Tingyue Gu's Chromatography Simulation Home Page

(Chromulator Version 1.1 and Version 2.0)

This web page discusses the use and distribution of Chromulator (Chromatography Simulator) software covered in the book entitled "Mathematical Modeling and Scale-up of Liquid Chromatography"  (Corrections are here) by Tingyue Gu, Springer Verlag, Berlin-New York, 1995. The book is currently out of print. The publish will start printing again only when they accumulate enough back orders. All the Fortran codes described in the book are now available in the form of MS-DOS or Windows executables (.EXE files). They no longer use IMSL. I adopted a public domain ODE solver (with permission from its authors) from http://www.netlib.org/. Chromulator executables are distributed as free software to academic users for noncommercial applications. Commercial applications require a fee (see below). Several Fortune 500 companies have licensed Chromulator. Chromulator has also been licensed by some private industrial consultants. It has been proven useful in product development and process optimization. Researchers in several dozen universities in more than a dozen countries worldwide have used Chromulator in teaching and research. 

Chromulator v. 1.1 and v. 2.0  run much faster than their predecessors. For example, RATE.EXE is now 3-4 times faster than version 1.0. The minimum hardware requirement for Chromulator is a Pentium PC. Chromulator runs on today's PII, PIII and P4 computers very fast for chromatograms that are not extremely stiff.

The RATE.EXE demo package is a limited version of RATE.EXE. You will not be able to change the preset values of PeL=500, eta=5, Bi=5 and tmax=5. Otherwise, this RATE.EXE is fully functional. It is very easy to run RATE.EXE. Type rate.exe and the calculation will start. Type rate.exe > output.txt to run and save the results to output.txt file. The new Chromulator version 2.0 is even more convenient. Input and output are both on the screen. 

Downloadable demo packages 

Chromulator version 2 (picture 1, picture 2) is available to you via the internet if you e-mail me the copyright agreement below. For non-academic researchers, a license fee is required. Details are below. 

The following papers contain useful information on the evaluation of parameters for the models:
Z. Li, Y. Gu and T. Gu, "Mathematical Modeling and Scale-Up of Size Exclusion Chromatography." Biochemical Engineering J., 2, 145-155 (1998). (PDF file, 308KB, user=guest, password=guest)
T. Gu and Y. Zheng, "A Study of Scale-Up of Reversed-Phase Liquid Chromatography." Separation and Purification Technology, 15, 41-58 (1999). (PDF file, 954 KB, user=guest, password=guest)

The figure on the left below (from Li et al., 1998) shows an example of a priori prediction in low-pressure preparative size exclusion chromatography. The figure below on the right  from T. Gu, K.-H. Hsu and M.-J. Syu, “Scale-Up of Affinity Chromatography for Purification of Enzymes and Other Proteins,” Enzyme and Microbial Technology, 33, 433-437 (2003) (PDF file, user=guest, password=guest) shows an example for low-pressure preparative affinity chromatography. The solid and dashed lines in the figure are a priori predictions from AFFINITY.EXE. The loading, washing and elution stages are predicted by simulation accurately. Chromulator seems well suited for the simulation of low pressure columns with considerable mass transfer effects.

The example below (from Gu and Zheng, 1999) is for reverse-phase gradient elution of human growth hormone and its analog on a C4 high pressure preparative column.

Experimental chromatogram and predicted dimensionless concentration profiles are compared in the figures below for gradient elution of four proteins using hydrophobic interaction chromatography (high pressure) (Truei, Y.-H., Gu, T., G.-J. Tsai, and G. T. Tsao, "Large-Scale Gradient Elution Chromatography," in Advances in Biochemical Engineering/Biotechnology, Vol. 47, Springer-Verlag, New York, 1992) (PDF file, user=guest, password=guest).

The following packages are available: