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Non-negative matrix factorization of two-dimensional NMR spectra: Application to complex mixture analysis
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10.1063/1.2816782
/content/aip/journal/jcp/128/5/10.1063/1.2816782
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/5/10.1063/1.2816782
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Region of a 2D NMR TOCSY spectrum of the metabolic mixture subjected to non-negative matrix factorization (NMF). Above the 2D spectrum is the projection onto the direct dimension.

Image of FIG. 2.
FIG. 2.

Comparison of components obtained by NMF with 1D NMR spectra of the compounds constituting a metabolic mixture. (A) 1D spectrum of the metabolic mixture dissolved in . [(B)–(H)] All seven NMF components of the TOCSY spectrum of the mixture of Fig. 1. [(I)–(O)] Individual reference 1D spectra, taken from the BMRB (Ref. 16), of the metabolites in the mixture: (I) shikimic acid, (J) myo-inositol, (K) L-lysine, (L) D-carnitine, (M) D-glucose, (N) L-histidine, and (O) L-glutamine.

Image of FIG. 3.
FIG. 3.

Example traces obtained from NMF decomposition of the TOCSY spectrum of Fig. 1 using a variable number of components. [(A) and (B)] Pair of duplicate components with different relative peak intensities obtained with belonging to shikimic acid. [(C) and (D)] Using , NMF yields for each compound of the mixture exactly one component, including (C) D-glucose and (D) shikimic acid (cf. Fig. 2). [(E) and (F)] Two NMF components with . Component E mixes two partially overlapping spin systems, namely, D-glucose (indicated by the bars) and shikimic acid (the overlapping resonance is indicated by the arrow). Component F represents a single compound only (lysine).

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/content/aip/journal/jcp/128/5/10.1063/1.2816782
2008-02-01
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Non-negative matrix factorization of two-dimensional NMR spectra: Application to complex mixture analysis
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/5/10.1063/1.2816782
10.1063/1.2816782
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