Effective processing of pulse field gradient NMR of mixtures by blind source separation.

Ichrak Toumi (1) , Bruno Torrésani (2) , Stefano Caldarelli (1, 3)

1 ISM2 - Institut des Sciences Moléculaires de Marseille
2 LATP - Laboratoire d'Analyse, Topologie, Probabilités
3 ICSN - Institut de Chimie des Substances Naturelles

NMR diffusometry and its flagship layout, diffusion-ordered spectroscopy (DOSY), are versatile for studying mixtures of bioorganic and synthetic molecules, but a limiting factor of its applicability is the requirement of a mathematical treatment capable of distinguishing molecules with similar spectra or diffusion constants. We present here a processing strategy for DOSY, a synergy of two high-performance blind source separation (BSS) techniques: non-negative matrix factorization (NMF) using additional sparse conditioning (SC), and the JADE (joint approximate diagonalization of eigenmatrices) declination of independent component analysis (ICA). While the first approach has an intrinsic affinity for NMR data, the latter one can be orders of magnitude computationally faster and can be used to simplify the parametrization of the former.

Domaines: Chimie organique

Ichrak Toumi, Bruno Torrésani, Stefano Caldarelli. Effective processing of pulse field gradient NMR of mixtures by blind source separation.. Analytical Chemistry, 2013, 85 (23), pp.11344-11351. ⟨10.1021/ac402085x⟩. ⟨hal-00933934⟩