Pub Date : 2025-09-01Epub Date: 2025-07-30DOI: 10.1016/j.jmro.2025.100209
Maili Liu , Lucio Frydman , Xueqian Kong , Conggang Li , Jun Xu
{"title":"Advanced NMR in contemporary China","authors":"Maili Liu , Lucio Frydman , Xueqian Kong , Conggang Li , Jun Xu","doi":"10.1016/j.jmro.2025.100209","DOIUrl":"10.1016/j.jmro.2025.100209","url":null,"abstract":"","PeriodicalId":365,"journal":{"name":"Journal of Magnetic Resonance Open","volume":"24 ","pages":"Article 100209"},"PeriodicalIF":2.624,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145007567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-06-01Epub Date: 2025-04-03DOI: 10.1016/j.jmro.2025.100196
Uršulė Tarvydytė , Vidmantas Kalendra , Gediminas Usevičius , James O’Sullivan , Adam Brookfield , Alice M. Bowen , Jūras Banys , John J.L. Morton , Mantas Šimėnas
We present a new design of an X-band EPR cryoprobe based on a fast microwave switch and a cryogenic low-noise microwave amplifier that are placed close to the sample in the same cryostat. The probehead supports high-power (100 W) pulsed EPR experiments and is compatible with standard EPR resonators and samples. In contrast to the directional coupler design of the EPR cryoprobe reported previously, the fast microwave switch fully isolates the microwave amplifier from input thermal noise without microwave power suppression allowing us to approach the sensitivity limit of cryoprobes for pulsed EPR experiments. We benchmark the performance of our cryoprobe setup against a standard commercial EPR instrument revealing a significant sensitivity improvement, which reduces the measurement time by a factor of about at 6 K sample temperature. We also show that the sensitivity of our new X-band cryoprobe design matches that of a standard Q-band setup for double electron–electron resonance experiments.
{"title":"Pushing the sensitivity boundaries of X-band EPR cryoprobe using a fast microwave switch","authors":"Uršulė Tarvydytė , Vidmantas Kalendra , Gediminas Usevičius , James O’Sullivan , Adam Brookfield , Alice M. Bowen , Jūras Banys , John J.L. Morton , Mantas Šimėnas","doi":"10.1016/j.jmro.2025.100196","DOIUrl":"10.1016/j.jmro.2025.100196","url":null,"abstract":"<div><div>We present a new design of an X-band EPR cryoprobe based on a fast microwave switch and a cryogenic low-noise microwave amplifier that are placed close to the sample in the same cryostat. The probehead supports high-power (100 W) pulsed EPR experiments and is compatible with standard EPR resonators and samples. In contrast to the directional coupler design of the EPR cryoprobe reported previously, the fast microwave switch fully isolates the microwave amplifier from input thermal noise without microwave power suppression allowing us to approach the sensitivity limit of cryoprobes for pulsed EPR experiments. We benchmark the performance of our cryoprobe setup against a standard commercial EPR instrument revealing a significant sensitivity improvement, which reduces the measurement time by a factor of about <span><math><mrow><mn>250</mn><mo>×</mo></mrow></math></span> at 6 K sample temperature. We also show that the sensitivity of our new X-band cryoprobe design matches that of a standard Q-band setup for double electron–electron resonance experiments.</div></div>","PeriodicalId":365,"journal":{"name":"Journal of Magnetic Resonance Open","volume":"23 ","pages":"Article 100196"},"PeriodicalIF":2.624,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-06-01Epub Date: 2025-03-10DOI: 10.1016/j.jmro.2025.100195
Joris Mandral , Johnnie Phuong , Jonathan Farjon , Patrick Giraudeau , Kerstin Münnemann , Jean-Nicolas Dumez
Benchtop Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful analytical technique for the monitoring of reactions and processes due to its accessibility and lower cost compared to high-field NMR. However, benchtop NMR spectroscopy often suffers from limited sensitivity and resolution. In this work, we have combined ultrafast (UF) 2D NMR with Overhauser Dynamic Nuclear Polarization (ODNP) to tackle both problems. Compared to thermally polarized 1D NMR, UF 2D NMR provides improved spectral resolution in a single scan whereas ODNP boosts the NMR sensitivity. To demonstrate the possibility of combining UF 2D NMR with ODNP for process monitoring applications, experiments were carried out at different flow conditions. Our results show that ODNP at least compensated for the losses in sensitivity of UF 2D NMR that are normally induced by high flow velocities. Moreover, under certain flow conditions, ODNP brings additional sensitivity to UF 2D NMR spectra, with SNR increased by a factor of >3 compared to thermal equilibrium acquisitions. The methods developed in this article are expected to be beneficial for more informative and sensitive acquisitions in the context of process monitoring.
{"title":"Ultrafast 2D benchtop NMR spectroscopy enhanced by flow Overhauser dynamic nuclear polarization","authors":"Joris Mandral , Johnnie Phuong , Jonathan Farjon , Patrick Giraudeau , Kerstin Münnemann , Jean-Nicolas Dumez","doi":"10.1016/j.jmro.2025.100195","DOIUrl":"10.1016/j.jmro.2025.100195","url":null,"abstract":"<div><div>Benchtop Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful analytical technique for the monitoring of reactions and processes due to its accessibility and lower cost compared to high-field NMR. However, benchtop NMR spectroscopy often suffers from limited sensitivity and resolution. In this work, we have combined ultrafast (UF) 2D NMR with Overhauser Dynamic Nuclear Polarization (ODNP) to tackle both problems. Compared to thermally polarized 1D NMR, UF 2D NMR provides improved spectral resolution in a single scan whereas ODNP boosts the NMR sensitivity. To demonstrate the possibility of combining UF 2D NMR with ODNP for process monitoring applications, experiments were carried out at different flow conditions. Our results show that ODNP at least compensated for the losses in sensitivity of UF 2D NMR that are normally induced by high flow velocities. Moreover, under certain flow conditions, ODNP brings additional sensitivity to UF 2D NMR spectra, with SNR increased by a factor of >3 compared to thermal equilibrium acquisitions. The methods developed in this article are expected to be beneficial for more informative and sensitive acquisitions in the context of process monitoring.</div></div>","PeriodicalId":365,"journal":{"name":"Journal of Magnetic Resonance Open","volume":"23 ","pages":"Article 100195"},"PeriodicalIF":2.624,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143641918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-06-01Epub Date: 2025-04-24DOI: 10.1016/j.jmro.2025.100202
Guinevere Mathies , Sami Jannin , Lucio Frydman
{"title":"Hyperpolarization: From toy to tool, and back to toy","authors":"Guinevere Mathies , Sami Jannin , Lucio Frydman","doi":"10.1016/j.jmro.2025.100202","DOIUrl":"10.1016/j.jmro.2025.100202","url":null,"abstract":"","PeriodicalId":365,"journal":{"name":"Journal of Magnetic Resonance Open","volume":"23 ","pages":"Article 100202"},"PeriodicalIF":2.624,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144222964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-06-01Epub Date: 2025-04-21DOI: 10.1016/j.jmro.2025.100200
Ligang Xu , Yuqi Li , Yongchao shi , Yachao Yan , Wengui Yu , Huajie Luo , Jipeng Fu , Haiyan Zheng , Mingxue Tang
The rise of the new energy market has driven the rapid development of solid-state batteries (SSBs). Polymer electrolytes, due to their excellent interfacial compatibility and high safety, have brought new opportunities to SSBs. We report a polymer side-chain design strategy that combines ionic liquids and low-molecular-weight ether-based molecules into a copolymer electrolyte (CPE). Using nuclear magnetic resonance (NMR) techniques, we investigated the spatial distribution of lithium ions (Li+) and the correlations between anions of different conformations in the CPE. This study found that the introduced ionic liquids and high-freedom ether groups enable rapid ion migration, resulting in an ion conductivity of 1.44 × 10–4 S cm-1 at 25 °C. The dual lithium symmetric battery based on CPE can cycle more than1000 h at a current density of 0.3 mA cm-2, while the LFP|CPE|Li full battery presents high retention after 120 cycles even at ultra-high loading (12.9 mg cm-2) and a high current density of 1 C.
新能源市场的兴起带动了固态电池的快速发展。聚合物电解质以其良好的界面相容性和较高的安全性为固态固体材料的研究带来了新的机遇。我们报告了一种聚合物侧链设计策略，将离子液体和低分子量醚基分子结合成共聚物电解质（CPE）。利用核磁共振（NMR）技术，研究了锂离子（Li+）在CPE中的空间分布以及不同构象阴离子之间的相关性。本研究发现，引入的离子液体和高自由度醚基团使离子快速迁移，在25°C时离子电导率为1.44 × 10-4 S cm-1。基于CPE的双锂对称电池在0.3 mA cm-2的电流密度下可以循环1000 h以上，而LFP|CPE|Li全电池在超高负载（12.9 mg cm-2）和1 C的高电流密度下也能在120次循环后保持较高的电量。
{"title":"Understanding the correlation between ion transport and side chains in polymer electrolyte","authors":"Ligang Xu , Yuqi Li , Yongchao shi , Yachao Yan , Wengui Yu , Huajie Luo , Jipeng Fu , Haiyan Zheng , Mingxue Tang","doi":"10.1016/j.jmro.2025.100200","DOIUrl":"10.1016/j.jmro.2025.100200","url":null,"abstract":"<div><div>The rise of the new energy market has driven the rapid development of solid-state batteries (SSBs). Polymer electrolytes, due to their excellent interfacial compatibility and high safety, have brought new opportunities to SSBs. We report a polymer side-chain design strategy that combines ionic liquids and low-molecular-weight ether-based molecules into a copolymer electrolyte (CPE). Using nuclear magnetic resonance (NMR) techniques, we investigated the spatial distribution of lithium ions (Li<sup>+</sup>) and the correlations between anions of different conformations in the CPE. This study found that the introduced ionic liquids and high-freedom ether groups enable rapid ion migration, resulting in an ion conductivity of 1.44 × 10<sup>–4</sup> S cm<sup>-1</sup> at 25 °C. The dual lithium symmetric battery based on CPE can cycle more than1000 h at a current density of 0.3 mA cm<sup>-2</sup>, while the LFP|CPE|Li full battery presents high retention after 120 cycles even at ultra-high loading (12.9 mg cm<sup>-2</sup>) and a high current density of 1 C.</div></div>","PeriodicalId":365,"journal":{"name":"Journal of Magnetic Resonance Open","volume":"23 ","pages":"Article 100200"},"PeriodicalIF":2.624,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-06-01Epub Date: 2025-04-16DOI: 10.1016/j.jmro.2025.100199
Qian Li , Junfeng Xiang
With the rapid advancement of NMR magnet and probe technology, high-field NMR spectrometers equipped with high-resolution and high-sensitivity probes will find broader applications in the field of chemical research. The spectral resolution of NMR increases proportionally with the magnetic field strength (B0). Higher magnetic fields of NMR increase the separation between different resonant frequencies of nuclei, leading to better spectral resolution. Besides spectral resolution, the signal-to-noise ratio (SNR) is proportional to the magnetic field strength raised to the power of three-halves. Advancements in probe technology over the past few decades have led to the widespread adoption of probeheads equipped with coils and preamplifiers that are cryogenically cooled by cold helium or nitrogen. This significantly reduces system noise, thereby improving SNR in detection. A series of typical applications of high-field nuclear magnetic resonance (NMR) in chemical research has been introduced. By utilizing the broadband direct observe cryoprobe (DOCP), a wide range of nuclei can be detected with high sensitivity, enabling the efficient characterization of numerous chemical systems at natural abundance, without the need for time-consuming and costly isotope labeling processes. High-field, high-sensitivity, and high-resolution NMR techniques provide promising tools that are likely to play an increasingly important role in future chemical investigations.
{"title":"Applications of high-field nuclear magnetic resonance (NMR) in chemical research","authors":"Qian Li , Junfeng Xiang","doi":"10.1016/j.jmro.2025.100199","DOIUrl":"10.1016/j.jmro.2025.100199","url":null,"abstract":"<div><div>With the rapid advancement of NMR magnet and probe technology, high-field NMR spectrometers equipped with high-resolution and high-sensitivity probes will find broader applications in the field of chemical research. The spectral resolution of NMR increases proportionally with the magnetic field strength (B0). Higher magnetic fields of NMR increase the separation between different resonant frequencies of nuclei, leading to better spectral resolution. Besides spectral resolution, the signal-to-noise ratio (SNR) is proportional to the magnetic field strength raised to the power of three-halves. Advancements in probe technology over the past few decades have led to the widespread adoption of probeheads equipped with coils and preamplifiers that are cryogenically cooled by cold helium or nitrogen. This significantly reduces system noise, thereby improving SNR in detection. A series of typical applications of high-field nuclear magnetic resonance (NMR) in chemical research has been introduced. By utilizing the broadband direct observe cryoprobe (DOCP), a wide range of nuclei can be detected with high sensitivity, enabling the efficient characterization of numerous chemical systems at natural abundance, without the need for time-consuming and costly isotope labeling processes. High-field, high-sensitivity, and high-resolution NMR techniques provide promising tools that are likely to play an increasingly important role in future chemical investigations.</div></div>","PeriodicalId":365,"journal":{"name":"Journal of Magnetic Resonance Open","volume":"23 ","pages":"Article 100199"},"PeriodicalIF":2.624,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143851523","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-06-01Epub Date: 2025-03-03DOI: 10.1016/j.jmro.2025.100192
Bintian Lu , Weiyu Wang , Shuangqin Zeng , Xiuzhi Gao , Jun Xu , Feng Deng
Selective butadiene hydrogenation to butene is a crucial process in the petrochemical industry, however, a comprehensive understanding of the underlying structure-activity relationships remains elusive. This study explores the influence of supported metal nanoparticle proximity on butadiene hydrogenation using parahydrogen-induced polarization NMR spectroscopy. A sol-immobilization method was employed to systematically control the spacing between PdAu nanoparticles on Pd-Au/TiO2 catalysts, while preserving their overall physicochemical properties. Experimental results demonstrate that denser PdAu nanoparticle arrangements lead to enhanced catalytic activity. This improved activity is coupled with accelerated isomerization of the semi-hydrogenated butene and over-hydrogenation to butane, facilitated by enhanced butene adsorption and subsequent conversion. Furthermore, increasing the hydrogen content significantly boosts butadiene conversion and butane formation, while having a less impact on butene isomerization. The addition of an inert support material, altering the spatial distribution of catalyst particles, positively affects both catalytic activity and butene selectivity. These findings highlight the critical role of nanoparticle proximity in controlling reaction pathways in butadiene hydrogenation.
{"title":"Probing nanoparticle proximity effects on selective butadiene hydrogenation over Pd-Au/TiO2 with parahydrogen-induced polarization NMR","authors":"Bintian Lu , Weiyu Wang , Shuangqin Zeng , Xiuzhi Gao , Jun Xu , Feng Deng","doi":"10.1016/j.jmro.2025.100192","DOIUrl":"10.1016/j.jmro.2025.100192","url":null,"abstract":"<div><div>Selective butadiene hydrogenation to butene is a crucial process in the petrochemical industry, however, a comprehensive understanding of the underlying structure-activity relationships remains elusive. This study explores the influence of supported metal nanoparticle proximity on butadiene hydrogenation using parahydrogen-induced polarization NMR spectroscopy. A sol-immobilization method was employed to systematically control the spacing between PdAu nanoparticles on Pd-Au/TiO<sub>2</sub> catalysts, while preserving their overall physicochemical properties. Experimental results demonstrate that denser PdAu nanoparticle arrangements lead to enhanced catalytic activity. This improved activity is coupled with accelerated isomerization of the semi-hydrogenated butene and over-hydrogenation to butane, facilitated by enhanced butene adsorption and subsequent conversion. Furthermore, increasing the hydrogen content significantly boosts butadiene conversion and butane formation, while having a less impact on butene isomerization. The addition of an inert support material, altering the spatial distribution of catalyst particles, positively affects both catalytic activity and butene selectivity. These findings highlight the critical role of nanoparticle proximity in controlling reaction pathways in butadiene hydrogenation.</div></div>","PeriodicalId":365,"journal":{"name":"Journal of Magnetic Resonance Open","volume":"23 ","pages":"Article 100192"},"PeriodicalIF":2.624,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-06-01Epub Date: 2025-01-27DOI: 10.1016/j.jmro.2025.100187
D. Levi Love, Michael R. Gryk, Adam D. Schuyler
In pursuit of an adaptive approach to nonuniform sampling (NUS), two critical determinants arise: (1) the ability to determine an endpoint by way of quantitatively assessing spectral quality and (2) the ability to systematically determine what additional FIDs to collect if the aforementioned stop criteria is not met. As previously established, in situ receiver operator characteristic (IROC, (Zambrello et al., 2017)) assesses the recovery of injected synthetic ground truth signals to define spectral quality. The Nonuniform Sampling Contest (NUScon, (Pustovalova et al., 2021)), defines a workflow for processing NUS experiments and quantitatively evaluating spectral quality. We augmented that workflow by including an IROC module, which we believe to be an effective component of defining stop criteria for adaptive FID collection. As for the decision of what additional FIDs, this study builds off the work of prior studies on the influence the seed used to generate a nonuniform sample schedule has on the quality of a NUS reconstruction (Hyberts et al., 2011), i.e., whether a sampling method yields “high-variance” or “low-variance” schedules (Zambrello et al., 2020). Namely, existing work has been focused on reducing seed-dependence (Eddy et al., 2012; Mobli, 2015; Worley, 2016) or “optimizing” the seed (Hyberts and Wagner, 2022) by evaluating sample schedules using a computationally inexpensive metric based on the characterization of the point-spread function, like sidelobe-to-peak ratio (Lustig et al., 2007) and peak-to-sidelobe ratio (PSR, (Eddy et al., 2012; Mobli, 2015; Worley, 2016; Craft et al., 2018)). This study assesses the ability of PSR, an a priori metric that is based solely on the nonuniform sample schedule, to predict spectral quality as assessed by IROC. This work uses IROC to show that seed optimization via PSR does not result in better quality spectra. In addition, the trends observed in the spectral quality reported by IROC informs our future designs for adaptive FID selection.
{"title":"Evaluating metrics of spectral quality in nonuniform sampling","authors":"D. Levi Love, Michael R. Gryk, Adam D. Schuyler","doi":"10.1016/j.jmro.2025.100187","DOIUrl":"10.1016/j.jmro.2025.100187","url":null,"abstract":"<div><div>In pursuit of an adaptive approach to nonuniform sampling (<strong>NUS</strong>), two critical determinants arise: (1) the ability to determine an endpoint by way of quantitatively assessing spectral quality and (2) the ability to systematically determine what additional FIDs to collect if the aforementioned stop criteria is not met. As previously established, <em>in situ</em> receiver operator characteristic (<strong>IROC</strong>, (Zambrello et al., 2017)) assesses the recovery of injected synthetic ground truth signals to define spectral quality. The Nonuniform Sampling Contest (<strong>NUScon</strong>, (Pustovalova et al., 2021)), defines a workflow for processing NUS experiments and quantitatively evaluating spectral quality. We augmented that workflow by including an IROC module, which we believe to be an effective component of defining stop criteria for adaptive FID collection. As for the decision of what additional FIDs, this study builds off the work of prior studies on the influence the seed used to generate a nonuniform sample schedule has on the quality of a NUS reconstruction (Hyberts et al., 2011), i.e., whether a sampling method yields “high-variance” or “low-variance” schedules (Zambrello et al., 2020). Namely, existing work has been focused on reducing seed-dependence (Eddy et al., 2012; Mobli, 2015; Worley, 2016) or “optimizing” the seed (Hyberts and Wagner, 2022) by evaluating sample schedules using a computationally inexpensive metric based on the characterization of the point-spread function, like sidelobe-to-peak ratio (Lustig et al., 2007) and peak-to-sidelobe ratio (<strong>PSR</strong>, (Eddy et al., 2012; Mobli, 2015; Worley, 2016; Craft et al., 2018)). This study assesses the ability of PSR, an <em>a priori</em> metric that is based solely on the nonuniform sample schedule, to predict spectral quality as assessed by IROC. This work uses IROC to show that seed optimization via PSR does not result in better quality spectra. In addition, the trends observed in the spectral quality reported by IROC informs our future designs for adaptive FID selection.</div></div>","PeriodicalId":365,"journal":{"name":"Journal of Magnetic Resonance Open","volume":"23 ","pages":"Article 100187"},"PeriodicalIF":2.624,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464323","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-06-01Epub Date: 2025-03-03DOI: 10.1016/j.jmro.2025.100194
Kirill Sheberstov , Erik Van Dyke , Jingyan Xu , Raphael Kircher , Liubov Chuchkova , Yinan Hu , Sulaiman Alvi , Dmitry Budker , Danila A. Barskiy
Optimization of nuclear spin hyperpolarization experiments often require varying one system parameter at a time (or several parameters in a nontrivial manner) as well as multiple repetitions of signal measurements. Use of automated robotic systems can significantly streamline this optimization process, accelerating data acquisition and improving reproducibility in the long term. In this work we show an exemplary system built on open-source components and demonstrate several benchtop and ultralow-field NMR experiments employing photo-CIDNP and SABRE-derived hyperpolarization. This work illustrates that open-source platforms employing benchtop NMR and robotic systems built in a modular manner with remote operation allow the implementation of various unconventional experiments in a reproducible manner.
{"title":"Robotic arms for hyperpolarization-enhanced NMR","authors":"Kirill Sheberstov , Erik Van Dyke , Jingyan Xu , Raphael Kircher , Liubov Chuchkova , Yinan Hu , Sulaiman Alvi , Dmitry Budker , Danila A. Barskiy","doi":"10.1016/j.jmro.2025.100194","DOIUrl":"10.1016/j.jmro.2025.100194","url":null,"abstract":"<div><div>Optimization of nuclear spin hyperpolarization experiments often require varying one system parameter at a time (or several parameters in a nontrivial manner) as well as multiple repetitions of signal measurements. Use of automated robotic systems can significantly streamline this optimization process, accelerating data acquisition and improving reproducibility in the long term. In this work we show an exemplary system built on open-source components and demonstrate several benchtop and ultralow-field NMR experiments employing photo-CIDNP and SABRE-derived hyperpolarization. This work illustrates that open-source platforms employing benchtop NMR and robotic systems built in a modular manner with remote operation allow the implementation of various unconventional experiments in a reproducible manner.</div></div>","PeriodicalId":365,"journal":{"name":"Journal of Magnetic Resonance Open","volume":"23 ","pages":"Article 100194"},"PeriodicalIF":2.624,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-06-01Epub Date: 2025-05-14DOI: 10.1016/j.jmro.2025.100203
Kelsey Anne Marr, Alexej Jerschow
Radiation damping is a well-known phenomenon in the context of NMR spectroscopy. Several strategies exist for minimizing the effects of radiation damping, which have mostly been focused on limiting the effects of one resonance (frequently the water resonance). When samples with many resonances are examined at high concentration, such approaches often cannot be used. One category of systems where the broadband nature of radiation damping leads to complications are deep eutectic solvents (DESs). DESs are considered innovative solvent systems that have several advantages such as tunability and environmental friendliness, with important applications ranging from catalysis to drug delivery. It is of interest to examine the intermolecular effects via NMR spectroscopy in these systems. Here we show that broadband radiation effects are very strong in these systems and identify simple strategies specifically for 2D NOESY NMR spectroscopy to regain the ability to quantify intermolecular interactions in these systems.
{"title":"Avoiding broadband radiation damping effects in NOESY spectra","authors":"Kelsey Anne Marr, Alexej Jerschow","doi":"10.1016/j.jmro.2025.100203","DOIUrl":"10.1016/j.jmro.2025.100203","url":null,"abstract":"<div><div>Radiation damping is a well-known phenomenon in the context of NMR spectroscopy. Several strategies exist for minimizing the effects of radiation damping, which have mostly been focused on limiting the effects of one resonance (frequently the water resonance). When samples with many resonances are examined at high concentration, such approaches often cannot be used. One category of systems where the broadband nature of radiation damping leads to complications are deep eutectic solvents (DESs). DESs are considered innovative solvent systems that have several advantages such as tunability and environmental friendliness, with important applications ranging from catalysis to drug delivery. It is of interest to examine the intermolecular effects via NMR spectroscopy in these systems. Here we show that broadband radiation effects are very strong in these systems and identify simple strategies specifically for 2D NOESY NMR spectroscopy to regain the ability to quantify intermolecular interactions in these systems.</div></div>","PeriodicalId":365,"journal":{"name":"Journal of Magnetic Resonance Open","volume":"23 ","pages":"Article 100203"},"PeriodicalIF":2.624,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144089106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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