title: Decomposition of mixtures' spectra by multivariate curve resolution of rapidly acquired TOCSY experiments.
abstract: 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.
authors.affiliation: Department of Chemistry, Universidad Nacional de Colombia, Bogotá DC, Colombia.
authors.forename: Eddy Rocío
authors.initials: ER
authors.lastname: Rey Castellanos
authors.forename: Julien
authors.initials: J
authors.lastname: Wist
mesh_terms: D000465:Algorithms; D000596:Amino Acids / Q000032:analysis* / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D015999:Multivariate Analysis
chemical_list: D000596:Amino Acids