title: Extraction of multiple pure component 1H and 13C NMR spectra from two mixtures: novel solution obtained by sparse component analysis-based blind decomposition.
abstract: Sparse component analysis (SCA) is demonstrated for blind extraction of three pure component spectra from only two measured mixed spectra in (13)C and (1)H nuclear magnetic resonance (NMR) spectroscopy. This appears to be the first time to report such results and that is the first novelty of the paper. Presented concept is general and directly applicable to experimental scenarios that possibly would require use of more than two mixtures. However, it is important to emphasize that number of required mixtures is always less than number of components present in these mixtures. The second novelty is formulation of blind NMR spectra decomposition exploiting sparseness of the pure components in the wavelet basis defined by either Morlet or Mexican hat wavelet. This enabled accurate estimation of the concentration matrix and number of pure components by means of data clustering algorithm and pure components spectra by means of linear programming with constraints from both (1)H and (13)C NMR experimental data. The third novelty is capability of proposed method to estimate number of pure components in demanding underdetermined blind source separation (uBSS) scenario. This is in contrast to majority of the BSS algorithms that assume this information to be known in advance. Presented results are important for the NMR spectroscopy-associated data analysis in pharmaceutical industry, medicine diagnostics and natural products research.
authors.affiliation: Division of Laser and Atomic Research and Development, Ruder Bosković Institute, Bijenicka cesta 54, HR-10000, Zagreb, Croatia. ikopriva@irb.hr
authors.forename: Ivica
authors.initials: I
authors.lastname: Kopriva
authors.forename: Ivanka
authors.initials: I
authors.lastname: Jerić
authors.forename: Vilko
authors.initials: V
authors.lastname: Smrecki
mesh_terms: D000465:Algorithms; D002247:Carbon Isotopes; D045424:Complex Mixtures / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D009930:Organic Chemicals / Q000032:analysis*; D025341:Principal Component Analysis; D011522:Protons; D012015:Reference Standards; D012815:Signal Processing, Computer-Assisted; D012984:Software; D012996:Solutions
chemical_list: D002247:Carbon Isotopes; D045424:Complex Mixtures; D009930:Organic Chemicals; D011522:Protons; D012996:Solutions