Laboratory of Biochemistry, Wageningen University , Dreijenlaan 3, 6703 HA Wageningen, The Netherlands.
Anal Chem. 2014 Jan 7;86(1):543-50. doi: 10.1021/ac402571z. Epub 2013 Dec 18.
A systematic approach is described for building validated PLS models that predict cholesterol and triglyceride concentrations in lipoprotein subclasses in fasting serum from a normolipidemic, healthy population. The PLS models were built on diffusion-edited (1)H NMR spectra and calibrated on HPLC-derived lipoprotein subclasses. The PLS models were validated using an independent test set. In addition to total VLDL, LDL, and HDL lipoproteins, statistically significant PLS models were obtained for 13 subclasses, including 5 VLDLs (particle size 64-31.3 nm), 4 LDLs (particle size 28.6-20.7 nm) and 4 HDLs (particle size 13.5-9.8 nm). The best models were obtained for triglycerides in VLDL (0.82 < Q(2) <0.92) and HDL (0.69 < Q(2) <0.79) subclasses and for cholesterol in HDL subclasses (0.68 < Q(2) <0.96). Larger variations in the model performance were observed for triglycerides in LDL subclasses and cholesterol in VLDL and LDL subclasses. The potential of the NMR-PLS model was assessed by comparing the LPD of 52 subjects before and after a 4-week treatment with dietary supplements that were hypothesized to change blood lipids. The supplements induced significant (p < 0.001) changes on multiple subclasses, all of which clearly exceeded the prediction errors.
一种系统的方法被用来建立验证过的 PLS 模型，以预测来自正常脂质、健康人群空腹血清中脂蛋白亚类的胆固醇和甘油三酯浓度。PLS 模型是基于扩散编辑（1）H NMR 光谱构建的，并通过 HPLC 衍生的脂蛋白亚类进行校准。PLS 模型使用独立的测试集进行验证。除了总 VLDL、LDL 和 HDL 脂蛋白外，还获得了 13 个亚类的统计学上显著的 PLS 模型，包括 5 个 VLDL（粒径 64-31.3nm）、4 个 LDL（粒径 28.6-20.7nm）和 4 个 HDL（粒径 13.5-9.8nm）。VLDL（0.82 < Q(2) <0.92）和 HDL（0.69 < Q(2) <0.79）亚类中甘油三酯以及 HDL 亚类中胆固醇的最佳模型获得了最佳模型（0.68 < Q(2) <0.96）。LDL 亚类中甘油三酯和 VLDL 和 LDL 亚类中胆固醇的模型性能变化较大。通过比较 52 名受试者在接受假设能改变血脂的膳食补充剂治疗前后 4 周的 LPD，评估了 NMR-PLS 模型的潜力。补充剂诱导了多个亚类的显著变化（p < 0.001），所有这些变化都明显超过了预测误差。
