Time of flight-mass spectroscopy (TOF-MS), ultraviolet (UV) absorption and Raman spectroscopy, and quantum chemistry calculations were used to investigate the thiourea dioxide (TDO) structure in aqueous solution. TOF-MS with the direct injection sample method was used to get molecular weight ...
Theoretical calculations of miscibility windows for binary polymer blends in which one component is an essentially alternating copolymer of tetrafluoroethy... MM Coleman,X Yang,H Zhang,... - 《Journal of Polymer Science Part A Polymer Chemistry》 被引量: 46发表: 1993年 Hydrofluoropolyethers 伪,...
Although this approach is useful and holds great promise, it is time intensive, primarily because high-level theory is required to generate low-energy trial conformations. A simple approach that would complement mobility measurements and calculations for the identification of isomers is to record ...
We interpret secondary ion distribution results using density functional quantum mechanics calculations comparing the relative stability of cations and anions for different oxygen atom environments. Copyright 2012 John Wiley & Sons, Ltd.doi:10.1002/sia.5114Hannah E. Hocking...
Calculations of harmonic vibrational frequencies for all 9 conformations confirmed their stability and their relative free energies, which are given in Table S2. These results allow the room temperature equilibrium populations to be calculated (Table S2), which indicate that three conformers ...
analysis. 2D/3D MS imaging at subcellular level reveals that putative biosynthetic γ-lactones intermediates are localized in the same cell types (ray parenchyma cells and oil cells) as rubrynolide and rubrenolide. Consequently, a revised metabolic pathway of rubrynolide was proposed, which ...
A match of ≥ 750 was regarded as acceptable (high number is associated with better match). Relative abundance (% area) calculations of the FAMEs were based on the ratio between the peak area of each compound and the sum of areas of all selected FAMEs using the deconvoluted total ion ...
Further molecular modeling calculations revealed the mode of interaction of these proteins with CaOx at the molecular level.We identified histone-lysine N-methyltransferase, inward rectifier K channel and protein Wnt-2 as novel antilithiatic proteins which play a vital role in the kidney function ...
The presence of water in the organic layer (ratio H2O/MBT = 0.28) may explain the orientation of the molecules with S directed towards the surface and N interacting through H bonds with water molecules, as suggested by complementary DFT calculations. The adsorption of MBT is similar in ...
a rapid and affordable high throughput technique with diagnostic potential for these diseases but still constrained by the timing and complexity of data analysis. To overcome this technological limitation, we developed a fully automated software solution in our MALDI-ToF instrument towards the detection ...