MCRC software: A tool for chemometric analysis of two-way chromatographic data

This paper describes the development and implementation of MCRC software, chemometric software for Multivariate Curve Resolution of two-way Chromatographic data. MCRC software is developed for chemometric analysis of chromatographic data; however, it may also be used for other types of multivariate data. It consists of five groups of techniques for preprocessing, chemical rank determination, local rank analysis, multivariate resolution and peak integration. This software has the ability of the analysis of complex multi-component chromatographic signals of gas chromatography–mass spectrometry (GC–MS) and high performance liquid chromatography–diode array detection (HPLC–DAD). The software allows a user to apply the implemented methods in an easy way and it gives a straightforward possibility to visualize the obtained results. The main features of the presented software are providing a number of preprocessing techniques, implementation of different chemical rank determination methods, usage of iterative and non-iterative resolution techniques and a user-friendly environment with a variety of graphical outputs. The implementation of the MCRC software is demonstrated by the analysis of an overlapped peak cluster of simulated GC–MS data.

The authors would like to thank the creators of ZedGraph which was used to draw some of the plots in this software. ZedGraph is licensed under the LGPL. More information is available at http://www.sourceforge.net/projects/zedgraph/ (access January 2009).

Peer reviewed