Application of benchtop low-field NMR spectrometers in the refining industry: A multivariate calibration approach for rapid characterization of crude oils.,Magnetic Resonance in Chemistry

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Application of benchtop low-field NMR spectrometers in the refining industry: A multivariate calibration approach for rapid characterization of crude oils.
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2020-09-01 , DOI: 10.1002/mrc.5093
Lorenzo Sassu ₁ , Sonia Puligheddu ₁ , Cristina Puligheddu ₁ , Silvia Palomba ₁ , Emanuela Muru ₁ , Carmine Mattia ₁ , Claudio Allevi ₂

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High‐field nuclear magnetic resonance (NMR) has proven to be a valuable tool to analyze petroleum products but has never acquired widespread acceptance in routine work in oil refinery due to the high cost. The advent of compact, reliable, and affordable cryogen‐free low‐field benchtop NMR spectrometers suggest a possible role of such instrument for a variety of uses in refining spanning from routine lab work applications to online analysis. In this work, we report the development of a novel benchtop NMR application to estimate the API gravity, sulfur content, total acidity number (TAN), and distillation yields of crude petroleum from 60 MHz ¹H NMR spectra and partial least square (PLS) regression models. The results obtained on a dataset of over 170 crude oil samples and tested with external validation set show performances in terms of root mean square standard error of prediction (RMSEP) matching the analytical methods' ASTM precision. This novel benchtop NMR and multivariate analysis application can thus be used in typical refinery laboratories to provide within minutes and without physical distillation, reliable estimates of the most important properties usually measured on the crude petroleum during refining. The method proves to be a fast, cheaper alternative to the current analytical options providing readily available data for managing crude oil and has high potential to be further exploited for online application.

中文翻译：

台式低场NMR光谱仪在炼油行业中的应用：一种用于快速表征原油的多元校准方法。

高场核磁共振（NMR）已被证明是分析石油产品的宝贵工具，但由于成本高昂，因此从未在炼油厂的日常工作中获得广泛认可。紧凑，可靠且价格合理的无制冷剂低场台式NMR光谱仪的出现表明，这种仪器在从常规实验室应用到在线分析的各种提炼中都可能发挥作用。在这项工作中，我们报告了一种新型台式NMR应用程序的开发，该应用程序可以估算60 MHz时的API重力，硫含量，总酸度值（TAN）和原油的蒸馏产率¹1 H NMR光谱和偏最小二乘（PLS）回归模型。在170多个原油样本的数据集上获得的结果并通过外部验证集进行了测试，结果显示出与分析方法的ASTM精度相匹配的均方根标准预测标准误（RMSEP）。因此，这种新颖的台式NMR和多变量分析应用程序可用于典型的炼油厂实验室，在几分钟内无需物理蒸馏即可提供通常在精炼过程中对原油所测得的最重要性能的可靠估算。该方法被证明是当前分析方法的一种快速，便宜的替代方法，它提供了易于使用的数据来管理原油，并且具有很大的潜力可进一步用于在线应用。

更新日期：2020-11-06

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