{ 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
{ 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
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
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
{ 2-2-2-2 SMB Simulation }
www.chromworks.com
{ 1-1.5-2-0.5 VARICOL Simulation }
www.chromworks.com
{ ChromWorks Simulation on Excel }
www.chromworks.com
{ Non-Langmuirian Chromatogram }
www.chromworks.com
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
Contact Information
ChromWorks Website: www.chromworks.com
Support email: [email protected]
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