Available programs in Matlab code

Shared M-files belong to the holder of the copyrights (Department of Chemometrics, The University of Silesia, Katowice, Poland). The Matlab codes of the algorithms are made public and free of charge for academic use. We hope that it will be useful, but WITHOUT ANY WARRANTY


TOMCAT - a MATLAB TOolbox for Multivariate CAlibration Techniques
The graphical interface is equipped with a collection of m-files and its routines are freely available. These were developed under MATLAB 6.5, one of the most popular programming environments among chemometricians. The graphical interface allows a user to apply the implemented methods in an easy way and it gives reach possibilities to visualize the obtained results. Several useful features such as interactive numbering of the displayed objects on a plot, viewing the content of the data, easy transfer the data from the Toolbox to the file and between the Toolbox, and MATLAB workspace are also implemented.

>> see more about TOMCAT

M. Daszykowski, S. Serneels, K. Kaczmarek, P. Van Espen, C. Croux, B. Walczak, TOMCAT: a MATLAB toolbox for multivariate calibration techniques, Chemometrics and Intelligent Laboratory Systems, 85 (2007) 269-277.

Uniform subset selection methods

Uniform subset selection methods aim to select objects to model set such that they are uniformly scattered over the experimental space. One of the most famous algorithm for doing this was proposed by Kennard and Stone.
The classical Kennard and Stone algorithm (kenstone) with a fast way of calculating Euclidean distances (fastdist) are available as m-files.

[1] R.W. Kennard, L.A. Stone, Computer aided design of experiments, Technometrics 11 (1969) 137-148
[2] R.D. Clark, OptiSim: An extended dissimilarity selection method for finding diverse representative subsets, J. Chem. Inf. Comput. Sci 37 (1997) 1181-1188
[3] M. Daszykowski, B. Walczak, D.L. Massart, Representative subset selection, Analytica Chimica Acta 468 (2002) 91-103

Density-based clustering approaches

>> dowload DBSCAN Matlab code
>> dowload DBSCAN Python code (coutersy of Dr. Brian H. Clowers, Chemical & Biological Sciences, Pacific Northwest National Laboratory, P.O. Box 999, MSIN P8-13, Richland, WA 99352, USA)
>> dowload OPTICS Matlab code
>> dowload OPTICS Python code (coutersy of Dr. Brian H. Clowers, Chemical & Biological Sciences, Pacific Northwest National Laboratory, P.O. Box 999, MSIN P8-13, Richland, WA 99352, USA)

If you use the above routines please refer to:
[1] M. Daszykowski, B. Walczak, D. L. Massart, Looking for Natural Patterns in Data. Part 1: Density Based Approach, Chemometrics and Intelligent Laboratory Systems 56 (2001) 83-92
[2] M. Daszykowski, B. Walczak, D.L. Massart, Looking for natural patterns in analytical data. Part 2. Tracing local density with OPTICS, Journal of Chemical Information and Computer Sciences 42 (2002) 500-507

Plotting utility

The function modifies the current plot such that lables or numbers of objects can be interactively added by using mouse buttons. Pointing an object on the plot with a coursor and pressing left mouse button displays a label for that object or its index in the figure. The same action but using rightmouse button removes an information from the plot. For identifying more objects at once, press left mouse button, drag mouse coursor over selected objects and release the button. The same action but with the right mouse button removes information from the plot.

>> dowload Matlab code

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