Tingyue Gu's Chromatography Simulation Home Page

(Chromulator Version 1.1 and Version 2.x)

LCbook2nd

Chromulator (Chromatography Simulator) has been licensed by chemical, pharmaceutical, and biotechnology companies such as 3M, Merichem, Pfizer, Amgen, Genentech, Chiron, Wyeth BioPharma, Novo Nordisk, Millipore, Nippon Rensui, Johnson Matthey of UK, IDEC Pharmaceutical, Schering Plough Research Institute, Vertex Pharmaceuticals. It is used in product development and manufacturing with proven results. I got comments like "Your model saves us a lot of experimental time and increases our R&D productivity tremendously." Chromulator has also been licensed by a large number of academic institutions in over 32 countries. Chromulator V. 2.0 can be conveniently used to study the effects of various parameters in liquid chromatography by overlapping two sets of chromatograms. Free mass transfer parameter estimation utilities (Excel spreadsheet and soon-to-be released Windows version) are available upon request. Chromulator-IEX, a dedicated ion-exchange simulator for simple as well as complicated ion-exchange operations will be released in the coming weeks.  Dr. Tingyue Gu has in-depth knowledge in the dynamics of liquid chromatography as well as industrial experience in the bioseparations area. He is available for consulting jobs dealing with the development of chromatography media and operations, trouble-shooting and validation of existing systems, etc.  

This web page discusses the use and distribution of the chromatography software covered in the book entitled "Mathematical Modeling and Scale-up of Liquid Chromatography – with Application Examples (2nd Edition)"  by Tingyue Gu, Springer Verlag, Berlin-New York, 2015. The original (1st edition) was published in 1995. The 2nd edition (217 pages total, 76% longer than the 1st edition) has much more details on how to evaluate parameters and how to use Chromulator with application examples. All the Fortran codes described in the book are available in the form of MS-DOS or Windows executables (.EXE files). They no longer use IMSL. I adopted a public domain ODE solver called DVODE 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 of Chromulator require a fee (see below). 

Chromulator runs on today's personal computers in a fraction of a second or just a few seconds for typical simulation runs. Comments regarding the isotherm units used in Chromulator are here. A small utility (Windows version) that I wrote to calculate total peak area (area under a concentration vs. time curve). Download here.

Chromulator-IEX software for ion-exchange information is here   Chromulator-IEX is not included in the free academic edition of Chromulator. E-mail me to find out how to get it by paying a licensing fee or through a sponsored research agreement.

 

Download Chromulator software: Chromulator 2.x Academic Edition.  Password required for installation. Please fill out copyright agreement below. Chromulator 2.2 fixed the Gradient simulator Index input field (deleted because it is not needed for the simulator) confusion in Version 2.1. Employees of commercial companies must use the commercial edition that requires a license fee.

The following papers contain useful information on the evaluation of parameters for the models:
1. 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) 
2. 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)
3. 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)

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 Gu et al, 2003) shows an example for low-pressure preparative affinity chromatography. The solid and dashed lines in the figure are a priori predictions from AFFINITY simulator. 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).


The following packages are available:

It is similar to Rate.exe, except that the packing particles are cored beads (a.k.a. pellicular beads with an inert core). This simulator became available in Chromulator Version 2.1.

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.

 

Chromulator is free for academic uses. To obtain the software, please fill out the copyright agreement below. 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 Version 2.x Software (Free Academic Version)***

1. The user agrees not to release the software to anyone outside his/her research group, and further agrees not to use the software for commercial purposes without paying a licensing fee.

2. The user agrees to mention that the software was developed by Tingyue Gu in publications produced with the help of the software. The software is provided "AS IS," and the author makes no warranties, expressed or implied.

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

I hereby certify that I agree to the Copyright Agreement above.
Signature and date:

 Name and job title:

Official web page showing e-mail address and job title:

 Postal Mail Address:

 Phone and e-mail:

Please download Chromulator 2.x (Academic Edition). Run it to get your ID number. This is a number such as “-330” or “150” and so on.  Do not skip the negative sign if it is there.

Windows7/8 installation: You must run the installation file as the administrator. Just right click on the installation .exe file and then choose “Run as administrator.” Another way is to install Chromulator in Safe Mode. (Uninstallation can be done using the two methods as well.)

My PC ID number shown by Chromulator is ________ (needed to create a password for a successful installation)
I listed an official web link that verifies my title and e-mail address __Yes
Instead of giving a web link, I enclosed my business card __Yes
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(A graduate student cannot request the software. His/her advisor must sign the copyright agreement.)

Request of free Academic Edition without a copyright form will not be honored. If you do not qualify for the free academic version, please do not waste time by filling out this form. It will be ignored.  If you miss the negative sign in the Group ID number when it exists, your password will not work.

Please do not ask me questions about how to run the software unless you have read the 2nd edition of my LC simulation book (see above). The book explains the simulators and shows various examples including parameter calculations.

Please e-mail the Copyright Agreement to gu@ohio.edu. 

Thank you for your interest.

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