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Extensions to peak alignment using reduced set mapping: classification of LC/UV data from peptide mapping
Author(s) -
Magnus Åberg K.,
Torgrip Ralf J. O.,
Jacobsson Sven P.
Publication year - 2004
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.892
Subject(s) - principal component analysis , calibration , set (abstract data type) , data set , chromatography , chemometrics , multivariate statistics , pattern recognition (psychology) , class (philosophy) , artificial intelligence , mathematics , computer science , analytical chemistry (journal) , biological system , chemistry , statistics , biology , programming language
Peak alignment using reduced set mapping (PARS) is extended with a new baseline approximation and a new dendrogram alignment scheme, which is designed to avoid the issue of selecting a target chromatogram for the alignment. Two data sets with LC/UV data are studied and it is shown that peak alignment with PARS increases the class separation substantially in the principal component score space. The results indicate that it is possible to use PARS for calibration transfer of multivariate models of chromatographic data. Copyright © 2005 John Wiley & Sons, Ltd.