Article
Physics, Nuclear
D. S. Harrouz, N. de Sereville, P. Adsley, F. Hammache, R. Longland, B. Bastin, T. Faestermann, R. Hertenberger, M. La Cognata, L. Lamia, A. Meyer, S. Palmerini, R. G. Pizzone, S. Romano, A. Tumino, H-F Wirth
Summary: This study aims to determine the proton widths of unbound 31P states in order to evaluate the thermonuclear 30Si(p, gamma)31P reaction rate. Several unbound states of 31P have been observed for the first time, and the reaction rate uncertainty from other resonances has been reduced. However, the unknown 149 keV resonance still contributes to the remaining uncertainty in the reaction rate.
Article
Radiology, Nuclear Medicine & Medical Imaging
Juan D. Sanchez-Heredia, Rie B. Olin, James T. Grist, Wenjun Wang, Nikolaj Bogh, Vitaliy Zhurbenko, Esben S. Hansen, Rolf F. Schulte, Damian Tyler, Christoffer Laustsen, Jan H. Ardenkjaer-Larsen
Summary: A coil-based method was developed to obtain accurate sensitivity profiles in C-13 MRI at 3T from endogenous Na-23. A flexible coil array was designed and optimized for C-13 imaging, and the SNR performance was evaluated and compared to reference coils. The results show that the developed method can successfully accelerate the acquisition of hyperpolarized C-13 imaging, with slightly better SNR compared to other state-of-the-art coils.
MAGNETIC RESONANCE IN MEDICINE
(2022)
Article
Chemistry, Inorganic & Nuclear
Santanu Ghorai, Shikha Khandelwal, Srewashi Das, Surabhi Rai, Somnath Guria, Piyali Majumder, Arnab Dutta
Summary: The strategic incorporation of dopamine, a neurotransmitter, around a cobaloxime core enabled excellent electrocatalytic (rate 8400 s(-1)) and photocatalytic H-2 production under neutral aqueous conditions. The influence of the synthetic outer coordination sphere features persists even with a phenylene-diimino-dioxime motif-coordinated cobalt core.
DALTON TRANSACTIONS
(2023)
Review
Nanoscience & Nanotechnology
Tzu-Chieh Tang, Bolin An, Yuanyuan Huang, Sangita Vasikaran, Yanyi Wang, Xiaoyu Jiang, Timothy K. Lu, Chao Zhong
Summary: Synthetic biology utilizes genetic tools to engineer living cells and organisms, similar to machine programming; materials synthetic biology integrates principles from synthetic biology and materials science to redesign living systems into dynamic and responsive materials.
NATURE REVIEWS MATERIALS
(2021)
Review
Biochemical Research Methods
Carlos Barajas, Domitilla Del Vecchio
Summary: This review discusses the progression of control systems design in synthetic biology, from understanding the function of naturally occurring regulatory motifs to creating genetic circuits with sufficiently robust function for biotechnology applications.
CURRENT OPINION IN BIOTECHNOLOGY
(2022)
Article
Chemistry, Organic
William H. Hersh, Tsz-Yeung Chan
Summary: Calculation of 31P NMR chemical shifts for tri-and tetracoordinate phosphorus compounds using different basis sets and DFT functionals showed good fit when plotted against experimental values. The best method varied depending on the structural type and presence of P-C multiple bonds. Failures were observed with widely used functionals, leading to the recommendation of using multiple methods for novel structures.
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Astronomy & Astrophysics
D. Tonev, G. de Angelis, I Deloncle, N. Goutev, G. De Gregorio, P. Pavlov, I. L. Pantaleev, S. Iliev, M. S. Yavahchova, P. G. Bizzeti, A. Demerdjiev, D. T. Dimitrov, E. Farnea, A. Gadea, E. Geleva, C. Y. He, H. Laftchiev, S. M. Lenzi, S. Lunardi, N. Marginean, R. Menegazzo, D. R. Napoli, F. Nowacki, R. Orlandi, H. Penttila, F. Recchia, E. Sahin, R. P. Singh, M. Stoyanova, C. A. Ur, H-F Wirth
Summary: The excited states in mirror nuclei P-31 and S-31 were studied in the reaction Ne-20 + C-12, with angular correlations and Doppler-shift attenuation lifetime measurements. The experimental results showed that the breaking of isospin symmetry in the A = 31 mass region was strongly supported by the isoscalar component in the observed B(E1) strengths, accounting for 24% of the isovector one.
Review
Chemistry, Multidisciplinary
Nikita V. Chukanov, Roman V. Shchepin, Sameer M. Joshi, Mohammad S. H. Kabir, Oleg G. Salnikov, Alexandra Svyatova, Igor V. Koptyug, Juri G. Gelovani, Eduard Y. Chekmenev
Summary: NMR hyperpolarization techniques greatly increase nuclear spin polarization, leading to significant sensitivity gains for applications in high-resolution NMR spectroscopy and real-time metabolic imaging. Various hyperpolarization techniques exist, with a focus on targeting C-13 and N-15 sites in biocompatible agents. Long T-1 values of these sites allow hyperpolarized states to be retained for extended periods, with SABRE being a versatile low-cost technique for hyperpolarization of N-15 nuclei.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Mary F. Roberts, Jingfei Cai, Sivanandam Natarajan, Hanif M. Khan, Nathalie Reuter, Anne Gershenson, Alfred G. Redfield
Summary: Diverse phospholipid motions were analyzed using high-resolution NMR technique, revealing different lateral diffusion constants for phospholipids in the same bilayer and the effects of additives on phospholipid motion. Additionally, it was found that polar headgroup motion of phospholipids is not restricted on a microsecond timescale.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Review
Multidisciplinary Sciences
Stefan A. Hoffmann, James Diggans, Douglas Densmore, Junbiao Dai, Tom Knight, Emily Leproust, Jef D. Boeke, Nicole Wheeler, Yizhi Cai
Summary: Technologies in biotechnology are advancing rapidly, offering great potential for biological research and the bioeconomy, but also increasing the risk of accidental or deliberate creation and spread of pathogens. It is crucial to develop and implement regulatory and technological frameworks to manage these emerging biosafety and biosecurity risks. This article reviews digital and biological approaches at different technology readiness levels that can address these challenges, including sequence screening technologies and genetic biocontainment systems.
Review
Chemistry, Multidisciplinary
Yohei Kondo, Hiroshi Nonaka, Yoichi Takakusagi, Shinsuke Sando
Summary: Nuclear hyperpolarization is a method to enhance the sensitivity of NMR spectroscopy, allowing for highly sensitive biomedical molecular imaging. Recent development of molecular probes for hyperpolarized in vivo analysis has shown the unique metabolic and physiological information that this technique can provide.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Medicinal
Ishay Columbus, Lee Ghindes-Azaria, Ravit Chen, Lea Yehezkel, Orit Redy-Keisar, Gil Fridkin, Dafna Amir, Daniele Marciano, Eyal Drug, Eytan Gershonov, Ziv Klausner, Sigal Saphier, Shlomi Elias, Alexander Pevzner, Yoav Eichen, Galit Parvari, Boris Smolkin, Yossi Zafrani
Summary: Systematically studying the lipophilicity of phosphorus compounds is crucial in various chemical and biological fields, especially in medicinal chemistry. In this study, a straightforward log P determination method for phosphorus compounds based on P-31-NMR spectroscopy was developed. Trends in the lipophilicity of different phosphorus compounds relevant to drug design were investigated, and the observed trends were interpreted using a DFT study and pK(HB) measurements.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Andrey N. Pravdivtsev, Frowin Ellermann, Jan-Bernd Hoevener
Summary: In this study, a new pulse sequence was introduced to convert spin order in a molecule after the addition of parahydrogen into C-13 polarization. By using selective preparation instead of non-selective excitation, the new variant outperformed previous implementations in simulations and experiments, showing potential for extension to other nuclei and spin order transfer schemes using non-selective excitation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Oncology
Bin Tang, Min Liu, Bingjie Wang, Peng Diao, Jie Li, Xi Feng, Fan Wu, Xinghong Yao, Xiongfei Liao, Qing Hou, Lucia Clara Orlandini
Summary: This study aims to explore the usefulness of evaluating dosimetric errors associated with recalculating on syCT in the clinical workflow of adaptive radiotherapy. The results show that recalculating the reference CT plan on syCT is a powerful tool for assessing and reducing errors in the adaptive plan.
FRONTIERS IN ONCOLOGY
(2022)
Article
Chemistry, Physical
Alastair Marshall, Alon Salhov, Martin Gierse, Christoph Mueller, Michael Keim, Sebastian Lucas, Anna Parker, Jochen Scheuer, Christophoros Vassiliou, Philipp Neumann, Fedor Jelezko, Alex Retzker, John W. Blanchard, Ilai Schwartz, Stephan Knecht
Summary: We present a technique for transferring parahydrogen-derived singlet order into 13C magnetization using adiabatic radio frequency sweeps at microtesla fields, enabling real-time monitoring of processes within the body. By avoiding relaxation induced by strongly coupled quadrupolar nuclei, significant improvements in achievable polarization, reaching above 60% nuclear spin polarization, are demonstrated for several molecules relevant in metabolic imaging. Furthermore, a site-selective deuteration scheme is introduced to enhance the efficiency of the polarization transfer.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Ralph W. Adams, Richard O. John, Damir Blazina, Beatriz Eguillor, Martin C. R. Cockett, John P. Dunne, Joaquin Lopez-Serrano, Simon B. Duckett
Summary: This article describes the thermal and photochemical reactions of Ru metal complexes with H-2 and diphenylacetylene. The reactions were monitored and validated using various techniques including NMR spectroscopy. The results show that the reaction mechanisms and products vary with different complexes and reaction conditions.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Thomas B. R. Robertson, Leon J. Clarke, Ryan E. Mewis
Summary: In recent years, the NMR hyperpolarisation method signal amplification by reversible exchange (SABRE) has been applied to multiple substrates of potential interest for in vivo investigation. Unfortunately, SABRE commonly requires an iridium-containing catalyst that is unsuitable for biomedical applications. This report investigates the potential use of metal scavengers to remove the iridium catalytic species from the solution using inductively coupled plasma-optical emission spectroscopy (ICP-OES). The effects of varying functionality, chain length, and scavenger support identity on iridium scavenging efficiency are analyzed. The study finds that exposure to the most promising scavenger (S-5) results in less than 1 ppm of detectable iridium by ICP-OES after 2 minutes. It is proposed that combining this approach with other recently reported methods, such as catalyst separated-SABRE (CASH-SABRE), could enable the rapid preparation of a biocompatible SABRE hyperpolarized bolus.
Article
Chemistry, Multidisciplinary
Peter J. Rayner, Marianna Fekete, Callum A. Gater, Fadi Ahwal, Norman Turner, Aneurin J. Kennerley, Simon B. Duckett
Summary: In this study, we demonstrate how signal amplification by reversible exchange hyperpolarization of 15N-containing synthons can be used to study their reactivity. By using a range of spin-polarization transfer catalysts, we successfully probe various in situ reactions and develop simple methods for the preparation of hyperpolarized substances. This work is of significant importance for the synthesis of future hyperpolarized pharmaceuticals.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Radiology, Nuclear Medicine & Medical Imaging
Elizabeth J. Fear, Aneurin J. Kennerley, Peter J. Rayner, Philip Norcott, Soumya S. Roy, Simon B. Duckett
Summary: This study demonstrates the amplification of proton resonances of anticancer compounds using the SABRE hyperpolarization technique. By using specific catalysts and hyperpolarization methods, the NMR signals of thienopyridazines were successfully enhanced. Additionally, the magnetic lifetimes were extended using long-lived state approaches, resulting in improved in vitro imaging.
MAGNETIC RESONANCE IN MEDICINE
(2022)
Article
Chemistry, Multidisciplinary
Ben J. Tickner, Carlos Platas-Iglesias, Simon B. Duckett, Goran Angelovski
Summary: This work explores the capture and activation of small molecules using yttrium complexes. It investigates the in situ formation of ternary yttrium-acetate, yttrium-bicarbonate, and yttrium-pyruvate adducts with polyaminocarboxylate chelates using NMR and DFT. The study reveals the ability of yttrium complexes to form adducts with bicarbonate and pyruvate, and the unusual decarboxylation reaction of pyruvate to form acetic acid and CO2.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Analytical
Jennifer K. Field, Christine Hinz, Christopher M. Titman, Matthew C. Hulme, Rhona M. Cowan, Jack B. Ainsworth-McMillan, Nicolas Gilbert, Robert J. Lee, Jack Marron, Andrew Costello, Ryan E. Mewis, Melvin R. Euerby, Oliver B. Sutcliffe
Summary: This study presents the development of a rapid gradient UHPLC method with targeted MS/MS for the detection and confirmation of the identity of 33 substituted diphenidine derivatives in solid drug samples. The study also investigates the influence of substituents on the elution order and the retention mechanism of diphenidines under reverse-phase UHPLC conditions. The developed method was proven to be specific through the assessment of common adulterants, and it was successfully applied to confirm the identity of psychoactive components in seized bulk samples.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2022)
Article
Chemistry, Analytical
Graeme Cochrane, Jennifer K. Field, Matthew C. Hulme, Nicolas Gilbert, Ryan E. Mewis, Melvin R. Euerby, Oliver B. Sutcliffe
Summary: In this study, Supercritical Fluid Chromatography (SFC-UV) was used to rapidly analyze 31 novel, regioisomeric diphenidine-derived psychoactive substances. The polarity of the stationary phases had a significant impact on the retention time and elution order of the compounds. SFC demonstrated good retention for hydrophilic compounds that were poorly retained on a C18 reverse phase column.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2022)
Article
Chemistry, Physical
Ben J. Tickner, S. Karl-Mikael Svensson, Juha Vaara, Simon B. Duckett
Summary: The SABRE-Relay method enhances the H-1 and (13)C NMR signals of lactate esters, making them more detectable. This method is predicted to be beneficial for the detection and quantification of low concentrations of lactate esters and can serve as a precursor for hyperpolarized lactate.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Analytical
David I. Dixon, Lysbeth H. Antonides, Andrew Costello, Benjamin Crane, Arran Embleton, Mark L. Fletcher, Nicolas Gilbert, Matthew C. Hulme, Molly J. James, Michael A. Lever, Conner J. Maccallum, Molly F. Millea, Jessica L. Pimlott, Thomas B. R. Robertson, Nathan E. Rudge, Christopher J. Schofield, Filip Zukowicz, E. Kate Kemsley, Oliver B. Sutcliffe, Ryan E. Mewis
Summary: In this study, three in-situ techniques, GC-MS, H-1 NMR, and FT-IR spectroscopy, were used to qualitatively analyze 318 drug samples. The majority of samples consisted of a single component, with cocaine being the most prevalent. Some samples were found to be adulterated cocaine, consisting of two or more components.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2022)
Letter
Chemistry, Analytical
Oliver B. Sutcliffe, Ryan E. Mewis, E. Kate Kemsley, David C. Williamson
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2022)
Article
Chemistry, Multidisciplinary
Matthew R. Gyton, Cameron G. Royle, Simon K. Beaumont, Simon B. Duckett, Andrew S. Weller
Summary: The heterogeneous solid-gas reactions of crystals of [Rh(L-2)(propene)][BAr4F] with H-2 and different alkenes and alkynes were investigated using gas-phase NMR spectroscopy. The study provides insights into catalytic pairwise para-H-2 transfer, molecular-level changes in the crystalline catalyst, and the production of high-quality gas-phase spectra. The results reveal the formation of dimeric [Rh(L-2)(H)(mu-H)](2)[BAr4F](2) upon reaction with H-2 and the conversion of NMR silent para-H-2 to NMR active ortho isomer. The hydrogenation of propene and other alkenes and alkynes showed high levels of initial polarization and strong PHIP effects.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Piotr Put, Seyma Alcicek, Oksana Bondar, Lukasz Bodek, Simon Duckett, Szymon Pustelny
Summary: Nuclear magnetic resonance (NMR) spectroscopy is a powerful technique used in modern science and technology for chemical analysis. This study focuses on the use of hyperpolarized naturally abundant pyridine derivatives in zero-field NMR spectroscopy. The researchers developed an experimental system that allowed for consistent long-term measurements, enabling the identification of these hyperpolarized molecules at a concentration level of around 1 mM. This work paves the way for future chemical detection of naturally abundant compounds using zero-field NMR spectroscopy.
COMMUNICATIONS CHEMISTRY
(2023)
Article
Chemistry, Analytical
David I. Dixon, Molly F. Millea, Alexander T. M. Wilcock, Andrew Costello, Jamie R. Ellison, Sacha Lord, Kim A. O'Brian, Ryan E. Mewis, Oliver B. Sutcliffe
Summary: This paper reports the detection of bk-PBDB (putylone) in solid dosage forms for the first time in the UK, confirmed by analytical profiling techniques. A validated GC-EI-MS method was developed for routine quantification of bk-PBDB in forensic samples, showing that the seized tablets contained a mixture of bk-PBDB and caffeine.
FORENSIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Adel Alshehri, Ben. J. Tickner, Wissam Iali, Simon B. Duckett
Summary: In this work, the limited sensitivity of magnetic resonance is addressed by using the hyperpolarisation method SABRE-Relay to transfer latent magnetism from para-hydrogen to components of key plant oils. The study demonstrates that this method not only enhances the NMR signals of essential oils, but also allows the signals to propagate over large spin systems. By varying the identity and concentration of the carrier, the enhancement process can be optimized. The method is further extended to detect low concentration analytes in mixtures, showcasing its real-world application.
Article
Chemistry, Multidisciplinary
Oliver P. E. Townrow, Simon B. Duckett, Andrew S. Weller, Jose M. Goicoechea
Summary: The ligand exchange reactions lead to clusters with coordinatively unsaturated rhodium(i) centers, which can act as catalysts for H/D exchange and alkene isomerisation. Protonation of these clusters results in cationic rhodium-hydride complexes, showing their activity in both H-H and C-H bond activation processes.