title: Application of blind source separation to real-time dissolution dynamic nuclear polarization.
abstract: The use of a blind source separation (BSS) algorithm is demonstrated for the analysis of time series of nuclear magnetic resonance (NMR) spectra. This type of data is obtained commonly from experiments, where analytes are hyperpolarized using dissolution dynamic nuclear polarization (D-DNP), both in in vivo and in vitro contexts. High signal gains in D-DNP enable rapid measurement of data sets characterizing the time evolution of chemical or metabolic processes. BSS is based on an algorithm that can be applied to separate the different components contributing to the NMR signal and determine the time dependence of the signals from these components. This algorithm requires minimal prior knowledge of the data, notably, no reference spectra need to be provided, and can therefore be applied rapidly. In a time-resolved measurement of the enzymatic conversion of hyperpolarized oxaloacetate to malate, the two signal components are separated into computed source spectra that closely resemble the spectra of the individual compounds. An improvement in the signal-to-noise ratio of the computed source spectra is found compared to the original spectra, presumably resulting from the presence of each signal more than once in the time series. The reconstruction of the original spectra yields the time evolution of the contributions from the two sources, which also corresponds closely to the time evolution of integrated signal intensities from the original spectra. BSS may therefore be an approach for the efficient identification of components and estimation of kinetics in D-DNP experiments, which can be applied at a high level of automation.
authors.affiliation: Department of Chemistry and ‡Department of Biochemistry and Biophysics, Texas A&M University , College Station, Texas 77843, United States.
authors.forename: Christian
authors.initials: C
authors.lastname: Hilty
authors.forename: Mukundan
authors.initials: M
authors.lastname: Ragavan
mesh_terms: D000465:Algorithms; D001331:Automation; D006801:Humans; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008293:Malates / Q000032:analysis*; D062907:Oxaloacetic Acid / Q000032:analysis*; D059629:Signal-To-Noise Ratio
chemical_list: D008293:Malates; D062907:Oxaloacetic Acid; C030298:malic acid