Chapter 6. Modeling and Determination of Model Parameters

  1. Prof. Dr.-Ing. Henner Schmidt-Traub
  1. Dipl.-Ing. M. Michel1,
  2. Dr.-Ing. A. Epping2,
  3. Dr.-Ing. A. Jupke3

Published Online: 12 APR 2005

DOI: 10.1002/3527603484.ch6

Book Title

Preparative Chromatography: of Fine Chemicals and Pharmaceutical Agents

Preparative Chromatography: of Fine Chemicals and Pharmaceutical Agents

Additional Information

How to Cite

Michel, M., Epping, A. and Jupke, A. (2005) Modeling and Determination of Model Parameters, in Preparative Chromatography: of Fine Chemicals and Pharmaceutical Agents (ed H. Schmidt-Traub), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527603484.ch6

Editor Information

  1. Universität Dortmund, Fachbereich Bio- und Chemieingenieurwesen, Lehrstuhl für Anlagentechnik, Emil-Figge-Str. 70, 44221 Dortmund, Germany

Author Information

  1. 1

    University of Dortmund, Department of Biochemical and Chemical Engineering, Chair of Plant and Process Design, 44221 Dortmund, Germany

  2. 2

    BP Köln GmbH, Betriebstechnik, Postfach 75 02 12, 50754 Köln, Germany

  3. 3

    Bayer Technology Services GmbH, Process Design, 51386 Leverkusen, Germany

Publication History

  1. Published Online: 12 APR 2005
  2. Published Print: 26 JAN 2005

ISBN Information

Print ISBN: 9783527306435

Online ISBN: 9783527603480

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CHAPTER TOOLS

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Keywords:

  • preparative chromatography;
  • modeling;
  • determination of model parameters;
  • models for single chromatographic columns;
  • modeling HPLC plants;
  • numerical methods;
  • parameter determination;
  • validation of column models;
  • modeling of SMB processes

Summary

This chapter contains sections titled:

  • Introduction

  • Models for Single Chromatographic Columns

    • Classes of Chromatographic Models

    • Derivation of the Mass Balance Equations

      • Mass Balance Equations

      • Convective Transport

      • Axial Dispersion

      • Intraparticle Diffusion

      • Mass Transfer

      • Adsorption Kinetics

      • Adsorption Equilibrium

    • Ideal Equilibrium Model

    • Models with One Band-broadening Effect

      • Equilibrium Dispersive Model

      • Transport Model

      • Reaction Model

    • Lumped Rate Models

      • Transport Dispersive Model

      • Reaction Dispersive Model

    • General Rate Models

    • Initial and Boundary Conditions of the Column

    • Stage Models

    • Assessment of Different Model Approaches

    • Dimensionless Model Equations

  • Modeling HPLC Plants

    • Experimental Set-up and Simulation Flowsheet

    • Modeling Extra Column Equipment

      • Injection System

      • Piping

      • Detector

  • Numerical methods

    • General Solution Procedure

    • Discretization

  • Parameter Determination

    • Parameter Classes for Chromatographic Separations

      • Design Parameters

      • Operating Parameters

      • Model Parameters

    • Determination of Model Parameters

    • Evaluation of Chromatograms

      • Moment Analysis and HETP Plot

      • Parameter Estimation

      • Peak Fitting Functions

    • Detector Calibration

    • Plant Parameters

    • Determination of Packing Parameters

      • Void Fraction and Porosity of the Packing

      • Axial Dispersion

      • Pressure Drop

    • Isotherms

      • Determination of Adsorption Isotherms

      • Determination of the Henry Coefficient

      • Static Methods

      • Dynamic Methods

      • Frontal Analysis

      • Analysis of Disperse Fronts (ECP/FACP)

      • Peak-maximum Method

      • Minor Disturbance/Perturbation Method

      • Curve Fitting of the Chromatogram

      • Calculation of Mixture Behavior from Single Component Data

      • Data Analysis and Accuracy

    • Mass Transfer

  • Validation of Column Models

  • Modeling of SMB Processes

    • Process Principle

    • SMB Process Models

    • TMB Model

    • Comparison between TMB and SMB model

    • Process and Operating Parameters

    • Experimental validation

      • Introduction

      • Results

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