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General description Modules of FACPACK Video tutorial Users guide
Downloads
Current release Licence Useful MATLAB program files Analytical inner boundary curve MATLAB test implementation Data sets Release history Kinetic hardmodelling and parameter ambiguities 3D printing Other files
References
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Downloads

Current release of FACPACK

Version 2.0: March, 2024

Download FACPACK.2.0.zip (11.8 MB file). New modules have been added for essential data point detection for noisy data and up to 6 components, and for inner and outer polytope approximation for noisy data and up to 4 components.

The Peak Group Analysis module has been redesigned and now offers an automatic peak group analysis in addition to the classic manual mode.

User guide of version 1.2 facpack.1.2.pdf (1.3 MB file). An updated user manual is in preparation.

License for FACPACK

The toolbox FACPACK provides software for the computation of multi-component factorisations and the area of feasible solutions.
Copyright (c) 2013 Mathias Sawall and Annekathrin Jürß, University of Rostock, Department of Mathematics.

The software can be used for academic, research and other similar noncommercial uses. The user acknowledges that this software is still in the development stage and that it is provided by the copyright holders and contributors "as is" and any express or implied warranties, fitness for a particular purpose are disclaimed. In no event shall the copyright owner or contributors be liable for any direct, indirect, incidental, special, exemplary, or consequential damages.

The copyright holders provide no reassurances that the source code provided does not infringe any patent, copyright, or any other intellectual property rights of third parties. The copyright holders disclaim any liability to any recipient for claims brought against recipient by any third party for infringement of that parties intellectual property rights.

The user has to respect the lapack license, see http://www.netlib.org/lapack/LICENSE.txt and the license for the ACM routine nl2sol, see http://www.acm.org/publications/policies/softwarecrnotice, which are used in the associated C-code. Furthermore the user has to respect the license for the file Mouse3D.m from the Mathworks File Exchange, see http://www.mathworks.com/matlabcentral/fileexchange/view_license?file_info_id=18266.

Useful MATLAB program files

Some useful *.m-files are listed here. You can downoad all of them as a 8.0 KB zip file or download them individually:

• fpip2D.m plots the outer polygons and the inner polygons for a data matrix D with respect to s = 3 components.
• fpip3D.m plots the outer polygons and the inner polygons for a data matrix D with respect to s = 4 components.
• plot_2D_afs.m plots an 2D AFS of a three component system with one, three or more subsets.
• plot_3D_afs.m plots an 3D AFS of a four component system.
• plot_feasible_profiles.m plots the feasible profiles.
• profiles_from_AFS1D.m computes the feasible profiles from an 1D-AFS for a two component system.
• profiles_from_AFS2D.m computes the feasible profiles from a 2D-AFS for a three component system.
• fpess4noise.m computes the outer polytopes and detects the essential data points for noisy data and systems with up to six components.

Analytical inner boundary curve

An implementation of the analytical boundary curve construction for three component systems and noisefree data. The algorithm computes contact changes points and analytical expressions for the inner boundary curve between them. The algorithm comes with a GUI for Matlab and can return the coefficients of the expressions for the analytical boundary curves. Details of the algorithm are given in Analytical enclosure of the set of solutions of the three-species multivariate curve resolution problem (0.3 MB file).

Download the experimental implementation (16.7 kB file).

MATLAB test implementations

An implementation of the polygon inflation algorithm from the bachelor thesis of T. Andersons is available. It has been written completely in Matlab and can be used for testing purposes. Precautions of this experimental script are described in the readme file (0.2 MB file).

Download the experimental implementation (0.1 MB file) of the polygon inflation algorithm.

The resulting bachelor thesis (0.6 MB file) is also available for download and can be used to better understand the provided script and its theoretical background.

Data sets

Some useful data sets are listed here. You can downoad all of them as a 4.2 MB zip file or download them individually:

• ACA828_4comp_2014.mat is the data set from Anal. Chim. Acta 2014, 828, 17-26, (AFS and duality), see also sciencedirect.com or (869 KB PDF file).
• ACA960_4comp_1subset_2017.mat and ACA960_4comp_4subsets_2017.mat are the data sets from Anal. Chim. Acta 2017, 960:40-52, 2017, (Ray casting), see also (748 kB PDF file).
• emss_3comp_2019.mat, emss_6subsets_afs_2019.mat and emss_dot_line_area_afs_2019.mat are from book contribution (EMSS, 2019).
• FACPACK_test_data.zip contain the testing data sets included in the download of FACPACK.
• JChemom_24_2comp_2010.mat is the data set from J. Chemom. 24 (2010), 67-74, (PCD-paper), see also onlinelibrary.wiley.com or (276 kB PDF file).
• JChemom_27_3comp_2013.mat is the data set from J. Chemom. 2013, 27(5), 106-116, (Polygon inflation 1), see also onlinelibrary.wiley.com or 2.7 MB PDF file.
• JChemom_29_3comp_2015.mat is the data set from J. Chemom. 29 (2015), 420-433, (Generalized Borgen plots 1), see also onlinelibrary.wiley.com or 431 kB PDF file.
• JChemom_31_3comp_2017.mat is the data set from J. Chemom. 2017, 31(12), e2954, (Dual Borgen plots 1), see also onlinelibrary.wiley.com or (0.4 MB PDF file).
• RSM_3comp_2016.mat and RSM_4comp_2016.mat are the data sets from book contribution (RSM, 2016), see also (9.7 MB PDF file).

Release History

Version 1.0: May 23, 2013

• Revised version 1.0a: September 10, 2013: Computation of an AFS with more than three isolated subsets.
• Revised version 1.0b: November 21, 2013: Computation of line-shaped AFS subsets.
• Download FACPACK.1.0.zip (2.6 MB file) and users' guide facpack.1.0.pdf (0.5 MB file).

Version 1.1: February 19, 2014

• Contains baseline correction module.
• Contains Complementarity & AFS module with simultaneous representation of the AFS for C and the AFS for A in one GUI. Contour plots of constraint functions.
• Download FACPACK.1.1.zip (5.0 MB file) and users' guide facpack.1.1.pdf (1.1 MB file).

Version 1.2: December 09, 2014

• New Generalized Borgen plots module.
• New library module.
• Download FACPACK.1.2.zip (5.4 MB file) with five example matrices D for two- and three-component systems and users' guide facpack.1.2.pdf (1.3 MB file).

Version 1.3: October 25, 2018

• New Peak group analysis module.
• New Ray casting module.
• New Duality & AFS module for four-component systems.
• Download FACPACK.1.3.zip (11.8 MB file) .

Kinetic hardmodelling and parameter ambiguities

An implementation of a kinetic hard-modelling approach for MCR problems and an ambiguity analysis of the kinetic parameters is available now. The code is written completely in Matlab. The Optimization toolbox is mandatory to run. The Parallel computing toolbox is recommended for the ambiguity analysis.

For information on the implementation of the hard-modelling approach see sciencedirect.com or (0.6 MB file).

The cube enclosure algorithm that is used in the ambiguity analyis is decribed here (2.4 MB file).

Download the Matlab implementation of the hard-modelling MCR approach and the ambiguity analysis here (0.3 MB file). Examples for a simulated reversible reaction system with and without noise are included.

3D printing

If you would like to print your FACPACK results 3-dimensionally, then you can use the following .stl generating MATLAB program file

export2stl.m.

Other files

• FACPACK video tutorial (18.9 MB mp4 file).
• Video on AFS dynamics: six segments (1.9 MB mp4 file) and nine segments (2.3 MB mp4 file).