MRC 致力于快速发表与磁共振技术发展有关的论文，或者这些技术的应用在其中发挥了关键作用。邀请在 NMR、ESR 和 NQR 的所有领域工作的科学家投稿，并发表描述化学、结构生物学和材料化学所有分支应用的论文。该杂志不仅对从事学术研究的科学家特别感兴趣，而且对从事学术研究的科学家特别感兴趣。还有那些在商业组织中工作的人，他们需要跟上磁共振技术最新的实际应用。

Magnetic Resonance in Chemistry is dedicated to the rapid publication of papers related to the development of magnetic resonance techniques or their critical applications in relevant fields. We invite scientists working in all areas of NMR, ESR, and NQR to submit papers that describe applications across all branches of chemistry, structural biology, and materials chemistry. This journal is particularly interested in contributions from academic researchers, as well as professionals in commercial organizations who need to stay updated on the latest practical applications of magnetic resonance technology.

《Magnetic Resonance in Chemistry》致力于快速发表与磁共振技术发展相关的论文，或这些技术在相关领域中的关键应用。我们邀请在核磁共振（NMR）、电子自旋共振（ESR）和核四极共振（NQR）等领域工作的科学家投稿，发表涉及化学、结构生物学和材料化学各个分支的应用论文。该期刊不仅对从事学术研究的科学家感兴趣，也欢迎在商业组织中工作的专业人士，他们希望了解磁共振技术的最新实际应用。

Magnetic Resonance in Chemistry

Abstract Cyclic ketones from cyclobutanone to cyclohexadecanone were labelled with deuterium in the α‐position. The deuterium isotope effect on the 13 C NMR spectra was measured and in some cases was indicative of perturbation of conformational equilibrium. Similar effects were observed with acyclic ketones. The results were confirmed by temperature‐dependent measurements and molecular mechanics calculations.

Stefan Berger

Bernd W. K. Diehl

Deuterium isotope effects as a conformational probe in cyclic and acyclic ketones

氘同位素效应作为环状和非环状酮的构象探针

Abstract For harman, a key molecule in the structure elucidation of β‐carboline‐type plant alkaloids, an unambiguous assignment of the 13 C NMR spectrum is given, based on two‐dimensional INADEQUATE spectroscopy. One‐bond carbon—carbon coupling constants have been obtained from one‐dimensional INADEQUATE spectra. The unequivocal results obtained by these methods allow the correction of all earlier, controversial resonance assignments for harman in the literature. The assignments for a number of related molecules will, in turn, have to be corrected.

D. H. Welti

Revision of the 13C NMR signal assignment of harman, based on one‐ and two‐dimensional INADEQUATE spectroscopy

基于一维和二维INADEQUATE光谱的哈曼13C NMR信号归属修订

ABSTRACT New psychoactive substances (NPS)—designed to mimic various legal or illegal substances—are an emerging worldwide health problem. Their identification and quantification in either complex seized samples or powders are critical; moreover, their determination in biological fluids is an intriguing goal in the forensic toxicology field. Synthetic cathinones are one of the most important groups among NPS. The current paper was designed as a pilot study to investigate the application of NMR techniques to identify and quantify unknown NPS compounds in deuterated dimethyl sulfoxide (DMSO‐ d 6 ) and in urine using the synthetic cathinone benzylone (3,4‐methylenedioxy‐ N ‐benzylcathinone, BMDP) as a pilot compound. In the first part of our study, nuclear magnetic resonance (NMR) spectroscopic characterization was performed using 1D and 2D homonuclear and heteronuclear NMR spectroscopic methods as long as diffusion ordered spectroscopy (DOSY). Following the above, the assignment of benzylone in DMSO‐ d 6 was performed, and a distinct spectroscopic pattern was proposed. In the second part of our study, a NMR spectroscopic approach was applied for benzylone identification and quantification in a spiked with benzylone urine. Following the above, the assignment of benzylone in spiked urine was performed. A distinct pattern of the H11, H14, H15, and H8 signals on the 1 H NMR spectra was observed and suggested as a “NMR spectroscopic pattern/signature” enabling the identification of benzylone moieties in urine. On the other hand, the applied NMR techniques showed low sensitivity in quantitating benzylone in spiked urine. Overall, our results are promising in using NMR for structure determination of unknown compounds in urine.

D. Florou

V. A. Boumba

G. C. Tsiafoulis

Nuclear Magnetic Resonance Spectroscopic Characterization and Determination of the New Psychoactive Substance Benzylone: Application in a Biological Fluid

核磁共振波谱法对新型精神活性物质苯甲酮的表征与测定：在生物液体中的应用

ABSTRACT Overcoming line broadening of labile protons and achieving high‐resolution NMR spectra is crucial for the structural and conformational analysis of organic molecules. Recently, Ma et al. (Magn. Reson. Chem. 2024, 62, 198–207) demonstrated the effectiveness of 2,2,2‐trifluoroacetic acid (TFA) in sharpening NMR signals for nitrogen‐containing compounds which exhibit prototropic tautomerization or conformational isomerism using high molar ratio of [acids]/[solute] ~ 5 to 200. In this commentary, we provide an overview of earlier publications and highlight the extensive applications of TFA in enhancing NMR resolution across a variety of organic functional groups, with the use of very small ratios of [acids]/[solute] ~ 10 −3 to 10 −2 . The prospects for the unequivocal structure analysis using labile protons as the starting point will be analyzed.

Pantelis Charisiadis

Themistoklis Venianakis

Christina D. Papaemmanouil

Alexandra Primikyri

Andreas G. Tzakos

Michael G. Siskos

Ioannis P. Gerothanassis

On the Use of Strong Proton Donors as a Tool for Overcoming Line Broadening in NMR: A Comment

关于使用强质子供体作为克服核磁共振谱线展宽工具的评论

Alpinia zerumbet (Pers.) B.L.Burtt & R.M.Sm, known as shell ginger, is an aromatic plant widely distributed in tropical and subtropical regions. In Guizhou Province of China, its mature fruits have been used by the Miao people for the treatment of cardiovascular diseases. Although the bioactivities of mature fruits of A. zerumbet are derived from phytochemicals in the seeds and pericarps of the plant, there remains a dearth of reports on the isolation of phytochemicals from the pericarp of A. zerumbet. In the present study, the pericarps of mature fruits of A. zerumbet were extracted, and two new kavalactone dimers, alpingsin E (1) and aniba dimer D (2), were isolated. Their structures were determined on the basis of extensive spectroscopic analysis and NMR calculations. Especially, density functional theory-based NMR chemical shift calculations were employed to elucidate and confirm the relative configuration of 1 and 2.

Yuto Nishidono

Ken Tanaka

Structure Elucidation of New Kavalactone Dimers From <scp>Alpinia zerumbet</scp> Pericarps Using NMR Calculations

利用NMR计算解析来自<scp>艳山姜</scp>果皮的新的卡瓦内酯二聚体的结构阐明

NMR is a well-established analytical technique that enables the identification and quantification of several compounds in complex mixtures. The implementation of automated analysis software enhances this process by comparing sample spectra with a library of standard reference spectra. One of the key parameters in libraries is the signal line width; however, this may result in a concentration bias for compounds with broad signals, particularly those that are complexing. This study aims to evaluate the quantification of seven compounds commonly present in wine with complexing activity. Four automatic programs and manual deconvolution were used to quantify mixtures of these compounds at known concentrations, both in the presence of cations and with the addition of ethylenediamine-tetraacetate (EDTA) as a chelating agent. Additionally, malate was quantified in a wine sample using the standard addition method, both with and without EDTA. The findings illustrate that three of the programs, which employ the signal width value, underestimate compound concentrations in the presence of cations due to signal broadening. This error was mitigated by the EDTA addition. In contrast, the remaining software, which did not utilize signal line width, obtained similar concentrations in both cases. Future investigations involving the automatic analysis of compounds with complexing activity should take care of sample preparation and/or algorithm selection. Furthermore, future software development should consider allowing flexible adjustments of signal line width in their workflow.

Circe C. Hernández‐Espino

Martha E. García‐Aguilera

Alan Emmanuel Aguilar Valeriano

Nuria Esturau‐Escofet

Evaluation of Automatic Analysis Software for 1H NMR Spectra Quantification. Impact of Signal Broadening and EDTA Addition

自动分析软件对1H NMR谱定量的评估：信号展宽与EDTA添加的影响

Forensic laboratories play a pivotal role in identifying and quantifying drugs in police seizures, often using spectroscopic techniques in combination with chromatographic methods that rely on chemical reference substances (CRS). The demand for a wide variety of CRS is critical, not only for common drugs like cocaine but also for the rapidly increasing number of new psychoactive substances (NPS), which emerge weekly. However, acquiring CRS is costly and bureaucratic because of the restricted circulation of these substances. Nuclear magnetic resonance (NMR) offers a viable alternative to identifying and quantifying substances without the need for specific CRS for each analyte. Although NMR equipment is commonly available at universities, it is typically absent from police laboratories because of its high initial cost. This work highlights a successful partnership between a forensic laboratory and university-based NMR facilities as a cost-effective strategy for obtaining CRS. A case study involving four substances-cocaine, two recently scheduled NPS, metonitazene and dipentylone, and ADB-5'Br-BUTINACA-demonstrates the effectiveness of this collaboration. This partnership allowed the generation of conclusive reports for seized substances, providing early warnings about NPS and helping to prevent potential outbreaks and public health crises. Additionally, the strategy facilitated the acquisition of expensive CRS from samples that would otherwise be destroyed, at a reduced cost and within a shorter timeframe. Furthermore, this partnership enhances student training in advanced instrumental analysis and research, showcasing the benefits of collaboration between forensic and academic institutions.

Luciano Chaves Arantes

Dâmaris Silveira

Gabriel Magno Sousa de Azerêdo

Omar Enrique Estrada Semprun

Aline Lima de Oliveira

Luiz Eduardo Celino Benedito

Luciano Morais Lião

Gerlon de Almeida Ribeiro Oliveira

Enhancing Forensic Laboratories Through University Collaboration: Obtaining Conclusive Reports and Reference Materials via NMR

通过大学合作提升法医实验室：利用核磁共振获取结论性报告和参考资料

Abbreviation	Magnetic Reson in Chemistry
Journal Impact	1.95
Quartiles(Global)	SPECTROSCOPY(Q2)

ISSN	0749-1581, 1097-458X
h-index	80

Publication Information	Publisher: John Wiley and Sons Ltd，Publishing cycle: Monthly，Journal Type: journal，Open Access Journals: No
Basic data	Year of publication: 1985，Proportion of original research papers: 94.20%，Self Citation Rate:10.50%， Gold OA Rate: 26.41%
Average review cycle	网友分享经验：偏慢,4-8周
Average recruitment ratio	网友分享经验：容易

Magnetic Resonance in Chemistry

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Deuterium isotope effects as a conformational probe in cyclic and acyclic ketones

Revision of the ¹³C NMR signal assignment of harman, based on one‐ and two‐dimensional INADEQUATE spectroscopy

Nuclear Magnetic Resonance Spectroscopic Characterization and Determination of the New Psychoactive Substance Benzylone: Application in a Biological Fluid

On the Use of Strong Proton Donors as a Tool for Overcoming Line Broadening in NMR: A Comment

Structure Elucidation of New Kavalactone Dimers From Alpinia zerumbet Pericarps Using NMR Calculations

Nuclear Magnetic Resonance Spectroscopic Characterization and Determination of the New Psychoactive Substance Benzylone: Application in a Biological Fluid

Evaluation of Automatic Analysis Software for ¹H NMR Spectra Quantification. Impact of Signal Broadening and EDTA Addition

Structure Elucidation of New Kavalactone Dimers From Alpinia zerumbet Pericarps Using NMR Calculations

On the Use of Strong Proton Donors as a Tool for Overcoming Line Broadening in NMR: A Comment

Enhancing Forensic Laboratories Through University Collaboration: Obtaining Conclusive Reports and Reference Materials via NMR