Nuclear magnetic resonance (NMR) is a physical phenomenon based upon the quantum mechanical magnetic properties of an atoms nucleus. Thereby NMR spectroscopy is a technique to obtain physical, chemical and structural information about molecules. Recent research is focused on the analysis of small molecules, e.g. metabolites by NMR or in a combination of NMR and electro spray ionization mass spe...

We introduce improved model for sparseness constrained nonnegative matrix factorization (sNMF) of amplitude mixtures nuclear magnetic resonance (NMR) spectra into greater number of component spectra. In proposed method selected sNMF algorithm is applied to the square of the amplitude of the mixtures NMR spectra instead to the amplitude spectra itself. Afterwards, the square roots of separated s...

An integrated computational method which couples classical molecular dynamics simulations with density functional theory calculations is used to simulate the solid-state NMR spectra of amorphous CaSiO(3). Two CaSiO(3) glass models are obtained by shell-model molecular dynamics simulations, successively relaxed at the GGA-PBE level of theory. The calculation of the NMR parameters (chemical shiel...

We report two-dimensional (2D) (17)O multiple-quantum magic-angle spinning (MQMAS) NMR spectra for four (17)O-labeled organic compounds: [(17)O(2)]-D-alanine (1), potassium hydrogen [(17)O(4)]dibenzoate (2), [(17)O(4)]-D,L-glutamic acid.HCl (3) and [2,4-(17)O(2)]uracil (4). The high spectral resolution observed in the 2D (17)O MQMAS NMR spectra allows extraction of precise (17)O NMR parameters ...

2D-Nuclear magnetic resonance (NMR) spectroscopy is a powerful analytical method to elucidate the chemical structure of molecules. In contrast to 1D-NMR spectra, 2D-NMR spectra correlate the chemical shifts of H and C simultaneously. To curate or merge large spectra libraries a robust (and fast) duplicate detection is needed. We propose a definition of duplicates with the desired robustness pro...

Artificial networks can be used to identify hydrogen nuclear magnetic resonance (1H-NMR) spectra of complex oligosaccharides. Feed-forward neural networks with back-propagation of errors can distinguish between spectra of oligosaccharides that differ by only one glycosyl residue in twenty. The artificial neural networks use features of the strongly overlapping region of the spectra (hump region...

The IR and NMR spectra were coupled with quantum chemical calculations in DFT approach usingthe hybrid B3LYP exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.

The complexes [MoS (CUNCS) ] w hen x = 2,3,4 and [MoOS , (CUNCS) ] when y = 2, 3 have been prepared by the reaction of CuSCN with [P(C H ) ] [MoS ] or [P(C H ) ] [MOOS ] in dry degassed acetone or DMFsolution and recrystallized from dichloromethane, the attempted preparation of [MoS (AgSCN) ] and [MOOS (AgSCN) ] failed. The Raman, IR, UV/VIS, C-nmr and Mo-nmr spectra of the co...

2D-Nuclear magnetic resonance (NMR) spectra are used in the (structural) analysis of small molecules. In contrast to 1D-NMR spectra, 2D-NMR spectra correlate the chemical shifts of 1H and 13C at the same time. A spectrum consists of several peaks in a twodimensional space. The most important information of a peak is the location of its center, which captures the bonding relationships of hydroge...