NSTL国家科技图书文献中心

1. DFT Calculations of 1 H and 13 C NMR Chemical Shifts of Hydroxy Secondary Oxidation Products of Geometric Isomers of Conjugated Linoleic Acid Methyl Esters: Structures in Solution and Revision of NMR Assignments NSTL国家科技图书文献中心

Venianakis, Themisto... | Siskos, Michael G.... - 《Magnetic Resonance in Chemistry》 - 2025,63(3) - 227～240 - 共14页

摘要： chemical shifts of hydroxy secondary oxidation products | chemical shifts were reproduced very accurately with the | computational chemical* shifts of the Gibbs low energy DFT* | Detailed DFT studies of 1H and 13C NMR | of various geometric isomers of conjugated

关键词： 1H and 13C chemical shifts | conjugated linoleic acid (CLA) methyl esters | DFT calculations | H-1 and C-13 chemical shifts

2. MR Spectroscopic Imaging of Hyperpolarized 129‐Xenon in the Dissolved‐Phase to Determine Regional Chemical Shifts of Hyperoxia in Healthy Porcine Lungs NSTL国家科技图书文献中心

Michael Vaeggemose | Mattias H. Kristense...... - 《NMR in biomedicine》 - 2025,38(6) - e70063～e70063 - 共16页

摘要： (sO2) through chemical* shift changes related to xenon* | chemical shift changes related to red blood cell | analysis of paO2 and dissolved‐phase chemical* shift* | resulted in a lower RBC chemical* shift and increased* | . Simple linear regression analysis of RBC chemical* shift*

关键词： arterial oxygen partial pressure | blood oxygenation saturation | chemical shift imaging | dissolved‐phase imaging | hyperpolarized xenon gas | magnetic resonance imaging | porcine animal model

3. Quantum Chemical NMR Spectroscopic Structural Analysis in Solution: The Investigation of 3-Indoleacetic Acid Dimer Formation in Chloroform and DMSO Solution NSTL国家科技图书文献中心

Da Silva, Haroldo C. | Hernandes, Isabel S.... - 《Magnetic Resonance in Chemistry》 - 2025,63(4) - 292～313 - 共22页

摘要： N-H chemical* shifts. The strong H-bond formation* | chemical shift value THAT masquerades the identification | chemical shift changes. However, analysis of 13C NMR and | We present a DFT-PCM NMR study of 3 | -indoleacetic acid (3-IAA), used as a working example

关键词： 3-indoleacetic acid | acetic acid | DFT calculations | dimer | NMR chemical shifts | solvent effects | 3‐indoleacetic acid

4. Chemical quality indices, microbial community shifts, and biogenic amine exposure risk in boiled and fried ready-to-eat crayfish during refrigerated storage NSTL国家科技图书文献中心

Li, Minyu | Zhang, Mengyuan ... - 《Journal of Food Composition and Analysis》 - 2025,143 - 共10页

摘要：This study systematically analyzed the quality | changes of two kinds of ready-to-eat crayfish products | (frying and boiling) during 4 degrees C refrigeration | , including changes in lipid oxidation indices like | thiobarbituric acid reactive substances (TBARS) value and

关键词： Ready-to-eat crayfish | Refrigeration | Quality changes | Health risk assessment | Biogenic amine

5. Revisiting the Structure of Cacospongionolide E: An Approach Based on Empirical Rules and NMR Calculations NSTL国家科技图书文献中心

Nishidono, Yuto | Tanaka, Ken - 《Magnetic Resonance in Chemistry》 - 2025,63(5/6) - 380～386 - 共7页

摘要： reported C-13 NMR chemical* shifts of cacospongionolide E* | , revealed that the reported C-13 NMR chemical* shifts of* | chemical shifts of CT type 2 than those of TT type 1 | empirical rules in C-13 NMR chemical* shift analysis and* | density functional theory (DFT)-based NMR chemical* shift*

关键词： C-13 | clerodane | DFT | marine natural products | NMR | NMR chemical shift calculations | sesterterpenoid | 13C

6. 1H and 2D-DOSY study of the micellar properties of a viscoelastic surfactant (cetyltrimethylammonium p-toluenesulfonate) and its physicochemical interactions with a carbohydrate based polymer (sodium alginate) NSTL国家科技图书文献中心

Elgendy A. | Saha A.... - 《Journal of Molecular Liquids》 - 2025,417 - 共13页

摘要：) was investigated by measuring the 1H-chemical shifts | was investigated by measuring both 1D 1H-chemical | shifts and diffusion coefficients from 2D-DOSY | amphiphile in deuterium oxide. An analysis of the chemical | shifts and the diffusion coefficients of both the

关键词： Complex formation | NMR spectroscopy | Polymers | Self-assembly | Surfactants

7. Computational NMR Structural Revision of Marinoaziridines A and B NSTL国家科技图书文献中心

Navarro-Vazquez, Arm... - 《Magnetic Resonance in Chemistry》 - 2025,63(3) - 216～219 - 共4页

摘要： and 13C chemical* shifts, as pyrroloquinoline* | The putative structures of alkaloids | marinoaziridine A and B, the last a recent target of total | synthesis, are here revised, on the basis of NMR computer | -assisted structural elucidation and DFT prediction of 1H

关键词： CASE | CASE‐3D | chemical shift prediction | DFT | marinoaziridine | NMR | pyrroloquinoline | structural revision | CASE-3D

8. Structure of Spider Silk Studied with Solid-State NMR NSTL国家科技图书文献中心

Tetsuo Asakura | Akira Naito - 《Advanced functional materials》 - 2025,35(15) - 2407544.1～2407544.28 - 共28页

摘要： chemical shifts, 2D spin-diffusion NMR, rotational echo | analyzing the ~13C conformation-dependent chemical shifts | Spider dragline silks exhibit remarkable | mechanical properties, combining both high strength and | toughness. These unique characteristics arise from the

关键词： ~13C solid-state NMR | conformation-dependent NMR chemical shift | polyalanine and glycine-rich regions | spider dragline silk

9. Analysis of the Ag M 4,5 EELS edge to study silver nanoparticle corrosion NSTL国家科技图书文献中心

Brennan, J. C. | MacLaren, D. A. - 《Journal of Microscopy》 - 2025,297(1) - 35～42 - 共8页

摘要：, focusing on the M(4,5 )edge. Chemical* shifts and changes* | Electron energy loss spectra collected from | fresh and corroded silver nanoparticles are compared | with those from a number of reference materials | in the energy loss near edge structure (ELNES) are

关键词： corrosion | EELS | ELNES | mechanism | nanoparticle | silver | sulphide

10. Using temperature coefficients to support resonance assignment of intrinsically disordered proteins NSTL国家科技图书文献中心

Putko, Paulina | Romero, Javier Agust...... - 《Journal of Biomolecular NMR》 - 2025,79(1) - 59～65 - 共7页

摘要： the low dispersion of chemical* shifts (CSs). Luckily* | ., rates of change of chemical* shifts with temperature* | that adding TCs to sets of chemical shifts | The resonance assignment of large | intrinsically disordered proteins (IDPs) is difficult due to

摘要： chemical shifts of hydroxy secondary oxidation products | chemical shifts were reproduced very accurately with the | computational chemical* shifts of the Gibbs low energy DFT* | Detailed DFT studies of 1H and 13C NMR | of various geometric isomers of conjugated

关键词： 1H and 13C chemical shifts | conjugated linoleic acid (CLA) methyl esters | DFT calculations | H-1 and C-13 chemical shifts

摘要： (sO2) through chemical* shift changes related to xenon* | chemical shift changes related to red blood cell | analysis of paO2 and dissolved‐phase chemical* shift* | resulted in a lower RBC chemical* shift and increased* | . Simple linear regression analysis of RBC chemical* shift*

关键词： arterial oxygen partial pressure | blood oxygenation saturation | chemical shift imaging | dissolved‐phase imaging | hyperpolarized xenon gas | magnetic resonance imaging | porcine animal model

摘要： N-H chemical* shifts. The strong H-bond formation* | chemical shift value THAT masquerades the identification | chemical shift changes. However, analysis of 13C NMR and | We present a DFT-PCM NMR study of 3 | -indoleacetic acid (3-IAA), used as a working example

关键词： 3-indoleacetic acid | acetic acid | DFT calculations | dimer | NMR chemical shifts | solvent effects | 3‐indoleacetic acid

摘要：This study systematically analyzed the quality | changes of two kinds of ready-to-eat crayfish products | (frying and boiling) during 4 degrees C refrigeration | , including changes in lipid oxidation indices like | thiobarbituric acid reactive substances (TBARS) value and

关键词： Ready-to-eat crayfish | Refrigeration | Quality changes | Health risk assessment | Biogenic amine

关键词： C-13 | clerodane | DFT | marine natural products | NMR | NMR chemical shift calculations | sesterterpenoid | 13C

摘要：) was investigated by measuring the 1H-chemical shifts | was investigated by measuring both 1D 1H-chemical | shifts and diffusion coefficients from 2D-DOSY | amphiphile in deuterium oxide. An analysis of the chemical | shifts and the diffusion coefficients of both the

关键词： Complex formation | NMR spectroscopy | Polymers | Self-assembly | Surfactants

摘要： and 13C chemical* shifts, as pyrroloquinoline* | The putative structures of alkaloids | marinoaziridine A and B, the last a recent target of total | synthesis, are here revised, on the basis of NMR computer | -assisted structural elucidation and DFT prediction of 1H

关键词： CASE | CASE‐3D | chemical shift prediction | DFT | marinoaziridine | NMR | pyrroloquinoline | structural revision | CASE-3D

摘要： chemical shifts, 2D spin-diffusion NMR, rotational echo | analyzing the ~13C conformation-dependent chemical shifts | Spider dragline silks exhibit remarkable | mechanical properties, combining both high strength and | toughness. These unique characteristics arise from the

关键词： ~13C solid-state NMR | conformation-dependent NMR chemical shift | polyalanine and glycine-rich regions | spider dragline silk

摘要：, focusing on the M(4,5 )edge. Chemical* shifts and changes* | Electron energy loss spectra collected from | fresh and corroded silver nanoparticles are compared | with those from a number of reference materials | in the energy loss near edge structure (ELNES) are

关键词： corrosion | EELS | ELNES | mechanism | nanoparticle | silver | sulphide

摘要： the low dispersion of chemical* shifts (CSs). Luckily* | ., rates of change of chemical* shifts with temperature* | that adding TCs to sets of chemical shifts | The resonance assignment of large | intrinsically disordered proteins (IDPs) is difficult due to

关键词： Temperature coefficients | Intrinsically disordered proteins | Tau protein

4008-161-200 800-990-8900

国家科技图书文献中心

摘要： chemical shifts of hydroxy secondary oxidation products | chemical shifts were reproduced very accurately with the | computational chemical shifts of the Gibbs low energy DFT | Detailed DFT studies of 1H and 13C NMR | of various geometric isomers of conjugated

关键词： 1H and 13C chemical shifts | conjugated linoleic acid (CLA) methyl esters | DFT calculations | H-1 and C-13 chemical shifts

摘要： (sO2) through chemical shift changes related to xenon | chemical shift changes related to red blood cell | analysis of paO2 and dissolved‐phase chemical shift | resulted in a lower RBC chemical shift and increased | . Simple linear regression analysis of RBC chemical shift

关键词： arterial oxygen partial pressure | blood oxygenation saturation | chemical shift imaging | dissolved‐phase imaging | hyperpolarized xenon gas | magnetic resonance imaging | porcine animal model

摘要： N-H chemical shifts. The strong H-bond formation | chemical shift value THAT masquerades the identification | chemical shift changes. However, analysis of 13C NMR and | We present a DFT-PCM NMR study of 3 | -indoleacetic acid (3-IAA), used as a working example

关键词： 3-indoleacetic acid | acetic acid | DFT calculations | dimer | NMR chemical shifts | solvent effects | 3‐indoleacetic acid

摘要：This study systematically analyzed the quality | changes of two kinds of ready-to-eat crayfish products | (frying and boiling) during 4 degrees C refrigeration | , including changes in lipid oxidation indices like | thiobarbituric acid reactive substances (TBARS) value and

关键词： Ready-to-eat crayfish | Refrigeration | Quality changes | Health risk assessment | Biogenic amine

摘要： reported C-13 NMR chemical shifts of cacospongionolide E | , revealed that the reported C-13 NMR chemical shifts of | chemical shifts of CT type 2 than those of TT type 1 | empirical rules in C-13 NMR chemical shift analysis and | density functional theory (DFT)-based NMR chemical shift

关键词： C-13 | clerodane | DFT | marine natural products | NMR | NMR chemical shift calculations | sesterterpenoid | 13C

摘要：) was investigated by measuring the 1H-chemical shifts | was investigated by measuring both 1D 1H-chemical | shifts and diffusion coefficients from 2D-DOSY | amphiphile in deuterium oxide. An analysis of the chemical | shifts and the diffusion coefficients of both the

关键词： Complex formation | NMR spectroscopy | Polymers | Self-assembly | Surfactants

摘要： and 13C chemical shifts, as pyrroloquinoline | The putative structures of alkaloids | marinoaziridine A and B, the last a recent target of total | synthesis, are here revised, on the basis of NMR computer | -assisted structural elucidation and DFT prediction of 1H

关键词： CASE | CASE‐3D | chemical shift prediction | DFT | marinoaziridine | NMR | pyrroloquinoline | structural revision | CASE-3D

摘要： chemical shifts, 2D spin-diffusion NMR, rotational echo | analyzing the ~13C conformation-dependent chemical shifts | Spider dragline silks exhibit remarkable | mechanical properties, combining both high strength and | toughness. These unique characteristics arise from the

关键词： ~13C solid-state NMR | conformation-dependent NMR chemical shift | polyalanine and glycine-rich regions | spider dragline silk

摘要：, focusing on the M(4,5 )edge. Chemical shifts and changes | Electron energy loss spectra collected from | fresh and corroded silver nanoparticles are compared | with those from a number of reference materials | in the energy loss near edge structure (ELNES) are

关键词： corrosion | EELS | ELNES | mechanism | nanoparticle | silver | sulphide

摘要： the low dispersion of chemical shifts (CSs). Luckily | ., rates of change of chemical shifts with temperature | that adding TCs to sets of chemical shifts | The resonance assignment of large | intrinsically disordered proteins (IDPs) is difficult due to

关键词： Temperature coefficients | Intrinsically disordered proteins | Tau protein

4008-161-200 800-990-8900

国家科技图书文献中心

摘要： chemical shifts of hydroxy secondary oxidation products | chemical shifts were reproduced very accurately with the | computational chemical* shifts of the Gibbs low energy DFT* | Detailed DFT studies of 1H and 13C NMR | of various geometric isomers of conjugated

摘要： (sO2) through chemical* shift changes related to xenon* | chemical shift changes related to red blood cell | analysis of paO2 and dissolved‐phase chemical* shift* | resulted in a lower RBC chemical* shift and increased* | . Simple linear regression analysis of RBC chemical* shift*

摘要： N-H chemical* shifts. The strong H-bond formation* | chemical shift value THAT masquerades the identification | chemical shift changes. However, analysis of 13C NMR and | We present a DFT-PCM NMR study of 3 | -indoleacetic acid (3-IAA), used as a working example

摘要： and 13C chemical* shifts, as pyrroloquinoline* | The putative structures of alkaloids | marinoaziridine A and B, the last a recent target of total | synthesis, are here revised, on the basis of NMR computer | -assisted structural elucidation and DFT prediction of 1H

摘要：, focusing on the M(4,5 )edge. Chemical* shifts and changes* | Electron energy loss spectra collected from | fresh and corroded silver nanoparticles are compared | with those from a number of reference materials | in the energy loss near edge structure (ELNES) are

摘要： the low dispersion of chemical* shifts (CSs). Luckily* | ., rates of change of chemical* shifts with temperature* | that adding TCs to sets of chemical shifts | The resonance assignment of large | intrinsically disordered proteins (IDPs) is difficult due to