NMR 结合 PLS 快速测定植物油中的角鲨烯和甾醇。
H NMR combined with PLS for the rapid determination of squalene and sterols in vegetable oils.
机构信息
State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047, People's Republic of China.
State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047, People's Republic of China.
出版信息
Food Chem. 2019 Jul 30;287:46-54. doi: 10.1016/j.foodchem.2019.02.072. Epub 2019 Feb 22.
Proton nuclear magnetic resonance (H NMR) combined with partial least squares (PLS) was developed for the rapid determination of squalene and sterols (brassicasterol, campesterol, stigmasterol and β-sitosterol) in 119 vegetable oils from 7 different species. The H NMR spectra of these oil samples were correlated to the reference value determined by gas chromatography-mass spectrometry (GC-MS) method by PLS regression, using outlier removal, selection of input X-variables and data pretreatments. Auto-scaling (UV) was chosen as the best pre-processing for the PLS models of stigmasterol, β-sitosterol, and squalene. Pareto variance (Par) was more suitable for the PLS model of brassicasterol. The model for squalene was further improved by a reduced number of variables with variable importance for the projection (VIP) scores technique. The study demonstrated the potential application of NMR coupled with PLS as a rapid and nondestructive technique for the routine analysis of squalene and sterols in vegetable oils.
质子核磁共振（H NMR）结合偏最小二乘法（PLS）用于快速测定 7 个不同物种的 119 种植物油中的角鲨烯和甾醇（菜油甾醇、谷甾醇、豆甾醇和β-谷甾醇）。通过 PLS 回归，将这些油样的 H NMR 光谱与气相色谱-质谱（GC-MS）法测定的参考值相关联，采用异常值去除、输入 X 变量选择和数据预处理。自动缩放（UV）被选为 stigmasterol、β-谷甾醇和角鲨烯 PLS 模型的最佳预处理方法。Pareto 方差（Par）更适合 brassicasterol 的 PLS 模型。通过变量重要性投影（VIP）得分技术减少变量数，进一步改进了角鲨烯模型。该研究证明了 NMR 与 PLS 结合作为一种快速、无损的技术，可用于常规分析植物油中的角鲨烯和甾醇。
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