It is proposed that the nuclear magnetic resonance of sites which release dihydrogen can be obtained by measuring the branching fraction to the ortho and para forms. The motivation is to transform the sensitivity problem from that of detecting magnetization into the more tractable one of establishing the para and ortho content of free H2. It is shown with a density operator formalism that the para mole fraction reports directly on the zero-quantum coherence of the precursor and that other spin operators may be observed indirectly. Spectra are simulated for the case of a surface site from which H2 is released.
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Sci Rep
January 2025
College of Petroleum Engineering, Liaoning Petrochemical University, Fushun, China.
The laminae of varying lithologies are characteristic of shale oil reservoirs, with their pronounced heterogeneity and fluid-solid coupling significantly impacting oil productivity. To this end, this study initially quantified the permeability and mechanical heterogeneity in lamina-developed shale through permeability tests and quasi triaxial mechanical experiments on shale cores from different orientations in the Jiyang Depression. These tests revealed marked brittleness in horizontally oriented cores and elasticity in vertically oriented cores.
View Article and Find Full Text PDFMethods
January 2025
Department of Biomedical Sciences, Faculty of Medicine and Health Sciences, Universitat Internacional de Catalunya. 08195 Barcelona, Spain. Electronic address:
Polyphosphate (polyP), a biopolymer composed of phosphates, impacts a wide range of biological functions and pathological conditions in all organisms. However, polyP's intricate physiology and structure in human cells have remained elusive, largely due to the lack of a reliable quantification method including its extraction. In this study, we assess critical points in the whole process: extraction, purification, and quantification polyP from human cell lines.
View Article and Find Full Text PDFJ Comput Assist Tomogr
November 2024
From the Diagnostic Radiology Department, Faculty of Medicine, Mansoura University-Egypt, Mansoura, Egypt.
Objective: The aim of the study is to assess the diagnostic performance of quantitative analysis of diffusion-weighted imaging in assessing treatment response in cervical cancer patients.
Methods: A retrospective analysis was done for 50 patients with locally advanced cervical cancer who received concurrent chemoradiotherapy and underwent magnetic resonance imaging and diffusion-weighted imaging. Treatment response was classified into 4 categories according to RECIST criteria 6 months after therapy completion.
J Chem Theory Comput
January 2025
Research Unit of Structural Chemistry & Computational Biophysics, Leibniz-Forschungsinstitut für Molekulare Pharmakologie, Berlin 13125, Germany.
Density functional theory (DFT) calculations have emerged as a powerful theoretical toolbox for interpreting and analyzing the experimental nuclear magnetic resonance (NMR) spectra of chemical compounds. While DFT has been extensively used and benchmarked for isotropic NMR observables, the evaluation of the full chemical shielding tensor, which is necessary for interpreting residual chemical shift anisotropy (RCSA), has received much less attention, despite its recent applications in the structural elucidation of organic molecules. In this study, we present a comprehensive benchmark of carbon shielding anisotropies based on coupled cluster reference tensors taken from the NS372 benchmark data set.
View Article and Find Full Text PDFNat Prod Bioprospect
January 2025
State Key Laboratory of Functions and Applications of Medicinal Plants, Guizhou Medical University, Guiyang, 550014, China.
A chemical investigation of Streptomyces sp. GZWMJZ-662, an endophytic actinomycete isolated from Houttuynia cordata Thunb., has yielded eleven bohemamine dimers (1-11).
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