Magnetic Resonance in Chemistry最新文献

Crude Oil Analysis by Low-Field NMR Relaxometry. 低场核磁共振弛豫法分析原油。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2026-06-01 Epub Date: 2026-03-15 DOI: 10.1002/mrc.70096

Salim Ok, Marsel Fazlyyyakhmatov

{"title":"Crude Oil Analysis by Low-Field NMR Relaxometry.","authors":"Salim Ok, Marsel Fazlyyyakhmatov","doi":"10.1002/mrc.70096","DOIUrl":"10.1002/mrc.70096","url":null,"abstract":"Reliable characterization of crude oil properties remains a central task in petroleum research and industry. Conventional methods established by ASTM standards are time-consuming and rely on toxic reagents, which have motivated the development of alternative approaches. Low-field nuclear magnetic resonance (LF-NMR) has emerged as one such method, offering low cost, simple operation, and minimal sample preparation. In this review, we summarize recent progress in applying LF-NMR relaxometry to crude oils and their fractions. Particular attention is given to correlations between relaxation times, viscosity, and density, and to the use of machine learning techniques to improve the prediction of these parameters. Applications to crude oil emulsions are also considered, where LF-NMR provides insights into droplet size distributions, phase composition, and stability. Finally, advances in SARA analysis are discussed, including new approaches that extend LF-NMR characterization to complex water-oil systems. Together, these studies demonstrate that LF-NMR relaxometry is a versatile tool with strong potential for rapid, nondestructive analysis, contributing to both laboratory characterization and practical flow assurance in petroleum production.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":"568-583"},"PeriodicalIF":1.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147463656","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantitative Competition Binding of Fluorinated Ligands by Real-Time ¹⁹F In-Cell NMR to Assess Isoform Selectivity in Human Cells. 实时19F细胞内核磁共振定量竞争结合氟化配体评估人细胞中异构体的选择性。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2026-06-01 Epub Date: 2026-03-22 DOI: 10.1002/mrc.70098

Azzurra Costantino, Letizia Barbieri, Simone Giovannuzzi, Alessio Nocentini, Claudiu T Supuran, Enrico Luchinat

{"title":"Quantitative Competition Binding of Fluorinated Ligands by Real-Time 19F In-Cell NMR to Assess Isoform Selectivity in Human Cells.","authors":"Azzurra Costantino, Letizia Barbieri, Simone Giovannuzzi, Alessio Nocentini, Claudiu T Supuran, Enrico Luchinat","doi":"10.1002/mrc.70098","DOIUrl":"10.1002/mrc.70098","url":null,"abstract":"Drug development is a risky endeavour with a high failure rate, often caused by the limited ability to predict the efficacy and interactions of candidate drugs in a native cellular environment. In this context, in-cell NMR spectroscopy is a promising tool for assessing drug-target binding directly in living cells, thereby improving the screening and development of new molecules. In this study, we used real-time in-cell 19F NMR spectroscopy in a flow bioreactor to observe competitive binding of fluorinated benzenesulfonamide derivatives to three cytosolic isoforms of carbonic anhydrase. Quantitative measurement of the dissociation constants relative to a spy ligand allowed an accurate ranking of the compounds based on their intracellular affinities for each isoform. The use of two fluorinated ligands allowed simultaneous observation of spy ligand displacement and test ligand binding, as well as estimation of the effective ratio of free ligand concentrations under poor solubility conditions. We also show that signal saturation caused by short repetition times, which can significantly impact the analysis, can be easily corrected a posteriori. Overall, we show that real-time in-cell 19F NMR spectroscopy can reliably quantify drug-target binding in the cellular environment, paving the way for future applications in drug discovery.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":"584-593"},"PeriodicalIF":1.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13135872/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147499417","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of Reaction Kinetics of the Selective Hydrogenation of a Terminal Alkyne Under Industrially Relevant Conditions With Benchtop NMR Spectroscopy. 工业相关条件下末端炔选择性加氢反应动力学的台式核磁共振研究。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2026-06-01 Epub Date: 2026-03-10 DOI: 10.1002/mrc.70091

Patrick Sterner, Mery Hach, Regina Berg, Christoph Stock, Daniel Holland, Erik von Harbou

{"title":"Investigation of Reaction Kinetics of the Selective Hydrogenation of a Terminal Alkyne Under Industrially Relevant Conditions With Benchtop NMR Spectroscopy.","authors":"Patrick Sterner, Mery Hach, Regina Berg, Christoph Stock, Daniel Holland, Erik von Harbou","doi":"10.1002/mrc.70091","DOIUrl":"10.1002/mrc.70091","url":null,"abstract":"Heterogeneously catalyzed hydrogenations are pivotal in the chemical industry. Studying these reactions often demands significant experimental effort due to safety requirements, elevated pressures and temperatures, and the operational modes of traditional laboratory reactors. To address these challenges, we propose an automated, efficient, and cost-effective method for characterizing such reactions within a kinetic laboratory setting. Utilizing benchtop NMR as a noninvasive, automatable analytical tool offers advantages in terms of space and cost over high-frequency NMR, though its limited spectral resolution may restrict applicability to certain reaction systems. In this study, we investigate the hydrogenation of 2-methyl-3-butyn-2-ol (MBY) to 2-methyl-3-buten-2-ol (MBE) as a model reaction. While literature provides extensive data on the main components, the formation of side products remains inadequately explained. Conducting the reaction in a batch reactor, we assess the detection and quantification of side products. Samples withdrawn during hydrogenation are analyzed using benchtop NMR coupled with a quantum-mechanical Bayesian quantitative NMR analysis, employing component knowledge to quantify mixtures through mathematical modeling. We collect kinetic data, gaining both qualitative and quantitative insights into the reaction network at temperatures up to 80°C and a pressure of 10 bar. Our findings demonstrate that the reaction mixture's composition can be quantitatively monitored in real-time, facilitating the derivation of kinetic parameters. Despite the minor formation of various side products, we successfully quantify dimeric reaction products and evaluate process parameters influencing their formation. The integration of a reactor, online benchtop NMR, and advanced qNMR data analysis yields high-quality results essential for process optimization.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":"539-554"},"PeriodicalIF":1.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147390352","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Reproducible Workflow for Modelling of ¹H to ¹³C Polarization Transfer Kinetics Using Solid-State NMR. 使用固态核磁共振模拟1H至13C极化转移动力学的可重复工作流程。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2026-06-01 Epub Date: 2026-03-09 DOI: 10.1002/mrc.70090

D Jacob, X Falourd, C Deborde, M Lahaye, C Rondeau-Mouro

{"title":"A Reproducible Workflow for Modelling of 1H to 13C Polarization Transfer Kinetics Using Solid-State NMR.","authors":"D Jacob, X Falourd, C Deborde, M Lahaye, C Rondeau-Mouro","doi":"10.1002/mrc.70090","DOIUrl":"10.1002/mrc.70090","url":null,"abstract":"Quantitative analysis of solid-state NMR data, based on magic-angle spinning with cross-polarization experiments (CP-MAS), often requires extensive signal processing, from the transformation of raw time-domain data (FIDs) to the extraction of quantitative data and the modelling of signal intensity kinetics. Many current workflows rely on semi-manual peak fitting and heterogeneous tools across laboratories for intensity curve modelling, limiting reproducibility and throughput. In this work, we propose a fully reproducible and open workflow combining two key methodological approaches: (1) an adaptive bucketing approach, extraction of relevant variables for analysis (ERVA), implemented in NMRProcFlow application, to automatically segment 13C spectra into chemically relevant spectral regions; and (2) an online modelling platform that allows users to fit intensity curves over contact time with multiple models, guided by objective indicators including fit quality scores and parameter sensitivity metrics. This integrated approach provides a fast, user-friendly and transparent path from FIDs to kinetic model parameters, opening new perspectives for reproducible quantitative solid-state NMR.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":"532-538"},"PeriodicalIF":1.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13135873/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147390423","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Projected Volume Method for Accurate Measurement of Cross-Peak Intensity in Two-Dimensional NMR Spectra. 二维核磁共振光谱中交叉峰强度精确测量的投影体积法。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2026-06-01 Epub Date: 2026-03-16 DOI: 10.1002/mrc.70095

Daisuke Kohda, Seiichiro Hayashi, Kyoko Furuita, Chojiro Kojima

{"title":"Projected Volume Method for Accurate Measurement of Cross-Peak Intensity in Two-Dimensional NMR Spectra.","authors":"Daisuke Kohda, Seiichiro Hayashi, Kyoko Furuita, Chojiro Kojima","doi":"10.1002/mrc.70095","DOIUrl":"10.1002/mrc.70095","url":null,"abstract":"Trandolapril, an angiotensin-converting enzyme (ACE) inhibitor, undergoes two-state exchange in organic solvents arising from cis-trans isomerization around a N-C bond. A previous NMR study reported different equilibrium constants depending on which 1H nuclei were used for analysis. Such variations have been attributed to experimental error but require experimental resolution. In this study, we developed a new method for measuring cross-peak volumes based on a projection technique and applied the method to a series of two-dimensional 1H-13C HSQC spectra of trandolapril, acquired using the time-zero HSQC (HSQC0) scheme. The Proj-Vol method yielded consistent equilibrium constant values across multiple 1H nuclei, demonstrating that trandolapril has a single equilibrium constant, consistent with its single exchange mechanism. The Proj-Vol method is based on constructing 1D 13C projections of narrow rectangular regions around the cross-peaks. The use of 1D projection provides several advantages, including fewer fitting parameters and the elimination of the need to consider peak splitting due to 1H homonuclear J-couplings. It also offers other useful benefits, such as a narrower projection box size to reduce the contributions of other diagonally overlapping cross-peaks in 2D HSQC spectra, the improved signal-to-noise ratio of projection spectra by slice summation, and the cancellation of dispersion components caused by spectral misphasing in the 1H dimension. These advantages and benefits increase the accuracy of cross-peak volume determination in 2D HSQC spectra, compared with existing methods that directly fit 2D cross-peak shapes.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":"555-567"},"PeriodicalIF":1.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147468356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Stopped-Flow Instrument for Millisecond Timescale Reaction Monitoring on a Standard NMR Spectrometer. 一种用于标准核磁共振谱仪毫秒级反应监测的停流仪。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2026-05-05 DOI: 10.1002/mrc.70114

Andrew M R Hall, Edward J King, Lloyd A L Mitchell, George A Steedman, Stuart Johnstone, Clark Landis, Guy C Lloyd-Jones

{"title":"A Stopped-Flow Instrument for Millisecond Timescale Reaction Monitoring on a Standard NMR Spectrometer.","authors":"Andrew M R Hall, Edward J King, Lloyd A L Mitchell, George A Steedman, Stuart Johnstone, Clark Landis, Guy C Lloyd-Jones","doi":"10.1002/mrc.70114","DOIUrl":"https://doi.org/10.1002/mrc.70114","url":null,"abstract":"We report a new stopped-flow instrument designed for initiation and analysis of rapid reactions using standard NMR spectrometers and probes. The instrument is capable of kinetic measurements on mixing-initiated reactions with half-lives as short as 5 milliseconds. Design features of the instrument are discussed, with high-speed video footage, pressure and NMR line-shape data used to characterise mixing and stopping of reagent flows. The reactants are thermally and magnetically equilibrated prior to initiation of mixing and transport of the nascent reaction to the active volume for application of the NMR pulse sequence, ensuring near-quantitative results. NMR data acquisition and processing require special considerations for fast reactions, and simulations were carried out to investigate the effect of composite instrument dead times on the observed rate constant. The kinetics of base-mediated hydrolysis of methyl formate (1H) and pentafluorophenyl boronic acid (19F) are employed to demonstrate the capability of the stopped-flow instrument for the reproducible generation of NMR data from fast reactions. Full details of the design and construction of the instrument, together with engineering and electronics drawings, are provided as supporting information. The system requires no permanent modifications to the spectrometer or console.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.4,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147839836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Pure Gaussian Apodisation Reduces Integral Crosstalk Sensitivity in Quantitative NMR. 纯高斯散射降低定量核磁共振积分串扰灵敏度。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2026-05-04 DOI: 10.1002/mrc.70113

A Flook, C S Raman, G C Lloyd-Jones

{"title":"Pure Gaussian Apodisation Reduces Integral Crosstalk Sensitivity in Quantitative NMR.","authors":"A Flook, C S Raman, G C Lloyd-Jones","doi":"10.1002/mrc.70113","DOIUrl":"https://doi.org/10.1002/mrc.70113","url":null,"abstract":"Exponential apodisation is routinely applied in quantitative NMR measurements to increase signal-to-noise ratio (SNR) and integral precision, with a peak broadening effect. However, apodisation suitability is typically evaluated using SNR and peak broadening metrics and does not consider how apodisation alters peak area distribution. Here, we assess how exponential apodisation extends peak wings and relocates area away from the peak centre. This necessitates larger integral regions to account for the same area, increasing the potential for peak overlap and introducing variability in the trueness of the measurement. As an alternative, we show that a pure Gaussian apodisation can deliver comparable SNR improvements to the common exponential apodisation when tuned to a matched broadening criterion, reducing overlap of peak wings and improving robustness of finite-window integration. As a result, the narrower line width prior to apodisation can be used to guide appropriate integral region choice. Overall, a pure Gaussian apodisation is demonstrated to be a robust alternative to exponential apodisation, especially in conjunction with complex 1D NMR spectra.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.4,"publicationDate":"2026-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147839814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

NMR in Mexico and Central America. 核磁共振在墨西哥和中美洲。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2026-05-03 DOI: 10.1002/mrc.70116

Armando Ariza-Castolo

引用次数: 0

Differentiation of Plant and Animal-Derived Cholesterol Using irm-¹³C NMR and IRMS. 利用irm-13C核磁共振和IRMS鉴别动植物源性胆固醇。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2026-04-29 DOI: 10.1002/mrc.70112

Anika M Singh, Subir Chakraborty, Remington X Poulin, R Thomas Williamson

引用次数: 0

Facilitating Total Lineshape Analysis of Complex NMR Spectra With FOMA and ANATOLIA-X Multiplet Fitting Tools, Exemplified by the Vinyl Norbornene Case. 利用FOMA和ANATOLIA-X多元拟合工具促进复杂核磁共振谱的总线形分析，以乙烯基降冰片烯为例。