Quantification of plasma lipids and apolipoproteins by use of proton NMR spectroscopy, multivariate and neural network analysis

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Abstract
New approaches for quantification of human blood plasma lipids and apolipoproteins are presented. One method is based on multivariate analysis of proton nuclear magnetic resonance spectra of human blood plasma. Although similar approaches have been developed previously, this is the first time principal component analysis (PCA) and partial least squares regression (PLS) have been applied to this particular task. Further, a large proportion of the subjects in this study were cancer patients undergoing treatment, which introduced a new dimension to the quantification of lipoprotein distributions. Calibration models for prediction of lipids and apolipoproteins were constructed by use of PLS, and blind samples were used to test the predictive ability. Comparison of the predicted vs observed data obtained by standard clinical chemical procedures gave good agreement; the correlation coefficient for total plasma triglyceride was 0.99, for total plasma cholesterol 0.98, for LDL cholesterol 0.97, and for HDL cholesterol 0.88. These results are comparable with those obtained with other methods. The quantitative analysis of 14 components (including total cholesterol and total triglyceride) of human blood plasma was also undertaken using various neural network (NN) analyses of selected portions of the spectra. Conventional fully connected backpropagation neural network topologies were capable of providing excellent predictions for the majority of the variables, confirming and reinforcing literature related to this approach. However HDL triglycerides were poorly predicted, while intermediate‐quality results were obtained for the LDL cholesterol, plasma apoA1 and LDL apoB variables. In these instances, applying significantly different neural network algorithms involving either general regression or polynomial neural networks in combination with genetic adaptive components for parameter optimisation made improved predictions. Copyright © 2000 John Wiley & Sons, Ltd. Abbreviations used: ApoA1 apolipoprotein A1 ApoB apolipoprotein B FID free induction decay GMDH group method of data handling GRNN general regression neural network HDL high density lipoprotein IDL intermediate density lipoprotein LDL low density lipoprotein NN neural network PCA principal component analysis PLS partial least squares RBF radial basis function VLDL very low density lipoprotein

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