偏最小二乘法中的数据预处理
1 数据预处理
1.1 均值|方差|协方差|相关系数
矩阵数据表
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X=({{x}_{1}},{{x}_{2}},\cdots ,{{x}_{i}},\cdots ,{{x}_{p}})
X=(x1,x2,⋯,xi,⋯,xp)是一个
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n×p (m行n列)矩阵,
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变量
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xj均值(一列的均值)
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{{\bar{x}}_{j}}=\frac{1}{n}\sum\limits_{i=1}^{n}{{{x}_{ij}}}
xˉj=n1i=1∑nxij
变量
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s_{j}^{2}=Var({{x}_{j}})=\frac{1}{n\text{-}1}\sum\limits_{i=1}^{n}{{{({{x}_{ij}}-{{{\bar{x}}}_{j}})}^{2}}}
sj2=Var(xj)=n-11i=1∑n(xij−xˉj)2
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\begin{aligned} & Var(X)=\frac{1}{n-1}\sum\limits_{i=1}^{n}{{{({{X}_{i}}-\bar{X})}^{2}}}=\frac{1}{n-1}\sum\limits_{i=1}^{n}{(X_{i}^{2}+{{{\bar{X}}}^{2}}-2{{X}_{i}}\bar{X})} \\ & \ \ \ \ \ \ \ \ \ \ \ =\frac{1}{n-1}\left( \sum\limits_{i=1}^{n}{X_{i}^{2}}+\sum\limits_{i=1}^{n}{{{{\bar{X}}}^{2}}}-2\sum\limits_{i=1}^{n}{{{X}_{i}}\bar{X}} \right) \\ & \ \ \ \ \ \ \ \ \ \ \ =\frac{1}{n-1}\left( \sum\limits_{i=1}^{n}{X_{i}^{2}}+n{{{\bar{X}}}^{2}}- \color{red}{2\bar{X}\sum\limits_{i=1}^{n}{{{X}_{i}}}} \right) \\ \\ & \ \ \ \ \ \ \ \ \ \ \ =\frac{1}{n-1}\left( \sum\limits_{i=1}^{n}{X_{i}^{2}}+\frac{1}{n}{{\left( \sum\limits_{i=1}^{n}{{{X}_{i}}} \right)}^{2}}-\color{red}{\frac{2}{n}{{\left( \sum\limits_{i=1}^{n}{{{X}_{i}}} \right)}^{2}}} \right) \\ & \ \ \ \ \ \ \ \ \ \ \ \text{=}\frac{1}{n-1}\left( \sum\limits_{i=1}^{n}{X_{i}^{2}}-\frac{1}{n}{{\left( \sum\limits_{i=1}^{n}{{{X}_{i}}} \right)}^{2}} \right) \\ \end{aligned}
Var(X)=n−11i=1∑n(Xi−Xˉ)2=n−11i=1∑n(Xi2+Xˉ2−2XiXˉ) =n−11(i=1∑nXi2+i=1∑nXˉ2−2i=1∑nXiXˉ) =n−11(i=1∑nXi2+nXˉ2−2Xˉi=1∑nXi) =n−11⎝⎛i=1∑nXi2+n1(i=1∑nXi)2−n2(i=1∑nXi)2⎠⎞ =n−11⎝⎛i=1∑nXi2−n1(i=1∑nXi)2⎠⎞
标准差计算可【方便编程】:
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\text{std}(X)=\sqrt{Var(X)}\text{=}\sqrt{\frac{1}{n-1}\left( \sum\limits_{i=1}^{n}{X_{i}^{2}}-\frac{1}{n}{{\left( \sum\limits_{i=1}^{n}{{{X}_{i}}} \right)}^{2}} \right)}
std(X)=Var(X)=n−11⎝⎛i=1∑nXi2−n1(i=1∑nXi)2⎠⎞
变量
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Cov({{x}_{j}},{{x}_{k}})={{s}_{jk}}=\frac{1}{n}\sum\limits_{i=1}^{n}{({{x}_{ij}}-{{{\bar{x}}}_{j}})({{x}_{ik}}-{{{\bar{x}}}_{k}})}
Cov(xj,xk)=sjk=n1i=1∑n(xij−xˉj)(xik−xˉk)
协方差可用于测度变量
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X协方差矩阵为:
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V={{\left\{ \begin{matrix} s_{1}^{2} & {{s}_{12}} & \cdots & {{s}_{1p}} \\ {{s}_{21}} & s_{2}^{2} & \cdots & {{s}_{2p}} \\ \vdots & \vdots & \ddots & \vdots \\ {{s}_{p1}} & {{s}_{p2}} & \cdots & s_{p}^{2} \\ \end{matrix} \right\}}_{p\times p}}
V=⎩⎪⎪⎪⎨⎪⎪⎪⎧s12s21⋮sp1s12s22⋮sp2⋯⋯⋱⋯s1ps2p⋮sp2⎭⎪⎪⎪⎬⎪⎪⎪⎫p×p
变量
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{{r}_{jk}}=r({{x}_{j}},{{x}_{k}})=\frac{{{s}_{jk}}}{{{s}_{j}}{{s}_{k}}}=\frac{Cov({{x}_{j}},{{x}_{k}})}{\sqrt{Var({{x}_{j}})}\sqrt{Var({{x}_{k}})}}
rjk=r(xj,xk)=sjsksjk=Var(xj)Var(xk)Cov(xj,xk)
且有 0 ≤ ∣ r j k ∣ ≤ 1 0\le \left| {{r}_{jk}} \right|\le 1 0≤∣rjk∣≤1, r j k {{r}_{jk}} rjk无量纲作用,可以很好地表示2个变量间的相关程度。
【注意】在计算统计量 s j 2 s_{j}^{2} sj2和 s j k {{s}_{jk}} sjk时,和式前面的系数由2中取法:
当样本点集合是随机抽取
得到时应当取 1 n − 1 \frac{1}{n-1} n−11,这时是方差和协方差的无偏估计量
当样本点集合不是由随机抽样
(如研究某一地区全部城市
),则次系数取 1 n \frac{1}{n} n1(物理意义上的平均概念)。
如是总体(即估算总体方差),根号内除以n(对应excel函数:STDEVP);
如是抽样(即估算样本方差),根号内除以(n-1)(对应excel函数:STDEV);
因为我们大量接触的是样本,所以普遍使用根号内除以(n-1)。
cov
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\operatorname{cov}(X,Y)=\frac{\sum\limits_{i=1}^{n}{({{X}_{i}}-\bar{X})({{Y}_{i}}-\bar{Y})}}{n-1}\text{=}\frac{\sum\limits_{i=1}^{n}{{{X}_{i}}{{Y}_{i}}}-\frac{1}{n}\sum\limits_{i=1}^{n}{{{X}_{i}}}\sum\limits_{k=1}^{n}{{{Y}_{k}}}}{n-1}
cov(X,Y)=n−1i=1∑n(Xi−Xˉ)(Yi−Yˉ)=n−1i=1∑nXiYi−n1i=1∑nXik=1∑nYk
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\begin{aligned} & {{\rho }_{XY}}=r(X,Y)=\frac{Cov(X,Y)}{\sqrt{Var(X)}\sqrt{Var(Y)}}=\frac{Cov(X,Y)}{std(X)std(Y)} \\ & \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \text{=}\frac{\sum\limits_{i=1}^{n}{({{X}_{i}}-\bar{X})({{Y}_{i}}-\bar{Y})}}{\sqrt{\sum\limits_{i=1}^{n}{{{({{X}_{i}}-\bar{X})}^{2}}}\centerdot \sum\limits_{i=1}^{n}{{{({{Y}_{i}}-\bar{Y})}^{2}}}}}=\frac{n\sum\limits_{i=1}^{n}{{{X}_{i}}{{Y}_{i}}}-\sum\limits_{i=1}^{n}{{{X}_{i}}}\centerdot \sum\limits_{i=1}^{n}{{{Y}_{i}}}}{\sqrt{n\sum\limits_{i=1}^{n}{X_{i}^{2}}-{{\left( \sum\limits_{i=1}^{n}{{{X}_{i}}} \right)}^{2}}}\centerdot \sqrt{n\sum\limits_{i=1}^{n}{Y_{i}^{2}}-{{\left( \sum\limits_{i=1}^{n}{{{Y}_{i}}} \right)}^{2}}}} \\ \end{aligned}
ρXY=r(X,Y)=Var(X)Var(Y)Cov(X,Y)=std(X)std(Y)Cov(X,Y) =i=1∑n(Xi−Xˉ)2⋅i=1∑n(Yi−Yˉ)2i=1∑n(Xi−Xˉ)(Yi−Yˉ)=ni=1∑nXi2−(i=1∑nXi)2⋅ni=1∑nYi2−(i=1∑nYi)2ni=1∑nXiYi−i=1∑nXi⋅i=1∑nYi
公式最后变成不用求均值咯【方便编程】
下面演示推到过程
:
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{{\rho }_{XY}}=r(X,Y)=\frac{\sum\limits_{i=1}^{n}{({{X}_{i}}-\bar{X})({{Y}_{i}}-\bar{Y})}}{\sqrt{\sum\limits_{i=1}^{n}{{{({{X}_{i}}-\bar{X})}^{2}}}\centerdot \sum\limits_{i=1}^{n}{{{({{Y}_{i}}-\bar{Y})}^{2}}}}}=\frac{\sum\limits_{i=1}^{n}{({{X}_{i}}{{Y}_{i}}-{{X}_{i}}\bar{Y}-\bar{X}{{Y}_{i}}+\bar{X}\bar{Y})}}{\sqrt{\sum\limits_{i=1}^{n}{(X_{i}^{2}+{{{\bar{X}}}^{2}}-2{{X}_{i}}\bar{X})}\centerdot \sum\limits_{i=1}^{n}{(Y_{i}^{2}+{{{\bar{Y}}}^{2}}-2{{Y}_{i}}\bar{Y})}}}
ρXY=r(X,Y)=i=1∑n(Xi−Xˉ)2⋅i=1∑n(Yi−Yˉ)2i=1∑n(Xi−Xˉ)(Yi−Yˉ)=i=1∑n(Xi2+Xˉ2−2XiXˉ)⋅i=1∑n(Yi2+Yˉ2−2YiYˉ)i=1∑n(XiYi−XiYˉ−XˉYi+XˉYˉ)
分子(上面):
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\begin{aligned} & \sum\limits_{i=1}^{n}{\left( {{X}_{i}}{{Y}_{i}}-{{X}_{i}}\bar{Y}-\bar{X}{{Y}_{i}}+\bar{X}\bar{Y} \right)}=\sum\limits_{i=1}^{n}{\left( {{X}_{i}}{{Y}_{i}}-\frac{1}{n}{{X}_{i}}\sum\limits_{k=1}^{n}{{{Y}_{k}}}-\frac{1}{n}{{Y}_{i}}\sum\limits_{j=1}^{n}{{{X}_{j}}}+ \color{red}{\frac{1}{{{n}^{2}}}\sum\limits_{j=1}^{n}{{{X}_{j}}}\sum\limits_{k=1}^{n}{{{Y}_{k}}}} \right)} \\ & =\sum\limits_{i=1}^{n}{{{X}_{i}}{{Y}_{i}}}-\frac{1}{n}\sum\limits_{i=1}^{n}{\left( {{X}_{i}}\sum\limits_{k=1}^{n}{{{Y}_{k}}} \right)}-\frac{1}{n}\sum\limits_{i=1}^{n}{\left( {{Y}_{i}}\sum\limits_{j=1}^{n}{{{X}_{j}}} \right)}+ \color{red}{\frac{1}{{{n}^{2}}}\sum\limits_{i=1}^{n}{\left( \sum\limits_{j=1}^{n}{{{X}_{j}}}\sum\limits_{k=1}^{n}{{{Y}_{k}}} \right)}} \\ & =\sum\limits_{i=1}^{n}{{{X}_{i}}{{Y}_{i}}}-\frac{1}{n}\sum\limits_{i=1}^{n}{{{X}_{i}}}\sum\limits_{k=1}^{n}{{{Y}_{k}}}-\frac{1}{n}\sum\limits_{j=1}^{n}{{{X}_{j}}}\sum\limits_{i=1}^{n}{{{Y}_{i}}}+\frac{1}{n}\sum\limits_{j=1}^{n}{{{X}_{j}}}\sum\limits_{k=1}^{n}{{{Y}_{k}}} \\ & \text{=}\sum\limits_{i=1}^{n}{{{X}_{i}}{{Y}_{i}}}-\frac{1}{n}\sum\limits_{i=1}^{n}{{{X}_{i}}}\sum\limits_{k=1}^{n}{{{Y}_{k}}} \\ \end{aligned}
i=1∑n(XiYi−XiYˉ−XˉYi+XˉYˉ)=i=1∑n(XiYi−n1Xik=1∑nYk−n1Yij=1∑nXj+n21j=1∑nXjk=1∑nYk)=i=1∑nXiYi−n1i=1∑n(Xik=1∑nYk)−n1i=1∑n(Yij=1∑nXj)+n21i=1∑n(j=1∑nXjk=1∑nYk)=i=1∑nXiYi−n1i=1∑nXik=1∑nYk−n1j=1∑nXji=1∑nYi+n1j=1∑nXjk=1∑nYk=i=1∑nXiYi−n1i=1∑nXik=1∑nYk
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\begin{aligned} & \sqrt{\sum\limits_{i=1}^{n}{(X_{i}^{2}+{{{\bar{X}}}^{2}}-2{{X}_{i}}\bar{X})}\centerdot \sum\limits_{i=1}^{n}{(Y_{i}^{2}+{{{\bar{Y}}}^{2}}-2{{Y}_{i}}\bar{Y})}} \\ & \text{=}\sqrt{\left( \sum\limits_{i=1}^{n}{X_{i}^{2}}+\sum\limits_{i=1}^{n}{{{{\bar{X}}}^{2}}}-2\sum\limits_{i=1}^{n}{{{X}_{i}}\bar{X}} \right)\centerdot \left( \sum\limits_{i=1}^{n}{Y_{i}^{2}}+\sum\limits_{i=1}^{n}{{{{\bar{Y}}}^{2}}}-2\sum\limits_{i=1}^{n}{{{Y}_{i}}\bar{Y}} \right)} \\ & \text{=}\sqrt{\left( \sum\limits_{i=1}^{n}{X_{i}^{2}}+n{{{\bar{X}}}^{2}}-2\bar{X}\sum\limits_{i=1}^{n}{{{X}_{i}}} \right)\centerdot \left( \sum\limits_{i=1}^{n}{Y_{i}^{2}}+n{{{\bar{Y}}}^{2}}-2\bar{Y}\sum\limits_{i=1}^{n}{{{Y}_{i}}} \right)} \\ & =\sqrt{\left( \sum\limits_{i=1}^{n}{X_{i}^{2}}+\frac{1}{n}{{\left( \sum\limits_{i=1}^{n}{{{X}_{i}}} \right)}^{2}}-\frac{2}{n}{{\left( \sum\limits_{i=1}^{n}{{{X}_{i}}} \right)}^{2}} \right)\centerdot \left( \sum\limits_{i=1}^{n}{Y_{i}^{2}}+\frac{1}{n}{{\left( \sum\limits_{i=1}^{n}{{{Y}_{i}}} \right)}^{2}}-\frac{2}{n}{{\left( \sum\limits_{i=1}^{n}{{{Y}_{i}}} \right)}^{2}} \right)} \\ & =\sqrt{\sum\limits_{i=1}^{n}{X_{i}^{2}}-\frac{1}{n}{{\left( \sum\limits_{i=1}^{n}{{{X}_{i}}} \right)}^{2}}}\centerdot \sqrt{\sum\limits_{i=1}^{n}{Y_{i}^{2}}-\frac{1}{n}{{\left( \sum\limits_{i=1}^{n}{{{Y}_{i}}} \right)}^{2}}} \\ \end{aligned}
i=1∑n(Xi2+Xˉ2−2XiXˉ)⋅i=1∑n(Yi2+Yˉ2−2YiYˉ)=(i=1∑nXi2+i=1∑nXˉ2−2i=1∑nXiXˉ)⋅(i=1∑nYi2+i=1∑nYˉ2−2i=1∑nYiYˉ)=(i=1∑nXi2+nXˉ2−2Xˉi=1∑nXi)⋅(i=1∑nYi2+nYˉ2−2Yˉi=1∑nYi)=⎝⎛i=1∑nXi2+n1(i=1∑nXi)2−n2(i=1∑nXi)2⎠⎞⋅⎝⎛i=1∑nYi2+n1(i=1∑nYi)2−n2(i=1∑nYi)2⎠⎞=i=1∑nXi2−n1(i=1∑nXi)2⋅i=1∑nYi2−n1(i=1∑nYi)2
1.2 数据标准化
①数据中心化(平移变换)
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x_{ij}^{*}={{x}_{ij}}-{{\bar{x}}_{j}}\ \ \ (i=1,2,\cdots ,n;j=1,2,\cdots ,p)
xij∗=xij−xˉj (i=1,2,⋯,n;j=1,2,⋯,p)
该变化可以使新坐标的原点与样本点集合的重心重合,而这样的变换既不会改变样本点间的相互位置,也不会改变变量间的相关性,但变换后,却常常有许多技术上的便利。
变量
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{{\bar{x}}_{j}}=\frac{1}{n}\sum\limits_{i=1}^{n}{{{x}_{ij}}}=0
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xj方差
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s_{j}^{2}=Var({{x}_{j}})=\frac{1}{n}\sum\limits_{i=1}^{n}{{{({{x}_{ij}}-{{{\bar{x}}}_{j}})}^{2}}}=\frac{1}{n}\sum\limits_{i=1}^{n}{x_{ij}^{2}}=\frac{1}{n}x_{j}^{T}{{x}_{j}}=\frac{1}{n}{{\left\| {{x}_{j}} \right\|}^{2}}
sj2=Var(xj)=n1i=1∑n(xij−xˉj)2=n1i=1∑nxij2=n1xjTxj=n1∥xj∥2
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{{s}_{jk}}=Cov({{x}_{j}},{{x}_{k}})=\frac{1}{n}\sum\limits_{i=1}^{n}{({{x}_{ij}}-{{{\bar{x}}}_{j}})({{x}_{ik}}-{{{\bar{x}}}_{k}})}=\frac{1}{n}\sum\limits_{i=1}^{n}{{{x}_{ij}}{{x}_{ik}}}=\frac{1}{n}<{{x}_{j}},{{x}_{k}}>=\frac{1}{n}x_{j}^{T}{{x}_{k}}
sjk=Cov(xj,xk)=n1i=1∑n(xij−xˉj)(xik−xˉk)=n1i=1∑nxijxik=n1<xj,xk>=n1xjTxk
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{{r}_{jk}}=r({{x}_{j}},{{x}_{k}})=\frac{{{s}_{jk}}}{{{s}_{j}}{{s}_{k}}}=\frac{Cov({{x}_{j}},{{x}_{k}})}{\sqrt{Var({{x}_{j}})}\sqrt{Var({{x}_{k}})}}=\frac{\frac{1}{n}<{{x}_{j}},{{x}_{k}}>}{\frac{1}{\sqrt{n}}\left\| {{x}_{j}} \right\|\cdot \frac{1}{\sqrt{n}}\left\| {{x}_{k}} \right\|}=\frac{<{{x}_{j}},{{x}_{k}}>}{\left\| {{x}_{j}} \right\|\cdot \left\| {{x}_{k}} \right\|}
rjk=r(xj,xk)=sjsksjk=Var(xj)Var(xk)Cov(xj,xk)=n1∥xj∥⋅n1∥xk∥n1<xj,xk>=∥xj∥⋅∥xk∥<xj,xk>
这时,2个变量的相关系数恰好等于它们的余弦值。当
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{{\theta }_{jk}}={{90}^{\circ }};当{{r}_{jk}}=1,\cos {{\theta }_{jk}}=1\Rightarrow {{\theta }_{jk}}={{0}^{\circ }}
θjk=90∘;当rjk=1,cosθjk=1⇒θjk=0∘
②数据压缩化(无量纲化)
如果各变量的测量单位一致,可以采用欧氏距离测定样本空间中点
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d({{e}_{j}},{{e}_{k}})={{\left\| {{e}_{j}}-{{e}_{k}} \right\|}^{2}}=\sum\limits_{i=1}^{p}{{{({{x}_{ij}}-{{x}_{ik}})}^{2}}}
d(ej,ek)=∥ej−ek∥2=i=1∑p(xij−xik)2,然后实际问题中,不同变量测量单位不一致,于是采用压缩化,消去每个变量的方差均让他变成1即:
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x_{ij}^{*}=\frac{{{x}_{ij}}}{{{s}_{j}}}\ \ (i=1,2,\cdots ,n;j=1,2,\cdots ,p)
xij∗=sjxij (i=1,2,⋯,n;j=1,2,⋯,p)
还有其他消去量纲的方法:
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x_{ij}^{*}=\frac{{{x}_{ij}}}{\underset{i}{\mathop{\max }}\,\{{{x}_{ij}}\}},x_{ij}^{*}=\frac{{{x}_{ij}}}{\underset{i}{\mathop{\min }}\,\{{{x}_{ij}}\}},x_{ij}^{*}=\frac{{{x}_{ij}}}{{{{\bar{x}}}_{j}}},x_{ij}^{*}=\frac{{{x}_{ij}}}{R}\ \ (R=\underset{i}{\mathop{\max }}\,\{{{x}_{ij}}\}-\underset{i}{\mathop{\min }}\,\{{{x}_{ij}}\})
xij∗=imax{xij}xij,xij∗=imin{xij}xij,xij∗=xˉjxij,xij∗=Rxij (R=imax{xij}−imin{xij})
③数据中心化+压缩化=标准化
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x_{ij}^{*}=\frac{{{x}_{ij}}-{{{\bar{x}}}_{j}}}{{{s}_{j}}}\ \ \ (i=1,2,\cdots ,n;j=1,2,\cdots ,p)
xij∗=sjxij−xˉj (i=1,2,⋯,n;j=1,2,⋯,p)
记新样本矩
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{{X}^{*}}={{(x_{ij}^{*})}_{n\times p}}=(x_{1}^{*},x_{2}^{*},\cdots ,x_{p}^{*})
X∗=(xij∗)n×p=(x1∗,x2∗,⋯,xp∗),【这里
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\bar{x}_{j}^{*}=\frac{1}{n}\sum\limits_{i=1}^{n}{x_{ij}^{*}}=\frac{1}{n}\sum\limits_{i=1}^{n}{\frac{{{x}_{ij}}-{{{\bar{x}}}_{j}}}{{{s}_{j}}}}=\frac{1}{n\times {{s}_{j}}}\sum\limits_{i=1}^{n}{({{x}_{ij}}-{{{\bar{x}}}_{j}})}=0
xˉj∗=n1i=1∑nxij∗=n1i=1∑nsjxij−xˉj=n×sj1i=1∑n(xij−xˉj)=0
变量
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\begin{aligned} & Var(x_{j}^{*})=\frac{1}{n}\sum\limits_{i=1}^{n}{{{(x_{ij}^{*}-\bar{x}_{j}^{*})}^{2}}}=\frac{1}{n}\sum\limits_{i=1}^{n}{{{(x_{ij}^{*})}^{2}}}=\frac{1}{n}{{(x_{j}^{*})}^{T}}\cdot x_{j}^{*}=\frac{1}{n}{{\left\| x_{j}^{*} \right\|}^{2}} \\ & \ \ \ \ \ \ \ \ \ \ \ =\frac{1}{n}\sum\limits_{i=1}^{n}{{{(\frac{{{x}_{ij}}-{{{\bar{x}}}_{j}}}{{{s}_{j}}})}^{2}}}=\frac{1}{s_{j}^{2}}\times \frac{1}{n}\sum\limits_{i=1}^{n}{{{({{x}_{ij}}-{{{\bar{x}}}_{j}})}^{2}}}\ =\frac{s_{j}^{2}}{s_{j}^{2}}=1 \\ \end{aligned}
Var(xj∗)=n1i=1∑n(xij∗−xˉj∗)2=n1i=1∑n(xij∗)2=n1(xj∗)T⋅xj∗=n1∥∥xj∗∥∥2 =n1i=1∑n(sjxij−xˉj)2=sj21×n1i=1∑n(xij−xˉj)2 =sj2sj2=1
新的所有变量方差为1
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Cov(x_{_{j}}^{*},x_{_{k}}^{*})={{s}_{jk}}=\frac{1}{n}\sum\limits_{i=1}^{n}{(x_{_{ij}}^{*}-\bar{x}_{_{j}}^{*})(x_{_{ik}}^{*}-\bar{x}_{_{k}}^{*})}=\frac{1}{n}\sum\limits_{i=1}^{n}{x_{_{ij}}^{*}x_{_{ik}}^{*}}=\frac{1}{n}<x_{_{j}}^{*},x_{_{k}}^{*}>=\frac{1}{n}{{(x_{j}^{*})}^{T}}x_{_{k}}^{*}
Cov(xj∗,xk∗)=sjk=n1i=1∑n(xij∗−xˉj∗)(xik∗−xˉk∗)=n1i=1∑nxij∗xik∗=n1<xj∗,xk∗>=n1(xj∗)Txk∗
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{{r}_{jk}}=r(x_{_{j}}^{*},x_{_{k}}^{*})=\frac{s_{_{jk}}^{*}}{s_{_{j}}^{*}s_{_{k}}^{*}}=\frac{Cov(x_{_{j}}^{*},x_{_{k}}^{*})}{\sqrt{Var(x_{_{j}}^{*})}\sqrt{Var(x_{_{j}}^{*})}}=\frac{\frac{1}{n}<x_{_{j}}^{*},x_{_{k}}^{*}>}{1\cdot 1}=Cov(x_{_{j}}^{*},x_{_{k}}^{*})
rjk=r(xj∗,xk∗)=sj∗sk∗sjk∗=Var(xj∗)Var(xj∗)Cov(xj∗,xk∗)=1⋅1n1<xj∗,xk∗>=Cov(xj∗,xk∗)
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\begin{aligned} & r_{_{jk}}^{*}=r(x_{_{j}}^{*},x_{_{k}}^{*})=\frac{s_{_{jk}}^{*}}{s_{_{j}}^{*}s_{_{k}}^{*}}=\frac{Cov(x_{_{j}}^{*},x_{_{k}}^{*})}{\sqrt{Var(x_{_{j}}^{*})}\sqrt{Var(x_{_{j}}^{*})}}=\frac{\frac{1}{n}<x_{_{j}}^{*},x_{_{k}}^{*}>}{1\cdot 1} \\ & \ \ \ \ =Cov(x_{_{j}}^{*},x_{_{k}}^{*}) \\ & \ \ \ \ =\frac{1}{n}\sum\limits_{i=1}^{n}{(x_{_{ij}}^{*}-\bar{x}_{_{j}}^{*})(x_{_{ik}}^{*}-\bar{x}_{_{k}}^{*})}=\frac{1}{n}\sum\limits_{i=1}^{n}{x_{_{ij}}^{*}x_{_{ik}}^{*}} \\ & \ \ \ \ =\frac{1}{n}\sum\limits_{i=1}^{n}{(\frac{{{x}_{ij}}-{{{\bar{x}}}_{j}}}{{{s}_{j}}})(\frac{{{x}_{ik}}-{{{\bar{x}}}_{k}}}{{{s}_{k}}})=\frac{1}{n}\sum\limits_{i=1}^{n}{\frac{({{x}_{ij}}-{{{\bar{x}}}_{j}})({{x}_{ik}}-{{{\bar{x}}}_{k}})}{{{s}_{j}}{{s}_{k}}}}} \\ & \ \ \ \ =\frac{Cov({{x}_{j}},{{x}_{k}})}{{{s}_{j}}{{s}_{k}}}=r({{x}_{j}},{{x}_{k}})={{r}_{jk}} \\ \end{aligned}
rjk∗=r(xj∗,xk∗)=sj∗sk∗sjk∗=Var(xj∗)Var(xj∗)Cov(xj∗,xk∗)=1⋅1n1<xj∗,xk∗> =Cov(xj∗,xk∗) =n1i=1∑n(xij∗−xˉj∗)(xik∗−xˉk∗)=n1i=1∑nxij∗xik∗ =n1i=1∑n(sjxij−xˉj)(skxik−xˉk)=n1i=1∑nsjsk(xij−xˉj)(xik−xˉk) =sjskCov(xj,xk)=r(xj,xk)=rjk
综上,有
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{{s}_{jk}}=Cov(x_{_{j}}^{*},x_{_{k}}^{*})=r_{_{jk}}^{*}=r(x_{_{j}}^{*},x_{_{k}}^{*})=r({{x}_{j}},{{x}_{k}})={{r}_{jk}}
sjk=Cov(xj∗,xk∗)=rjk∗=r(xj∗,xk∗)=r(xj,xk)=rjk
当
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④反标准化(反归一化)
我们假设将样本数据
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Z=(X,Y)经过标准化
后通过偏最小二乘法得到了回归方程,并且为了推导方便,我们假设我们只有2个因变量,16个自变量:
【** 下面是标准差,不是方差**】
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\left\{ \begin{aligned} & y_{1}^{*}={{X}^{\text{*}}}{{B}_{1}}={{b}_{11}}x_{1}^{*}+{{b}_{12}}x_{2}^{*}+\cdots +{{b}_{1p}}x_{p}^{*} \\ & y_{2}^{*}={{X}^{\text{*}}}{{B}_{2}}={{b}_{21}}x_{1}^{*}+{{b}_{22}}x_{2}^{*}+\cdots +{{b}_{2p}}x_{p}^{*} \\ \end{aligned} \right.
{y1∗=X*B1=b11x1∗+b12x2∗+⋯+b1pxp∗y2∗=X*B2=b21x1∗+b22x2∗+⋯+b2pxp∗
而
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y_{1}^{*}=\frac{y-{{{\bar{y}}}_{1}}}{\operatorname{std}({{y}_{1}})} \\ x_{1}^{*}=\frac{x-{{{\bar{x}}}_{1}}}{\operatorname{std}({{x}_{1}})}
y1∗=std(y1)y−yˉ1x1∗=std(x1)x−xˉ1
我们入上式则有:
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\left\{ \begin{aligned} & \frac{{{y}_{1}}-{{{\bar{y}}}_{1}}}{\operatorname{std}({{y}_{1}})}={{b}_{11}}\frac{{{x}_{1}}-{{{\bar{x}}}_{1}}}{\operatorname{std}({{x}_{1}})}+{{b}_{12}}\frac{{{x}_{2}}-{{{\bar{x}}}_{2}}}{\operatorname{std}({{x}_{2}})}+\cdots +{{b}_{1p}}\frac{x-{{{\bar{x}}}_{p}}}{\operatorname{std}({{x}_{p}})} \\ & \frac{{{y}_{2}}-{{{\bar{y}}}_{2}}}{\operatorname{std}({{y}_{2}})}={{b}_{21}}\frac{{{x}_{1}}-{{{\bar{x}}}_{1}}}{\operatorname{std}({{x}_{1}})}+{{b}_{22}}\frac{{{x}_{2}}-{{{\bar{x}}}_{2}}}{\operatorname{std}({{x}_{2}})}+\cdots +{{b}_{2p}}\frac{x-{{{\bar{x}}}_{p}}}{\operatorname{std}({{x}_{p}})} \\ \end{aligned} \right.
⎩⎪⎪⎨⎪⎪⎧std(y1)y1−yˉ1=b11std(x1)x1−xˉ1+b12std(x2)x2−xˉ2+⋯+b1pstd(xp)x−xˉpstd(y2)y2−yˉ2=b21std(x1)x1−xˉ1+b22std(x2)x2−xˉ2+⋯+b2pstd(xp)x−xˉp
将上式左右两边进行拓展,可得到原始数据的回归方程:
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\left\{ \begin{aligned} & {{y}_{1}}=\frac{{{b}_{11}}\operatorname{std}({{y}_{1}})}{\operatorname{std}({{x}_{1}})}{{x}_{1}}+\frac{{{b}_{12}}\operatorname{std}({{y}_{1}})}{\operatorname{std}({{x}_{2}})}{{x}_{2}}+\cdots +\frac{{{b}_{1p}}\operatorname{std}({{y}_{1}})}{\operatorname{std}({{x}_{p}})}{{x}_{p}}+{{{\bar{y}}}_{1}}-\operatorname{std}({{y}_{1}})\left( \frac{{{b}_{11}}{{{\bar{x}}}_{1}}}{\operatorname{std}({{x}_{1}})}+\frac{{{b}_{12}}{{{\bar{x}}}_{2}}}{\operatorname{std}({{x}_{2}})}+\cdots +\frac{{{b}_{1p}}{{{\bar{x}}}_{p}}}{\operatorname{std}({{x}_{p}})} \right) \\ & {{y}_{2}}=\frac{{{b}_{21}}\operatorname{std}({{y}_{2}})}{\operatorname{std}({{x}_{1}})}{{x}_{1}}+\frac{{{b}_{22}}\operatorname{std}({{y}_{2}})}{\operatorname{std}({{x}_{2}})}{{x}_{2}}+\cdots +\frac{{{b}_{2p}}\operatorname{std}({{y}_{2}})}{\operatorname{std}({{x}_{p}})}{{x}_{p}}+{{{\bar{y}}}_{2}}-\operatorname{std}({{y}_{2}})\left( \frac{{{b}_{21}}{{{\bar{x}}}_{1}}}{\operatorname{std}({{x}_{1}})}+\frac{{{b}_{22}}{{{\bar{x}}}_{2}}}{\operatorname{std}({{x}_{2}})}+\cdots +\frac{{{b}_{2p}}{{{\bar{x}}}_{p}}}{\operatorname{std}({{x}_{p}})} \right) \\ \end{aligned} \right.
⎩⎪⎪⎪⎨⎪⎪⎪⎧y1=std(x1)b11std(y1)x1+std(x2)b12std(y1)x2+⋯+std(xp)b1pstd(y1)xp+yˉ1−std(y1)(std(x1)b11xˉ1+std(x2)b12xˉ2+⋯+std(xp)b1pxˉp)y2=std(x1)b21std(y2)x1+std(x2)b22std(y2)x2+⋯+std(xp)b2pstd(y2)xp+yˉ2−std(y2)(std(x1)b21xˉ1+std(x2)b22xˉ2+⋯+std(xp)b2pxˉp)
等价于
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\left\{ \begin{aligned} & {{y}_{1}}=\operatorname{std}({{y}_{1}})\left( \begin{matrix} {{{b}_{11}}}/{\operatorname{std}({{x}_{1}})}\; \\ {{{b}_{12}}}/{\operatorname{std}({{x}_{2}})}\; \\ \vdots \\ {{{b}_{1p}}}/{\operatorname{std}({{x}_{p}})}\; \\ \end{matrix} \right)\left( \begin{matrix} {{x}_{1}} & {{x}_{2}} & \cdots & {{x}_{p}} \\ \end{matrix} \right)+{{{\bar{y}}}_{1}}-\operatorname{std}({{y}_{1}})\left( \frac{{{b}_{11}}{{{\bar{x}}}_{1}}}{\operatorname{std}({{x}_{1}})}+\frac{{{b}_{12}}{{{\bar{x}}}_{2}}}{\operatorname{std}({{x}_{2}})}+\cdots +\frac{{{b}_{1p}}{{{\bar{x}}}_{p}}}{\operatorname{std}({{x}_{p}})} \right) \\ & {{y}_{2}}=\operatorname{std}({{y}_{2}})\left( \begin{matrix} {{{b}_{21}}}/{\operatorname{std}({{x}_{1}})}\; \\ {{{b}_{22}}}/{\operatorname{std}({{x}_{2}})}\; \\ \vdots \\ {{{b}_{2p}}}/{\operatorname{std}({{x}_{p}})}\; \\ \end{matrix} \right)\left( \begin{matrix} {{x}_{1}} & {{x}_{2}} & \cdots & {{x}_{p}} \\ \end{matrix} \right)+{{{\bar{y}}}_{2}}-\operatorname{std}({{y}_{2}})\left( \frac{{{b}_{21}}{{{\bar{x}}}_{1}}}{\operatorname{std}({{x}_{1}})}+\frac{{{b}_{22}}{{{\bar{x}}}_{2}}}{\operatorname{std}({{x}_{2}})}+\cdots +\frac{{{b}_{2p}}{{{\bar{x}}}_{p}}}{\operatorname{std}({{x}_{p}})} \right) \\ \end{aligned} \right.
⎩⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎨⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎧y1=std(y1)⎝⎜⎜⎜⎛b11/std(x1)b12/std(x2)⋮b1p/std(xp)⎠⎟⎟⎟⎞(x1x2⋯xp)+yˉ1−std(y1)(std(x1)b11xˉ1+std(x2)b12xˉ2+⋯+std(xp)b1pxˉp)y2=std(y2)⎝⎜⎜⎜⎛b21/std(x1)b22/std(x2)⋮b2p/std(xp)⎠⎟⎟⎟⎞(x1x2⋯xp)+yˉ2−std(y2)(std(x1)b21xˉ1+std(x2)b22xˉ2+⋯+std(xp)b2pxˉp)
这样我们就知道怎么求现在的系数了。
其中截距为
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\left\{ \begin{aligned} & {{b}_{1}}={{{\bar{y}}}_{1}}-\operatorname{std}({{y}_{1}})\left( \frac{{{{\bar{x}}}_{1}}}{\operatorname{std}({{x}_{1}})}{{b}_{11}}+\frac{{{{\bar{x}}}_{2}}}{\operatorname{std}({{x}_{2}})}{{b}_{12}}+\cdots +\frac{{{{\bar{x}}}_{p}}}{\operatorname{std}({{x}_{p}})}{{b}_{1p}} \right) \\ & {{b}_{2}}={{{\bar{y}}}_{2}}-\operatorname{std}({{y}_{2}})\left( \frac{{{{\bar{x}}}_{1}}}{\operatorname{std}({{x}_{1}})}{{b}_{21}}+\frac{{{{\bar{x}}}_{2}}}{\operatorname{std}({{x}_{2}})}{{b}_{22}}+\cdots +\frac{{{{\bar{x}}}_{p}}}{\operatorname{std}({{x}_{p}})}{{b}_{2p}} \right) \\ \end{aligned} \right.
⎩⎪⎪⎪⎨⎪⎪⎪⎧b1=yˉ1−std(y1)(std(x1)xˉ1b11+std(x2)xˉ2b12+⋯+std(xp)xˉpb1p)b2=yˉ2−std(y2)(std(x1)xˉ1b21+std(x2)xˉ2b22+⋯+std(xp)xˉpb2p)等价于
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{ b 1 = y ˉ 1 − std ( y 1 ) ( x ˉ 1 std ( x 1 ) x ˉ 2 std ( x 2 ) ⋯ x ˉ p std ( x p ) ) ( b 11 b 12 ⋮ b 1 p ) b 2 = y ˉ 2 − std ( y 2 ) ( x ˉ 1 std ( x 1 ) x ˉ 2 std ( x 2 ) ⋯ x ˉ p std ( x p ) ) ( b 21 b 22 ⋮ b 2 p ) \left\{ \begin{aligned} & {{b}_{1}}={{{\bar{y}}}_{1}}-\operatorname{std}({{y}_{1}})\left( \frac{{{{\bar{x}}}_{1}}}{\operatorname{std}({{x}_{1}})}\ \frac{{{{\bar{x}}}_{2}}}{\operatorname{std}({{x}_{2}})}\ \cdots \ \frac{{{{\bar{x}}}_{p}}}{\operatorname{std}({{x}_{p}})} \right)\left( \begin{matrix} {{b}_{11}} \\ {{b}_{12}} \\ \vdots \\ {{b}_{1p}} \\ \end{matrix} \right) \\ & {{b}_{2}}={{{\bar{y}}}_{2}}-\operatorname{std}({{y}_{2}})\left( \frac{{{{\bar{x}}}_{1}}}{\operatorname{std}({{x}_{1}})}\ \frac{{{{\bar{x}}}_{2}}}{\operatorname{std}({{x}_{2}})}\ \cdots \ \frac{{{{\bar{x}}}_{p}}}{\operatorname{std}({{x}_{p}})} \right)\left( \begin{matrix} {{b}_{21}} \\ {{b}_{22}} \\ \vdots \\ {{b}_{2p}} \\ \end{matrix} \right) \\ \end{aligned} \right. ⎩⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎨⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎪⎧b1=yˉ1−std(y1)(std(x1)xˉ1 std(x2)xˉ2 ⋯ std(xp)xˉp)⎝⎜⎜⎜⎛b11b12⋮b1p⎠⎟⎟⎟⎞b2=yˉ2−std(y2)(std(x1)xˉ1 std(x2)xˉ2 ⋯ std(xp)xˉp)⎝⎜⎜⎜⎛b21b22⋮b2p⎠⎟⎟⎟⎞
Reference
王惠文.偏最小二乘方法原理及其应用
郭建校. 改进的高维非线性PLS回归方法及应用研究[D]. 天津大学, 2010.