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Decomposition of mixtures' spectra by multivariate curve resolution of rapidly acquired TOCSY experiments
Author(s) -
Castellanos Eddy Rocío Rey,
Wist Julien
Publication year - 2010
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2654
Subject(s) - chemistry , spectral line , multivariate statistics , decomposition , resolution (logic) , matrix decomposition , non negative matrix factorization , factorization , dimension (graph theory) , biological system , analytical chemistry (journal) , algorithm , artificial intelligence , chromatography , statistics , mathematics , combinatorics , physics , computer science , organic chemistry , eigenvalues and eigenvectors , quantum mechanics , astronomy , biology
A method is presented that allows for retrieving 1D spectra of the individual components of a mixture from a sparsely acquired 2D‐TOCSY spectrum. The decomposition of the 2D‐TOCSY data into pure 1D traces is achieved using a non‐negative matrix factorization algorithm, also known as multivariate curve resolution analysis. Here, we show that the algorithm can be applied to data processed in the direct dimension only. Thus, our method can be applied to non‐linearly sampled experiments or data acquired with few indirect points. An example is shown for the spectra of a mixture of six amino acids, acquired in 15 min. Copyright © 2010 John Wiley & Sons, Ltd.