Magnetic Resonance in Chemistry最新文献

{"title":"NMR as a Discovery Tool: Exploration of Industrial Effluents Discharged Into the Environment.","authors":"Kiera Ronda, Jeremy Gauthier, Khanisha Singaravadivel, Peter M Costa, Katelyn Downey, William W Wolff, Daniel H Lysak, Jacob Pellizzari, Owen Vander Meulen, Katrina Steiner, Amy Jenne, Monica Bastawrous, Zainab Ng, Agnes Haber, Benjamin Goerling, Venita Busse, Falko Busse, Colin Elliot, Scott Mabury, Mohamed Ateia, Derek C G Muir, Robert J Letcher, Krish Krishnamurthy, Sonya Kleywegt, Karl J Jobst, Myrna J Simpson, Andre J Simpson","doi":"10.1002/mrc.5527","DOIUrl":"https://doi.org/10.1002/mrc.5527","url":null,"abstract":"<p><p>NMR provides unprecedented molecular information, urgently needed by environmental researchers and policy makers. However, NMR is underutilized in environmental sciences due to the lack of available technologies, limited environmental-specific training opportunities, and easy-to-use workflows. NMR has considerable potential as a discovery tool for novel pollutants, and by-products, exemplified by the recent discovery of the degradation by-product of a rubber additive, 6PPD-quinone, now considered one of the most toxic compounds presently known. This work represents a proof-of-concept case study highlighting the use of NMR to profile effluents from 38 industries across Ontario, Canada. Wastewater effluents from various industrial sectors were analyzed using several 1D and 2D ¹H/¹³C NMR and ¹⁹F experiments and were screened both unconcentrated and after lyophilization. Common species could be identified using human metabolic NMR databases, but environmental-specific NMR databases desperately need further development. An example of manually identifying unusual NMR signatures is included; these resulted from phosphinic and phosphonic acids originating from the electroplating industry, for which the environmental impacts are not well understood. Basic ¹H NMR quantification is performed using ERETIC, while an optimized approach combining relaxation agents and steady-state-free-precession ¹⁹F NMR, to reduce detection limits (at 500 MHz) to sub-ppb (< 1 μg/L) in under 15 min, is demonstrated. The future potential of benchtop NMR (80 MHz) is also considered. This paper represents a guide to others interested in applying NMR spectroscopy to environmental media and demonstrates the potential of NMR as a complementary tool to assist MS in environmental pollutant and by-product discovery.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143989517","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}

{"title":"Analytical Comparison of Two Quantitative HSQC Methods for the Absolute Quantitation of Metabolites.","authors":"Jérémy Marchand, Estelle Martineau, Jonathan Farjon, Patrick Giraudeau","doi":"10.1002/mrc.5525","DOIUrl":"https://doi.org/10.1002/mrc.5525","url":null,"abstract":"<p><p>Multiple 2D HSQC NMR methods have been developed for the absolute quantitation of metabolites in complex mixtures without need for external calibration or standard additions. However, analytical comparison between these methods is lacking. This study aims at comparing the performance of two \"intrinsically quantitative\" heteronuclear methods for the targeted quantitation of metabolite mixtures: HSQC₀ and Q QUIPU HSQC. Each method was applied on a model metabolite mixture in the same total experiment time. Both methods were accelerated with non-uniform sampling (NUS), then further accelerated by combining NUS with variation of the pulse sequence repetition time (VRT). Multiple analytical metrics were evaluated and compared for quantitation, including trueness, repeatability, and sensitivity. Globally, accelerated versions of the pulse sequences, using NUS and VRT, performed better than NUS-only acquisitions. On the one hand, provided enough sensitivity is achieved, better performance was observed for HSQC₀, which also appears as a more user-friendly technique. On the other hand, Q QUIPU HSQC was shown to be more repeatable and more sensitive.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144027543","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}

{"title":"Structure Confirmation of Quinazolinone and Hydroindole Using Residual Dipolar Couplings From Polyarylisocyanide Liquid Crystal.","authors":"Gao-Wei Li, Shuai-Hua Shi, Shu-Sen Li, Xiao-Juan Wang, Yuan-Yuan Gao, Lan-Tao Liu, Xinxiang Lei","doi":"10.1002/mrc.5526","DOIUrl":"https://doi.org/10.1002/mrc.5526","url":null,"abstract":"<p><p>Determining the constitution and configuration is a critical step in characterizing the structure of small molecules. In addition to the classical nuclear magnetic resonance (NMR) method conducted in isotropic solutions, the emerging anisotropic NMR parameters such as residual dipolar couplings (RDCs) were also employed to clarify the structures of organic molecules. These RDCs not only confirmed that the unexpectedly synthesized product was a quinazolinone but also validated the relative configuration of the diastereoisomeric hydroindole in a polyarylisocyanide lyotropic liquid crystalline solution through the induction of anisotropy. Singular value decomposition (SVD) was employed to fit the experimental RDC data against the low-energy conformational sets of an unexpected synthetic product, which were calculated using density functional theory (DFT). This analysis aimed to identify the correct molecular connection sites. Furthermore, the method was applied to determine the correct relative configuration between two possible diastereoisomers.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144000723","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}

{"title":"A Solid-State Carbon-13 CP-MAS NMR Analysis of Carboxymethyl Cellulose Sodium Salt (CMC) Derived From Cotton and Other Sources.","authors":"S Recillas, G Escobar-Vásquez, V M Castaño, A Martinez-Richa","doi":"10.1002/mrc.5524","DOIUrl":"https://doi.org/10.1002/mrc.5524","url":null,"abstract":"<p><p>Synthetic and commercial carboxymethyl cellulose (CMC) sodium salts were analyzed by CP-MAS ¹³C-NMR and plasma emission analysis. CMC was synthesized in the lab from cotton alkali cellulose and sodium chloroacetate. The progressive changes in the chemical composition and morphology (and reflected in the degree of substitution, DS) were followed by solid-state NMR. Observed differences in solid-state NMR spectra are discussed in terms of DS, chemical composition, dynamics, and polymorphism. The effect of molecular weight in CMC morphology and dynamics can be assessed by small differences observed in peak shapes and peak positions in the CP-MAS spectra.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":" ","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144030859","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}

{"title":"Heterophyllin B: Combining Isotropic and Anisotropic NMR for the Conformational Analysis of a Natural Occurring Cyclic Peptide","authors":"Anton F. Ketzel,&nbsp;Yang Hu,&nbsp;Xiao-Lu Li,&nbsp;Jiaqian Li,&nbsp;Xinxiang Lei,&nbsp;Han Sun","doi":"10.1002/mrc.5523","DOIUrl":"https://doi.org/10.1002/mrc.5523","url":null,"abstract":"<p>Heterophyllin B is a natural occurring cyclic peptide with diverse attributed bioactivities. NMR-based conformational analysis of cyclic peptides often poses a challenge due to limited isotropic solution-state NMR data. In this study, we combined isotropic and anisotropic NMR observables including <i>J</i>-coupling, NOEs, amide proton temperature coefficients, and residual dipolar couplings (RDCs), which enabled the determination of a minimal conformational ensemble of heterophyllin B in methanol at density functional theory (DFT) accuracy. For conformational sampling of a cyclic peptide with a high degree of conformational freedom, we proposed a computational strategy that combines the Conformer–Rotamer Ensemble Sampling Tool (CREST) with the Commandline Energetic SOrting (CENSO). This combined computational and NMR-based approach offers a robust framework for the conformational analysis of cyclic peptides.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"63 5-6","pages":"417-423"},"PeriodicalIF":1.9,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mrc.5523","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143909559","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}

{"title":"Synthesis and Application of a Hydrophobic Polyglutamate Bearing a Triphenylphosphine Group for the Orientation of Pharmaceutically Active Compounds and the Measurement of Residual Dipolar Couplings","authors":"Jan Rettig,&nbsp;Michael Gölz,&nbsp;Christina M. Thiele","doi":"10.1002/mrc.5522","DOIUrl":"https://doi.org/10.1002/mrc.5522","url":null,"abstract":"&lt;p&gt;If dissolved in a suitable, helicogenic solvent like chloroform, the homopolypeptide poly-γ-benzyl-&lt;span&gt;l/d&lt;/span&gt;-glutamate (PB(&lt;span&gt;L/D&lt;/span&gt;)G) is known to adopt an α-helical conformation, stabilized by intramolecular hydrogen bonding [&lt;span&gt;1, 2&lt;/span&gt;]. These helices exhibit a screw sense that depends on the centrochirality of the amino acid in the polymer backbone with the γ-esters of &lt;span&gt;l&lt;/span&gt;-glutamic acid forming right-handed (&lt;i&gt;P&lt;/i&gt;) helices and the γ-esters of &lt;span&gt;d&lt;/span&gt;-glutamic acid forming left-handed (&lt;i&gt;M&lt;/i&gt;) helices [&lt;span&gt;3, 4&lt;/span&gt;]. This α-helical secondary structure leads to a rigid rod-like behavior causing shape anisotropy, which allows dissolved PB(L/D)G—and other polypeptides and polymer classes [&lt;span&gt;5, 6&lt;/span&gt;]—to form lyotropic liquid crystalline (LLC) phases above a system-specific critical concentration in helicogenic solvents [&lt;span&gt;7-10&lt;/span&gt;]. These LLC phases [&lt;span&gt;11-13&lt;/span&gt;] have been studied as alignment media [&lt;span&gt;10, 14-25&lt;/span&gt;]. The mesogens of LLC-based alignment media align relative to the external magnetic field [&lt;span&gt;11, 12&lt;/span&gt;] and—if an analyte is added—can interact with this compound transferring this alignment partially onto the analyte [&lt;span&gt;26&lt;/span&gt;]. This induces anisotropy in the tumbling and rotation of the analyte, making anisotropic NMR observables accessible for structure elucidation [&lt;span&gt;27&lt;/span&gt;]. These anisotropic observables yield complementary global structural information to the established local isotropic observables, nuclear Overhauser effect (nOe) [&lt;span&gt;28-30&lt;/span&gt;] or scalar coupling (&lt;i&gt;J&lt;/i&gt;) [&lt;span&gt;31-33&lt;/span&gt;]. The anisotropic NMR observables are the residual chemical shift anisotropy (RCSA) [&lt;span&gt;34-36&lt;/span&gt;], residual quadrupolar couplings (RQCs) [&lt;span&gt;24, 37&lt;/span&gt;], and residual dipolar couplings (RDCs) [&lt;span&gt;5, 27, 38, 39&lt;/span&gt;], with this publication focusing on the latter.&lt;/p&gt;&lt;p&gt;Especially sought-after media are compatible with a wide range of analytes that allow the extraction of all possible one-bond carbon-hydrogen (&lt;sup&gt;1&lt;/sup&gt;&lt;i&gt;D&lt;/i&gt;&lt;sub&gt;CH&lt;/sub&gt;) RDCs of a given compound and exhibit excellent spectral quality with line widths comparable to the isotropic state. In this work, we present the synthesis of the new polymers diphenylphosphine sulfide poly-γ-benzyl-&lt;span&gt;l&lt;/span&gt;/&lt;span&gt;d&lt;/span&gt;-glutamate (DPPS-PB(L/D)G), in which the benzyl ring in the sidechain of the previously mentioned PB(L/D)G is extended to a sulfur-protected triphenylphosphine unit (see Figure 1).&lt;/p&gt;&lt;p&gt;By expanding the benzyl ring to triphenylphosphine, we hope to retain the necessary α-helical conformation of PB(L/D)G in solution but alter the alignment properties compared with the parent polymer. The polyglutamate DPPS-PB(L/D)G (Figure 1, bottom left) presented herein is the first result of a hybrid synthesis strategy in which we aim to synthesize polymers that can act not only as an alignment medium but potentially as a polymeric ligand for asymmetr","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"63 5-6","pages":"406-416"},"PeriodicalIF":1.9,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mrc.5522","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143909560","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}

{"title":"Effects of Processing Methods on the Physical Properties of Aquafaba Powder: Time-Domain Nuclear Magnetic Resonance Analysis","authors":"Elif Gokcen Ates,&nbsp;Gokcem Tonyali Karsli,&nbsp;Ozcan Dilara Ozcan,&nbsp;Emin Burcin Ozvural,&nbsp;Mecit H. Oztop","doi":"10.1002/mrc.5521","DOIUrl":"10.1002/mrc.5521","url":null,"abstract":"<div>\u0000 \u0000 <p>Aquafaba, the water remaining after cooking chickpeas, has been a promising emulsifier and stabilizer in food products. Despite its potential, the variability in its composition and dry matter content poses challenges for its consistent use. This study aimed to enhance the dry matter content of aquafaba through different processing methods—microwave heating, microwave-infrared heating, and conventional boiling—and to evaluate how these methods affect the physical properties of the resulting powders. The experiment also explored the effect of overnight soaking of chickpeas on the dry matter yield. The powders produced were characterized using time-domain nuclear magnetic resonance (TD-NMR) to investigate their water absorption, hydration behavior, and emulsification properties. Results showed that microwave and microwave-infrared heating significantly increased the dry matter content compared to conventional boiling. Furthermore, overnight soaking of chickpeas led to a notable increase in dry matter yield across all processing methods. TD-NMR analysis revealed that microwave-infrared samples exhibited improved hydration rates and more stable emulsions over time compared to those processed with other methods. These findings suggest that alternative processing techniques, especially microwave-infrared heating, can improve the consistency and functionality of aquafaba as an ingredient in food products. By increasing the dry matter content and enhancing hydration properties, these methods may provide a more reliable plant-based emulsifier. This study contributes to the development of novel, sustainable approaches in food processing that can enhance the quality and performance of plant-based ingredients across various applications.</p>\u0000 </div>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"63 5-6","pages":"394-405"},"PeriodicalIF":1.9,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143788432","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}

{"title":"Complete 1H and 13C NMR Assignment of the ent-Labdane 2α-Hydroxyeperuic Acid Combining Conventional NMR Methods and HiFSA","authors":"Francisco Juárez-Carrillo,&nbsp;Hugo A. García-Gutiérrez,&nbsp;Mónica Luna-Vázquez,&nbsp;José Carlos Espinoza-Hicks,&nbsp;Judit A. Aviña-Verduzco,&nbsp;Ramón Guzmán-Mejía,&nbsp;Concepción Armenta-Salinas,&nbsp;Carlos M. Cerda-García-Rojas,&nbsp;Julio C. Ontiveros-Rodríguez","doi":"10.1002/mrc.5519","DOIUrl":"10.1002/mrc.5519","url":null,"abstract":"<div>\u0000 \u0000 <p>The complete assignment of ¹H and ¹³C spectra of the <i>ent-</i>labdane 2α-hydroxyeperuic acid (<b>3</b>) has been achieved through spin simulation constructed with experimental data obtained from conventional NMR experiments such as ¹H, ¹³C, HSQC, HMBC, COSY, NOESY, 1D-TOCSY, and <i>J-</i>resolved (<i>J</i>res) and data obtained from ¹H iterative full-spin analysis (HiFSA) in the prerelease version of Cosmic Truth (CT), a web-based software for spectral analysis. The combination of experimental and theoretical data is helpful in the complete NMR assignment of molecules where signal overlapping is complicated, as in most natural products.</p>\u0000 </div>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"63 5-6","pages":"387-393"},"PeriodicalIF":1.9,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143605307","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}

{"title":"Revisiting the Structure of Cacospongionolide E: An Approach Based on Empirical Rules and NMR Calculations","authors":"Yuto Nishidono,&nbsp;Ken Tanaka","doi":"10.1002/mrc.5518","DOIUrl":"10.1002/mrc.5518","url":null,"abstract":"<div>\u0000 \u0000 <p>In the field of natural product chemistry, the structures of several marine natural products have been erroneously determined. Here, we revisited the originally proposed structure of cacospongionolide E (<b>1</b>) using empirical rules in ¹³C NMR chemical shift analysis and density functional theory (DFT)-based NMR chemical shift calculations. Cacospongionolide E (<b>1</b>) is a marine natural product isolated from the Tyrrhenian sponge <i>Fasciospongia cavernosa</i>. Its originally proposed structure was established as sesterterpenoid of the <i>trans</i>–<i>trans</i> (TT) type, which adopts the <i>trans</i>–<i>trans</i> configuration of the 5-CH₃/10-H–8-CH₃/9-CH₃ fragment. However, the present analysis based on empirical rules revealed that the reported ¹³C NMR chemical shifts of cacospongionolide E were more consistent with those of <i>cis</i>–<i>trans</i> (CT) type <b>2</b>, which adopts the <i>cis</i>–<i>trans</i> configuration of the 5-CH₃/10-H–8-CH₃/9-CH₃ fragment, than those of TT type <b>1</b>. Furthermore, DFT-based ¹³C NMR chemical shift calculations, followed by the DP4 analysis, revealed that the reported ¹³C NMR chemical shifts of cacospongionolide E were more consistent with the calculated chemical shifts of CT type <b>2</b> than those of TT type <b>1</b>. Thus, we propose the stereochemical revision of the structure of cacospongionolide E from the originally proposed structure <b>1</b> to our proposed structure <b>2</b>. The study findings show that the proposed approach based on empirical rules and DFT-based NMR chemical shift calculations can identify the incorrect structures of marine natural products and provide the candidate for the correct structures.</p>\u0000 </div>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"63 5-6","pages":"380-386"},"PeriodicalIF":1.9,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143542479","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}

{"title":"Quantification of mRNA Using 31P NMR Spectroscopy and CRAFT","authors":"Gennady Khirich,&nbsp;Vanessa A. Noreika,&nbsp;Kaitlyn Doolittle Catlin,&nbsp;José G. Napolitano,&nbsp;David J. Russell,&nbsp;Oliver Birkholz,&nbsp;Jens Schumacher,&nbsp;Heinrich Haas,&nbsp;Ken Skidmore","doi":"10.1002/mrc.5516","DOIUrl":"10.1002/mrc.5516","url":null,"abstract":"<div>\u0000 \u0000 <p>Messenger RNA (mRNA) has emerged as a promising therapeutic modality in vaccine development due to its safety, efficacy, and rapid development potential. Reliable measurement and comparison of mRNA concentration in different chemical environments are crucial for research and manufacturing purposes. Conventionally, UV spectroscopy is used for quantification. However, variability in solution conditions, such as ionic strength, may influence the measurement of the UV absorbance at 260 nm, <i>A</i>₂₆₀. This therefore necessitates accurate calibration of the extinction coefficient, <i>ε</i>, at a given set of solution conditions to the concentration of mRNA, as measured by an orthogonal and quantitative method. To that end, we utilized quantitative ³¹P NMR spectroscopy. We outline a general quantitative treatment of mRNA samples that may contain multiple polyadenylated mRNA sequences and show that the bias introduced by the method's assumptions into the measured mRNA concentrations is expected to be ≤ 4%. We also identified the limitations and subjectivities of accurate integration-based measurement of broad mRNA resonances in the frequency domain through a mini round-robin study. Quantification of broad mRNA signals using CRAFT in the time domain is shown to be superior to integration, as any subjectivity potentially introduced by the operator during spectral processing is obviated. This enables the use of ³¹P qNMR to accurately quantify total mRNA content and thus accurately calibrate mRNA extinction coefficients.</p>\u0000 </div>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"63 5-6","pages":"370-379"},"PeriodicalIF":1.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143468482","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}