title: Virtual chromatographic resolution enhancement in cryoflow LC-NMR experiments via statistical total correlation spectroscopy.
abstract: A new approach to enhancing information recovery from cryogenic probe "on-flow" LC-NMR spectroscopic analyses of complex biological mixtures is demonstrated using a variation on the statistical total correlation spectroscopy (STOCSY) method. Cryoflow probe technology enables sensitive and efficient NMR detection of metabolites on-flow, and the rapid spectral scanning allows multiple spectra to be collected over chromatographic peaks containing several species with similar, but nonidentical, retention times. This enables 1H NMR signal connectivities between close-eluting metabolites to be identified resulting in a "virtual" chromatographic resolution enhancement visualized directly in the NMR spectral projection. We demonstrate the applicability of the approach for structure assignment of drug and endogenous metabolites in urine. This approach is of wide general applicability to any complex mixture analysis problem involving chromatographic peak overlap and with particular application in metabolomics and metabonomics.
authors: Department of Biomolecular Medicine, Division of Surgery, Oncology, Reproductive Biology and Anaesthetics, Faculty of Medicine, Imperial College London, South Kensington, London SW7 2AZ, UK.
authors: Olivier
authors: O
authors: Cloarec
authors: Alison
authors: A
authors: Campbell
authors: Li-Hong
authors: LH
authors: Tseng
authors: Ulrich
authors: U
authors: Braumann
authors: Manfred
authors: M
authors: Spraul
authors: Graeme
authors: G
authors: Scarfe
authors: Richard
authors: R
authors: Weaver
authors: Jeremy K
authors: JK
authors: Nicholson
mesh_terms: D000818:Animals; D002851:Chromatography, High Pressure Liquid / Q000379:methods / Q000592:standards / Q000706:statistics & numerical data; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards / Q000706:statistics & numerical data*; D008297:Male; D015394:Molecular Structure; D051381:Rats; D017208:Rats, Wistar; D012015:Reference Standards; D012680:Sensitivity and Specificity; D013827:Thiabendazole / Q000652:urine*
chemical_list: D013827:Thiabendazole