Chemometric Classification of Motor Oils Using 1H NMR Spectroscopy With Simultaneous Phase and Baseline Optimization

IF 2.3 4区 化学 Q1 SOCIAL WORK Journal of Chemometrics Pub Date : 2024-08-26 DOI:10.1002/cem.3598
A. Olejniczak, J. P. Łukaszewicz
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Abstract

Here, we demonstrate mid‐field 1H NMR spectroscopy combined with chemometrics to be powerful in the classification and authentication of motor oils (MOs). The 1H NMR data were processed with a new algorithm for simultaneous phase and baseline correction, which, for crowded spectra such as those of the refinery products, allowed for more accurate estimation of phase parameters than other literature approaches tested. A principal component analysis (PCA) model based on the unbinned CH3 fingerprint region (0.6–1.0 ppm) enabled the differentiation of hydrocracked and poly‐α‐olefin‐based MOs and was effective in resolving mixtures of these base stocks with conventional base oils. PCA analysis of the 1.0‐ to 1.14‐ppm region enabled the detection of poly (isobutylene) additive and was useful for differentiating between single‐grade and multigrade MOs. Non‐equidistantly binned 1H NMR data were used to detect the addition of esters and to establish discriminant models for classifying MOs by viscosity grade and by major categories of synthetic, semisynthetic, and mineral oils. The performances of four classifiers (linear discriminant analysis [LDA], quadratic discriminant analysis [QDA], naïve Bayes classifier [NBC], and support vector machine [SVM]) with and without PCA dimensionality reduction were compared. In both tasks, SVM showed the best efficiency, with average error rates of ~2.3% and 8.15% for predicting major MO categories and viscosity grades, respectively. The potential to merge spectra collected from different NMR instruments is discussed for models based on spectral binning. It is also shown that small errors in phase parameters are not detrimental to binning‐based PCA models.
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利用 1H NMR 光谱对机油进行化学计量分类,同时进行相位和基线优化
在此,我们展示了中场 1H NMR 光谱与化学计量学相结合在机油 (MO) 分类和鉴定方面的强大功能。1H NMR 数据采用一种新算法进行处理,该算法可同时进行相位和基线校正,对于炼油厂产品等拥挤的光谱,该算法能比测试过的其他文献方法更准确地估计相位参数。基于未分馏 CH3 指纹区域(0.6-1.0 ppm)的主成分分析 (PCA) 模型能够区分加氢裂化 MO 和基于聚-α-烯烃的 MO,并能有效分辨这些基础油与传统基础油的混合物。通过对 1.0 至 1.14ppm 区域进行 PCA 分析,可以检测到聚(异丁烯)添加剂,并有助于区分单级和多级 MO。非流体分级 1H NMR 数据用于检测酯类的添加情况,并建立了按粘度等级以及合成油、半合成油和矿物油的主要类别对 MO 进行分类的判别模型。比较了四种分类器(线性判别分析器 [LDA]、二次判别分析器 [QDA]、奈夫贝叶斯分类器 [NBC] 和支持向量机 [SVM])在使用和未使用 PCA 降维的情况下的性能。在这两项任务中,SVM 的效率最高,预测主要 MO 类别和粘度等级的平均错误率分别为 ~2.3% 和 8.15%。对于基于光谱分选的模型,讨论了合并从不同 NMR 仪器收集的光谱的可能性。研究还表明,相位参数的微小误差不会对基于分选的 PCA 模型造成损害。
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来源期刊
Journal of Chemometrics
Journal of Chemometrics 化学-分析化学
CiteScore
5.20
自引率
8.30%
发文量
78
审稿时长
2 months
期刊介绍: The Journal of Chemometrics is devoted to the rapid publication of original scientific papers, reviews and short communications on fundamental and applied aspects of chemometrics. It also provides a forum for the exchange of information on meetings and other news relevant to the growing community of scientists who are interested in chemometrics and its applications. Short, critical review papers are a particularly important feature of the journal, in view of the multidisciplinary readership at which it is aimed.
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