核磁共振波谱分析-13重点.pptVIP

整体样本总的代谢趋势和轮廓 排除样本异常点 用于质量控制分析 个体差异 代谢轨迹 疾病监控 主成分分析的作用 偏最小二乘法-判别分析(Partial least squares-discriminant analysis, PLS-DA) 贝叶斯概率论方法(Bayesian probabilistic approaches) 线性差别法(Linear discriminant analysis, LDA) 神经网络(Neural networks, NN) 簇类独立软模式(Soft independent modeling of class analogy, SIMCA) 偏最小二乘法 (Partial least squares, PLS) 有监督的模式识别(Supervised pattern recognition) PLS-DA Supervised learning method. Principles that of PCA. But in PLS, a second piece of information is used, namely, the labeled set of class identities. Two data tables considered namely X (input data from samples) and Y (containing qualitative values, such as class belonging, treatment of samples)? The quantitive relationship between the two tables is sought. X = TPT + E Y = TCT + E The PLS algorithm maximizes the covariance between the X variables and the Y variables PLS models negatively affected by systematic variation in the X matrix not related to the Y matrix (not part of the joint correlation structure between X-Y. 偏最小二乘法-判别分析(Partial least squares-discriminant analysis, PLS-DA) PLS-DA得分图及以UV换算的载荷图 OPLS-DA OPLS method is a recent modification of the PLS method to help overcome pitfalls Main idea to seperate systematic variation in X into two parts, one linearly related to Y and one unrelated (orthogonal). Comprises two modeled variations, the Y-predictive (TpPpT) and the Y-orthogonal (ToPoT) compononents. Only Y-predictive variation used for modeling of Y. X = TpPpT + ToPoT + E Y = TpCpT + F E and F are the residual matrices of X and Y OPLS-DA compared to PLS-DA 正交偏最小二乘法-判别分析(orthogonal Partial least squares-discriminant analysis, OPLS-DA) OPLS-DA得分图及以UV换算并经过回溯转换后的载荷图 control dosed Between group variation Within group variation OPLS-DA 组间的区分 寻找潜在的生物标志物 比较分析 对未知样本进行预测 (O)PLS-DA的作用 OPLS-DA中选择生物标志物的方式—VIP值法 Treated Control VIP临界值的确定 取所有VIP值最高的1%，10%或20% 取VIP值大于1 OPLS-DA中选择生物标志物的方式—相关系数法 control Treated 相关系数临界值的确定 相关系数临界值表（单变量统计分析） 由自己的样本数及分析结果确定合适的临界值 一般情况下，相关系数R0.9为高