AnglerFish is distributed as a ZIP archive. The archive contains the program itself, example data and a user manual. You may simply extract the archive and run the program right away. Double click the 'AnglerFish.exe' to run it.

AnglerFish is distributed as a ZIP archive. The archive contains the program itself, example data and a user manual. You may simply extract the archive and run the program right away. Double click the 'AnglerFish.exe' to run it. We strongly recommend users with 64bit Windows to download 64bit version of the AnglerFish software above.

AnglerFish for Linux is distributed as a Flatpak bundle to provide maximum compatibility with various distributions. Before you begin you should make sure that you have Flatpak installed on your computer. For details how to install Flatpak on your Linux distribution please refer to this guide. Once you have Flatpak installed, it is necessary to add the Flathub repository and install the required runtime. To do so, execute the following commands in the terminal.

flatpak remote-add --if-not-exists flathub https://dl.flathub.org/repo/flathub.flatpakrepo
flatpak install flathub org.kde.Platform/x86_64/5.9

You might be asked to provide root password during the process.

Download the AnglerFish Flatpak bundle from here. If your distribution comes with a GUI interface for Flatpak, open the bundle in your file manager and follow the instructions on the screen. You can also install the bundle manually from the terminal by executing

If you would prefer to not install AnglerFish as a system-wide application, you may use the following command for a local installation isolated to your user account

AnglerFish should now be available in your applications menu. If not, check that the installation was successful by executing

You should see

among the listed applications. To run AnglerFish, enter

If you use a Qt-based desktop environment such as KDE or LXQt you are encouraged to install

package to achieve better integration with the rest of the system. The package should be provided by your distribution and available for installation through its package manager. Not installing this integration package should not have any negative effect on the functionality of AnglerFish itself.

AnglerFish for Linux is distributed as a Flatpak bundle to provide maximum compatibility with various distributions. See the 64bit version box above for installation instructions. Replace the

with

in all commands to install 32bit version of AnglerFish.

We would, however, strongly advise to use 64bit version as it offers better performance.

Simul is a series of simulation software for electrophoresis which has been continuously developing in our laboratory.

It simulates the movement of ions in liquid solutions in an electric field. It solves numerically a set of nonlinear partial differential equations and nonlinear algebraic equations describing the continuity of ionic movement and acid-base equilibria.

Simul 6.1 is a continuation of the previous version 5. It has been designed using the latest programming tools. Its code was rewritten using Qt platform with fully standard-conformant C++ and utilizes the latest MSVC or MinGW C++ compilers. The computation engine was completely redesigned in order to take full advantage of parallelization and multithreading computation. It is 5 – 15 times faster than Simul 5.

The typical use of Simul 6.1 is:

Features of Simul 6.1

Download Manual This manual is also included in Simul 6.1 package

Special version Simul 6.1 mukappa

CEval (Capillary Electrophoresis Evaluator) is a multi-platform open-source tool to aid with evaluation of experimental results obtained by Capillary Zone Electrophoresis with specific aim at Affinity Capillary Electrophoresis. CEval can perform basic evaluation of electropherograms and calculate some common parameters of peaks. Additionally, CEval can fit peaks with Haaroff - van der Linde function to allow for better estimation of migration times. Statistical evaluation of calculated results is also provided in graphical form.

Motivation

Common software for data acquisition and evaluation in capillary (zone) electrophoresis (CE) is designed for analytical and quality control applications. Peak identification, integration and calibration; calculation of separation characteristics such as peak resolution and asymmetry; or the HPLC-equivalent measures such as the number of theoretical plates are commonly available. The next step may be to gain separation parameters necessary for modelling and thus understanding of the separation processes in CE and the subsequent optimization of the separation. Alternatively, gaining the physical-chemical data from the measured electrophoregram may even be the prime interest of the user.

Both situations are typical for affinity capillary electrophoresis (ACE), which however has its additional particularities concerning data evaluation in CE. This method extends applicability of the traditional CE to complex mixtures of structurally related analytes, often enantiomers, including neutral compounds. The separation mechanism in ACE is based not only on the difference in the electrophoretic mobilities of the analytes of their own but also on their complexation with the so-called selector. Complexation constants and electrophoretic mobilities of the analyte-selector complexes are often determined. These parameters provide insight into the separation mechanism and serve for analytical method optimisations, as well as input parameters for computer simulations.

Solution

The CEval softaware provides an all-in-one open-source software solution for data evaluation in CE and ACE. When developing this software, the prime intention was to help the analysts with evaluating (possibly conditional) complexation constants and moblities of complexes from the ACE electropherogram under the 1:1 complexation stoichiometry. Such evaluations are often encountered in the related literature but remain a tedious and time-consuming process.

Additionally, reading the electromigration time from the apex of the peak, linearization of the data, ignoring viscosity effects and making conclusions without proper statistical testing are all faults that still prevail in the literature and are addressed by the CEval software.

The entire evaluation procedure consists of several steps, each of which had to be done in a separate piece of software previously:

All these steps are performed by CEval, which additionally provides the user with automatic estimates of regression parameters for the HVL-function peak fitting and the ACE nonlinear regression.

Windows version. The program is packed in a zip file together with necessary libraries (.dll files). Portable - simply unzip and run CEval.exe

Windows version. The program is packed in a zip file together with necessary libraries (.dll files). Portable - simply unzip and run CEval.exe. We strongly recommend users with 64bit Windows to download 64bit version of CEVal software above.

CEval for Linux is distributed as a Flatpak bundle to provide maximum compatibility with various distributions. Before you begin you should make sure that you have Flatpak installed on your computer. For details how to install Flatpak on your Linux distribution please refer to this guide. Once you have Flatpak installed, it is necessary to add the Flathub repository and install the required runtime. To do so, execute the following commands in the terminal.

flatpak remote-add --if-not-exists flathub https://dl.flathub.org/repo/flathub.flatpakrepo
flatpak install flathub org.kde.Platform/x86_64/5.15

You might be asked to provide root password during the process.

Download the CEval Flatpak bundle from here. If your distribution comes with a GUI interface for Flatpak, open the bundle in your file manager and follow the instructions on the screen. You can also install the bundle manually from the terminal by executing

If you would prefer to not install CEval as a system-wide application, you may use the following command for a local installation isolated to your user account

CEval should now be available in your applications menu. If not, check that the installation was successful by executing

You should see

among the listed applications. To run CEval, enter

If you use a Qt-based desktop environment such as KDE or LXQt you are encouraged to install

package to achieve better integration with the rest of the system. The package should be provided by your distribution and available for installation through its package manager. Not installing this integration package should not have any negative effect on the functionality of CEval itself.

CEval for Linux is distributed as a Flatpak bundle to provide maximum compatibility with various distributions. See the 64bit version box above for installation instructions, with the following exceptions. Use

and the installation file

in all commands to install 32bit version of AnglerFish.

We would, however, strongly advise to use 64bit version as it offers better performance.

The manual that will lead you through the CEval software step by step. The manual was written for v. 03rc1.

CEval regressor engine has been extensively validated against the R statistical package. The results are summarised in this data sheet.

The zip file contains - HVL-distorted peak data - Data tables for the (double) hyperbola fit - R script and Origin hyperbola fit.

Simul 5 Complex is a previous generation of Simuls. It includes complexation mode of simulation

Simuls are freeware programs developed in our group. They perform the simulation of the movement of ions in liquid solutions in an electric field. They solve sets of nonlinear partial differential equations and nonlinear algebraic equations describing acid-base equilibria.

The typical use of Simul 5 Complex is:

Features of Simul 5

PeakMaster 5.4 is a previous generation of PeakMasters.

PeakMaster series allows for the optimization of the composition of background electrolytes in electrophoresis to give enhanced detector sensitivity and sufficient resolution of analytes while still maintaining acceptable dispersive properties. It predicts parameters of background electrolytes and analyte peaks. Moreover, it can serve as a precise tool for the calculation of pH of electrolyte solutions. It includes Onsager-Fuoss correction of mobilities for ionic strength and Debye-Hückel calculations of activity coefficients.

PeakMaster 5.4. has improved calculation in "Amplitudes and Shapes" mode for better correspondence with experimental data.

Motivation

When an analyte interacts with a selector – as often applied, e.g., in enantioseparations – the effective mobility of the analyte can be easily predicted. If the prediction is made for two analytes - e.g., enantiomers – it allows for rationale method optimization in affinity capillary electrophoresis.

The ACEResol software is designed as a valuable assistant in this procedure.

How does ACEResol work?

ACEResol enables to explore the expected behavior of the separation system under various selector concentrations, buffer pH values, capillary lengths and applied voltages. The user enters complexation constants and mobilities of complexes of two analytes along with the EOF mobility into the software and the software predicts the separation time and several measures of the separation efficacy (see below).

ACEResol accepts complexation paremeters at two different pH values at which the analyte exists in two distinct (de)protonated states. The software then calculates effective mobilities at any intermediate pH conditions according to the theory published in the scientific literature [1].

Thus determining the complexation parameters at two pH values enables the analyst to explore the expected system behaviour within the whole range of pH conditions, including a possible alternation of the capillary length and voltage, to shorten the analysis as much as possible when maintaining a sufficient resolution.

You may be also interested in our software CEVal for determining the complexation parameters.

Optimization parametrs in ACEResol

The following measures are available:

The mobility factor is expressed as the difference between the mobilities of the two analytes divided by their average value.

The selectivity is expressed as the ratio of the two mobilities.

Mobility factor and selectivity with/without EOF are calculated with apparent/effective mobilities, respectively.

The analytical resolution would, indeed, be the best parameter that the software could provide. Unfortunately, it turns out that finding a reliable algorithm for its prediction faces several problems (namely due to its dependency on the initial peak with, sample amount, diffusion coefficients, electromigration dispersion – some of which also depend on interactions between analyte and selector). Overcoming these issues will result in a next generation of our software.

The advantages, drawbacks and relevance of the measures listed above are discussed in the scientific literature [2]. In short, although EOF is theoretically a non-selective phenomenon in CZE, it contributes to the separation time (separation window) and thus influences the extent of separation in practice. Thus the parameters without the EOF are not relevant for assessment of separation efficacy of a concrete separation system albeit they may be useful for evaluating separation potency of various selectors themselves. Similarly, the mobility difference does not reflect the EOF. We provide these parameters for illustrative/educative purposes in our software. Mobility factor has the closest relation to the analytical resolution nevertheless it results in values that are not intuitive. Both mobility factor and selectivity additionally do not take peak width into account. To the contrary, time difference (∆t) is directly comparable to the peak width (as expected from experience or preliminary experiments). Noticeably, the ∆t parameter is also the only one that reflects the physical dimensions of the separation system, namely the separation length and the applied electric field.

Consequently, we found the ∆t parameter the most significant for optimizing electrophoretical separations.

References

[1] P. Dubský, L. Müllerová, M. Dvořák, B. Gaš, Generalized model of electromigration with 1:1 (analyte:selector) complexation stoichiometry: Part I. Theory. J. Chromatogr. A 1384 (2015) 142-146.

[2] B. Chankvetadze, Separation selectivity in chiral capillary electrophoresis with charged selectors, J. Chromatogr. A, 792 (1997) 269–295

The program is packed in a zip file. Portable - simply unzip and run ACEResol.exe file.

The program is packed in a zip file. Portable - simply unzip and run ResolutionAnalyzer.exe file.