Magnetic Resonance in Chemistry最新文献

Enhanced Analysis of Curcuminoids in Turmeric via Selective Homodecoupled 1D ¹H NMR. 姜黄中姜黄素的选择性同解耦1D 1H NMR强化分析。

IF 1.9 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-06-16 DOI: 10.1002/mrc.70000

Naresh K S, Anisha Biswas, Sachin R Chaudhari

{"title":"Enhanced Analysis of Curcuminoids in Turmeric via Selective Homodecoupled 1D 1H NMR.","authors":"Naresh K S, Anisha Biswas, Sachin R Chaudhari","doi":"10.1002/mrc.70000","DOIUrl":"https://doi.org/10.1002/mrc.70000","url":null,"abstract":"Curcuminoids, including curcumin, demethoxycurcumin, and bisdemethoxycurcumin, are vital for quality control in food, nutraceuticals, and pharmaceuticals. Conventional 1D 1H NMR can face challenges in spectral interpretation when dealing with overlapping signals and complex coupling patterns, especially in structurally similar compounds like curcuminoids. This study explores the use of selective homodecoupled 1D 1H NMR spectroscopy as a complementary technique to enhance spectral resolution and facilitate peak assignment in curcuminoid analysis. By collapsing multiplet structures such as doublets observed in the 6.6- to 6.8-ppm region for vinylic protons into singlets, this method offers improved spectral clarity. Although absolute quantification still requires deconvolution, the approach aids in more straightforward relative integration and identification of components within curcuminoid mixtures from turmeric samples. The results demonstrate improved interpretability compared with conventional 1H NMR under similar conditions. Comparative analysis with HPLC showed excellent agreement, with standard deviations under 2% for most samples. The selective homodecoupled 1D 1H NMR method proved robust and reliable, offering an effective tool for profiling curcuminoids and potential application to other natural product mixtures.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144310140","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

Extracting Trends From NMR Data With TrAGICo: A Python Toolbox. 用TrAGICo从NMR数据中提取趋势：Python工具箱。

IF 1.9 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-06-12 DOI: 10.1002/mrc.5537

Letizia Fiorucci, Francesco Bruno, Leonardo Querci, Adam Kubrak, Jlenia Bindi, Nebojša Rodić, Giulia Licciardi, Enrico Luchinat, Giacomo Parigi, Mario Piccioli, Enrico Ravera

引用次数: 0

Are the Structural Analogues and Charged Homologues of Carbones Pseudoallenes (R₂C=C=CR₂), Pseudocarbenes (R₂C-C:^-=C⁺R₂) or Pseudocarbones (R₂C⁺-C^2--C⁺R₂)? An Answer Given on the Magnetic Criterion. 碳类化合物的结构类似物和带电同源物是假烯（R2C=C=CR2）、假碳类（R2C-C:-=C+R2）还是假碳类（R2C+- c2—C+R2）？关于磁准则的回答。

IF 1.9 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-06-02 DOI: 10.1002/mrc.5539

Erich Kleinpeter, Andreas Koch

{"title":"Are the Structural Analogues and Charged Homologues of Carbones Pseudoallenes (R2C=C=CR2), Pseudocarbenes (R2C-C:-=C+R2) or Pseudocarbones (R2C+-C2--C+R2)? An Answer Given on the Magnetic Criterion.","authors":"Erich Kleinpeter, Andreas Koch","doi":"10.1002/mrc.5539","DOIUrl":"https://doi.org/10.1002/mrc.5539","url":null,"abstract":"Carbones bear the same resonance contributor X+-C2--Y+ (X+, Y+ = PR3 +, CR2 +, SR2 +, SeR2 +, S+R2 = NR) and exhibit unique bonding and donating properties at the central carbon atom. Both the analogues of carbones C+-Z2--C+ (Z = Si, Ge, Sn, Pb) and the large number of charged main group homologues C=Z=C (Z = B-, Al-, Ga-, N+, P+, As+, Sb+, Bi+, O2+, S2+, Se2+ and Te2+) are known for comparable bonding and donating properties. The electronic structure of the carbone homologues and analogues has been studied on basis of both their geometry and their spatial magnetic properties (through-space-NMR-shieldings [TSNMRSs]) with regard to the present dominating electronic structure (beside carbone-like [+C-Z2--C+] also allene-like [C=Z=C] or carbene-like [+C-Z-=C]). TSNMRS values have been calculated using the GIAO perturbation method employing the nucleus independent chemical shift (NICS) concept and the results visualized as iso-chemical-shielding surfaces (ICSS) of various size and direction. The synergy of geometry (bond lengths, bond angles of linear, bent, orthogonal or twisted structures) and the spatial magnetic properties (anisotropy effect of C=C in allene-like or partial C=C double bonds in carbene-like structures, and the ball-like anisotropy effect of central hetero atom Z of carbone-like structures) provide a comprehensive picture of the respective structure and the dominating resonance contributor.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144208881","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

Automated Data Processing Workflows for Non-Expert Users of NMR Facilities. NMR设施的非专家用户的自动数据处理工作流。

IF 1.9 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-05-30 DOI: 10.1002/mrc.5540

Armin Afrough, Maria Pérez-Mendigorri, Thomas Vosegaard

{"title":"Automated Data Processing Workflows for Non-Expert Users of NMR Facilities.","authors":"Armin Afrough, Maria Pérez-Mendigorri, Thomas Vosegaard","doi":"10.1002/mrc.5540","DOIUrl":"https://doi.org/10.1002/mrc.5540","url":null,"abstract":"The cost and complexity of modern NMR spectrometers have led to the establishment of centralized, ultrahigh-field facilities with multiple instruments that benefit from shared infrastructure and expertise. Many users have no NMR background, as they come from diverse scientific fields. This requires either heavy involvement of NMR experts in the data treatment or that data processing workflows are made user-friendly, robust, and amenable to automation. This paper discusses how at the Danish Center for Ultrahigh Field NMR Spectroscopy at Aarhus University we develop automated-or guided-data processing workflows to serve the broad community of users of the Center. By providing consistency checks in the algorithms and reporting intermediate results, our data analysis tools raise flags if they are-or are likely-failing. We illustrate this approach with two examples: an automated quantitative lipidomics workflow and a semi-automated multi-exponential relaxation analysis in food matrices. The lipidomics workflow uses 1H-31P TOCSY spectra, database matching, and quantitative 31P measurements, while color-coded reliability labels highlight potential pitfalls. The multi-exponential relaxation analysis automatically determines an appropriate value for the regularization parameter via the L-curve. Both examples show how guided automation reduces expert supervision and accelerates data processing. We plan to further refine these automated workflows, share our software openly, and explore additional application areas to foster a semi-automated NMR facility.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144191961","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 and Chemometric Analysis of Verbascoside and Isoverbascoside Produced in Tecoma stans In Vitro Cultures. Tecoma stan体外培养毛蕊花糖苷和异长叶花糖苷的核磁共振和化学计量分析。

IF 1.9 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-05-29 DOI: 10.1002/mrc.5538

David Paniagua-Vega, Ariana Arlene Huerta-Heredia, María Guadalupe Sánchez-Otero, Noemí Waksman-Minsky, J Ricardo Lucio-Gutiérrez, Alma L Saucedo

{"title":"NMR and Chemometric Analysis of Verbascoside and Isoverbascoside Produced in Tecoma stans In Vitro Cultures.","authors":"David Paniagua-Vega, Ariana Arlene Huerta-Heredia, María Guadalupe Sánchez-Otero, Noemí Waksman-Minsky, J Ricardo Lucio-Gutiérrez, Alma L Saucedo","doi":"10.1002/mrc.5538","DOIUrl":"https://doi.org/10.1002/mrc.5538","url":null,"abstract":"Verbascoside and isoverbascoside are phenylethanoid glycosides with reported biological activities such as neuroprotection, hepatoprotection, anti-inflammatory, antimicrobial, anticancer, and antioxidant properties. These compounds are constitutively present in roots, stems, leaves, and flowers of various plant species, including Tecoma stans. In Mexico, this plant is traditionally used as a safe and effective herbal treatment for chronic diseases and its complications including diabetes and renal and hepatic disorders. The potential pharmacological applications of verbascoside and isoverbascoside have conducted efforts to produce these compounds in cell and plant tissue cultures. In this study, T. stans root and plantlet in vitro cultures were established as potential sources of verbascoside and isoverbascoside, and NMR was used as primary analytical tool. As a first step, proton and bidimensional NMR analysis confirmed the presence of verbascoside and isoverbascoside in T. stans in vitro culture extracts. Subsequently, their contents were quantified by means of quantitative NMR (qNMR) based on the external standard PULCON method. Furthermore, 1H-NMR spectral data were used to develop a descriptive PLS-DA model, which confirms the qNMR results. This model indicated that differences in the amounts and proportions of verbascoside and isoverbascoside produced by roots and plantlets are the primary factors in distinguishing these samples. These results demonstrate the capability of T. stans in vitro systems as biotechnological tools for obtaining phenylethanoids with high pharmacological potential and confirm the broad applicability of NMR as an analytical platform. However, additional experiments are necessary to improve the phenylethanoids glucoside yields and support the validation of the qNMR method.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144174370","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

Clean Selective Refocusing Sequences With Sensitivity and Resolution Enhancement-A Review. 具有灵敏度和分辨率增强的清洁选择性重聚焦序列-综述。

IF 1.9 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-05-26 DOI: 10.1002/mrc.5534

Suryaprakash Nagaraja Rao

{"title":"Clean Selective Refocusing Sequences With Sensitivity and Resolution Enhancement-A Review.","authors":"Suryaprakash Nagaraja Rao","doi":"10.1002/mrc.5534","DOIUrl":"https://doi.org/10.1002/mrc.5534","url":null,"abstract":"The selective refocusing (SERF) and its modified experiments have permitted the unambiguous assignment of peaks and the straightforward determination of nJHH. However, they suffer from the presence of intense axial peaks and the evolution of undesirable couplings in the spectra. In partially addressing these challenges, the Clean-G-SERF sequence, a modified version of the gradient-enhanced SERF-based experiment (G-SERF), has been designed to suppress all the axial peaks and eradicate the unwanted evolution, while retaining only the couplings pertaining to the selectively excited proton. Furthermore, the incorporation of a perfect echo block provided the leverage for increasing slice thickness leading to the increased sensitivity. To additionally enhance the resolution in the direct dimension, the improved sequences have been designed by the incorporation of pure shift, where the homonuclear J couplings are refocused in real time. All these methods permitted the unambiguous assignment of peaks to the coupled partners of the selectively excited proton, thereby enabling the accurate measurement of couplings. The broader utility of the designed sequences, cited in the literature as Clean-G-SERF, Clean-PE-SERF, PS-Clean-G-SERF and PS-Clean-PE-SERF have been demonstrated on several chosen examples including the molecular mixtures for the accurate measurement of JHH.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144143168","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 Solid-State NMR Spectroscopy (qSSNMR) in Pharmaceutical Analysis. 固体核磁共振光谱（qSSNMR）在药物分析中的应用

IF 1.9 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-05-26 DOI: 10.1002/mrc.5536

Zhaoxi Zheng, Kang Chen, Yang Liu, Eric J Munson, Yongchao Su

引用次数: 0

Position-Specific Substitution in Cellulose Ethers Studied by DNP Enhanced Solid-State NMR Spectroscopy. DNP增强固体核磁共振光谱法研究纤维素醚中的位置特异性取代。

IF 1.9 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-05-22 DOI: 10.1002/mrc.5535

Hampus Karlsson, Arthur C Pinon, Leif Karlson, Helena Wassenius, Frida Iselau, Staffan Schantz, Lars Evenäs

{"title":"Position-Specific Substitution in Cellulose Ethers Studied by DNP Enhanced Solid-State NMR Spectroscopy.","authors":"Hampus Karlsson, Arthur C Pinon, Leif Karlson, Helena Wassenius, Frida Iselau, Staffan Schantz, Lars Evenäs","doi":"10.1002/mrc.5535","DOIUrl":"https://doi.org/10.1002/mrc.5535","url":null,"abstract":"Ethyl hydroxyethyl cellulose (EHEC) and methyl ethyl hydroxyethyl cellulose (MEHEC) are hydrophilic cellulose ethers commonly employed as rheology modifiers in diverse industrial applications. The performance of these polymers, and their resistance to degradation by various cellulase enzymes, depends on their intricate molecular structure. Distribution of the etherifying groups, within the anhydroglucose units and along the polymer chain, is the key property to control. However, characterizing such structural properties is challenging, necessitating the development of novel analysis methods. In this study, we demonstrate the application of solid-state nuclear magnetic resonance (NMR) spectroscopy, enhanced by dynamic nuclear polarization (DNP), for this purpose. We prove that the hydrophilic EHEC and MEHEC samples are homogenously swelled in D2O/H2O-based radical solutions, a necessity to ensure uniform DNP enhancement throughout the material. And we illustrate how the high sensitivity enhancements obtained can be used to perform selective, J-coupling-based C1 to C2 transfer experiments to measure the fraction of substituted C2 positions in these cellulose ethers. Moreover, with further refinement, the methodology outlined in this work holds promise for elucidating C3-specific substitution patterns.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144128095","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

From Percent to Permil: Requirements to Increase Accuracy of Quantitative NMR Measurements. 从百分比到Permil：要求提高定量核磁共振测量的准确性。

IF 1.9 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-05-22 DOI: 10.1002/mrc.5531

Margot Sanchez, Serge Akoka

引用次数: 0

A Collaborative Study on Platform ¹H Quantitative NMR Method Using Internal Calibration Methodology: Towards Capacity Building for Novices. 使用内部校准方法的平台1H定量核磁共振方法的协同研究：面向新手的能力建设

IF 1.9 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-05-21 DOI: 10.1002/mrc.5532

Baoning Su, Jing Zhang, Xiaojuan Deng, Huiwen Deng, Songzi Jiang, Hui Fu, Jian Wang, Alan Wei, Qingwen Zhang, Jie Liu, Sunil Babu Paudel, Taijun Hang, Xiaofei Lu, Wei Zhang, Guosheng Ding, Li Gan, Xianzhong Yan, Yang Liu, Caiyu Zhang, Yang Liu

{"title":"A Collaborative Study on Platform 1H Quantitative NMR Method Using Internal Calibration Methodology: Towards Capacity Building for Novices.","authors":"Baoning Su, Jing Zhang, Xiaojuan Deng, Huiwen Deng, Songzi Jiang, Hui Fu, Jian Wang, Alan Wei, Qingwen Zhang, Jie Liu, Sunil Babu Paudel, Taijun Hang, Xiaofei Lu, Wei Zhang, Guosheng Ding, Li Gan, Xianzhong Yan, Yang Liu, Caiyu Zhang, Yang Liu","doi":"10.1002/mrc.5532","DOIUrl":"https://doi.org/10.1002/mrc.5532","url":null,"abstract":"Over the past 20 years, the use of quantitative nuclear magnetic resonance (qNMR) technology has grown significantly in pharmaceutical industry. However, its broader adoption is often limited by specialized expertise required to implement best practices. Recent discussions within the qNMR community in China (qNMR-C) have highlighted the benefits of establishing an applicable qNMR platform method-one that serves as a universal approach, adaptable across multiple products. This approach aims to standardize a single set of qNMR parameters to address the majority of quantitative applications and making qNMR more accessible, particularly for researchers new to the field. The present study outlines the rationale behind the proposed qNMR platform method and demonstrates its strategic framework through a series of designed tests. Key parameters influencing qNMR accuracy and precision, including signal-to-noise ratio, data processing, integration approaches, relaxation delays, T1 relaxation times, and sample weight, were systematically evaluated. A collaborative effort involving 12 NMR instruments across eight laboratories assessed the method's applicability and demonstrated its proper design space. Another objective of this study is to streamline the qNMR workflow, enabling novices to produce reliable, high-quality data early in their learning while ensuring reproducible and meaningful results. Furthermore, this work calls upon the global qNMR community to engage in the continued validation of the proposed platform method, fostering collective knowledge and verifying its robustness across diverse applications.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144120022","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