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 

• RATE.EXE demo of Chromulator version 2 with graphical user interface for input/output
• MS-DOS version of the RATE.EXE demo package (version 1.1)
• Windows version of the RATE.EXE demo package (verion 1.1).
• A small utility (Windows version) that I wrote to calculate total peak area (area under a concentration vs. curve).

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).

• Rate.exe

This software can be used to simulate isocratic elution using Langmuir isotherm or the ion-exchange type stoichiometic isotherm. Step change in mobile phase is also allowed. Mobile phase can contain a modifier. Displacement can use a reversed flow direction.
 
 
• Kinetic.exe

Instead of using Langmuir isotherm, the second-order kinetics is used. This software can also be used to simulate size-exclusion chromatography.
 
• Gradient.exe

This software can be used to simulate gradient elution. It uses the eluite-modulator relationship proposed by Melander, et. al. Different kinds of gradient can be used: Linear, nonlinear or stepwise.
 
 
• Affinity.exe

This software simulates the three stages (loading, wash and elution) in affinity chromatography. Elution can use an inhibitor.
 
 
• Raterfc.exe

This is the same as Rate.exe, except that it is for Radial Flow Chromatography (RFC).

It is beneficial for the understanding of the software if read my chromatography modeling book or my publications dealing with chromatography modeling. The software source codes can be modified to accommodate different initial concentration conditions inside the column, different feed profiles at the column inlet and different isotherms. Here is a document (in Adobe Acrobat format) explaining how to change the Fortran source code RATE.FOR for Rate.exe. All the source codes can be modified (by adding a few print statements) to output concentration profiles inside the column which show the peak migration patterns. The figure below shows the concentration profiles inside the column bulk-fluid phase. It corresponds to the simulated chromatogram at the top of this web page. The faster peak (component 1) has larger peak areas because it has fewer molecules absorbed in the stationary phase compared to component 1. The downloadable demo package (Windows version 1.1) above contains the simulator that was used for the figure.


 

For commercial uses, a license fee is required. (Researchers from commercial companies are not eligible for free software.) Academic users wishing to obtain source codes in addition to free executables will be treated as commercial buyers. However, discounts may be offered through negotiations.

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*** Copyright Agreement for Chromulator Software (Academic Version)***

1. The user agrees not to release the codes to anyone outside his/her research group, and further agrees not to use or develop the codes for commercial purposes without permission from Tingyue Gu.

2. The user agrees to mention that the codes were written by Tingyue Gu in publications produced with the help of the codes. These codes are provided "AS IS," and the author makes no warranties, expressed or implied.

 ********** End of Copyright Agreement **********

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(Graduate students cannot request the software. Their advisor must sign the copyright agreement.)

Please e-mail the Copyright Agreement to . You can also send it via air mail to:
Professor Tingyue Gu
Deptartment of Chemical Engineering
Ohio University
Athens, Ohio 45701, USA.
740-593-1499
 

Thank you for your interest.

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