title: A combination of spectral re-alignment and BTEM for the estimation of pure component NMR spectra from multi-component non-reactive and reactive systems.
abstract: The deconvolution of multi-component mixtures in NMR spectroscopy is a challenging problem due to the spectral non-linearities. In the present contribution, two data sets were studied (A) 10 samples of a four-component non-reactive mixture measured with 1H, 13C, 19F, 31P NMR and (B) a three-solute cyclo-addition reaction measured with 13C NMR. Both data sets were treated with a re-alignment procedure to correct for the non-stationary chemical shifts, followed by band-target entropy minimization (BTEM) analysis. For data set A, quite good spectral estimates of the two hydrogen-containing species, four carbon-containing species, two fluorine-containing species and two phosphorus-containing species were obtained from the multi-component data. For data set B quite good spectral estimates of all three carbon-containing reactants were obtained as well as their relative concentration profiles. The present contribution using model systems indicates the usefulness of re-alignment procedures for correcting non-stationary characteristics, prior to self-modeling curve resolution (SMCR), and the potential for investigating more complex problems.
authors.affiliation: Department of Chemical and Biomolecular Engineering, 4 Engineering Drive 4, National University of Singapore, Singapore 117576, Singapore.
authors.forename: Liangfeng
authors.initials: L
authors.lastname: Guo
authors.forename: Peter
authors.initials: P
authors.lastname: Sprenger
authors.forename: Marc
authors.initials: M
authors.lastname: Garland
mesh_terms: D000465:Algorithms; D001331:Automation; D002244:Carbon / Q000737:chemistry; D002247:Carbon Isotopes / Q000737:chemistry; D002623:Chemistry Techniques, Analytical / Q000379:methods*; D002725:Chloroform / Q000737:chemistry; D045424:Complex Mixtures; D019277:Entropy; D006859:Hydrogen / Q000737:chemistry; D007090:Image Interpretation, Computer-Assisted; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D010363:Pattern Recognition, Automated; D013053:Spectrophotometry / Q000379:methods*
chemical_list: D002247:Carbon Isotopes; D045424:Complex Mixtures; D002244:Carbon; D002725:Chloroform; D006859:Hydrogen