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Title

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

AuthorsJalali-Heravi, Mehdi; Parastar, Hadi; Kamalzadeh, Mohsen; Tauler, Romà; Jaumot, Joaquim
KeywordsMCRC software
Chemometrics
Multivariate curve resolution
Chromatography
Graphical user interface
Issue Date2010
PublisherElsevier
CitationChemometrics and Intelligent Laboratory Systems
AbstractThis 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.
Publisher version (URL)http://dx.doi.org/10.1016/j.chemolab.2010.08.002
URIhttp://hdl.handle.net/10261/45535
DOI10.1016/j.chemolab.2010.08.002
ISSN0169-7439
Appears in Collections:(IDAEA) Artículos
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