The effect of tube quality on externally calibrated quantitative nuclear magnetic resonance analysis: How bad can it be?

IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Magnetic Resonance in Chemistry Pub Date : 2023-11-05 DOI:10.1002/mrc.5404
Jessica L. Ochoa, Stephan Germann, Breanna Conklin, Kenji Kurita, David J. Russell, Cassie Yang, José G. Napolitano
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Abstract

Externally calibrated quantitative nuclear magnetic resonance (NMR) approaches offer practical means to simultaneously evaluate chemical identity and content without the addition of calibrants to the test sample. Despite continuous advances in external calibration over the last few decades, adoption of these approaches has been slower than expected. Variations in NMR tube geometry are a commonly overlooked factor that can have a substantial effect on externally calibrated quantitation methods. In this report, we investigate the extent to which tube-to-tube volume variability can affect quantitative NMR outcomes. The results highlight the importance of considering tube quality during the development stages of externally calibrated quantitative methods. In addition, we propose a simple, yet effective volume correction strategy using the residual protonated solvent signal that, based on experiments with mixed NMR tubes of varying quality, alleviates the effect of tube-to-tube variability.

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试管质量对外部校准的定量核磁共振分析的影响:有多糟糕?
外部校准的定量核磁共振(NMR)方法提供了在不向试样中添加校准物的情况下同时评估化学特性和含量的实用方法。尽管在过去几十年中,外部校准不断取得进展,但这些方法的采用速度比预期的要慢。NMR管几何结构的变化是一个经常被忽视的因素,它可能对外部校准的定量方法产生实质性影响。在本报告中,我们研究了管与管之间的体积变化对定量NMR结果的影响程度。研究结果强调了在外部校准定量方法的开发阶段考虑试管质量的重要性。此外,我们提出了一种使用残余质子化溶剂信号的简单而有效的体积校正策略,该策略基于不同质量的混合NMR管的实验,减轻了管间可变性的影响。
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来源期刊
CiteScore
4.70
自引率
10.00%
发文量
99
审稿时长
1 months
期刊介绍: MRC is devoted to the rapid publication of papers which are concerned with the development of magnetic resonance techniques, or in which the application of such techniques plays a pivotal part. Contributions from scientists working in all areas of NMR, ESR and NQR are invited, and papers describing applications in all branches of chemistry, structural biology and materials chemistry are published. The journal is of particular interest not only to scientists working in academic research, but also those working in commercial organisations who need to keep up-to-date with the latest practical applications of magnetic resonance techniques.
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