用于近红外光谱分析的化学计量学方法的研究和应用进展_褚小立.pdfVIP

36 ( FENXIHUAXUE) 5 2008 5 Ch inese Journal of Analytical Chem istry 702 709 评述与进展 * 褚小立 许育鹏 陆婉珍 (, 100083) , , ( ) , 48 , , , , , , , 1 , ( N IR), , [ 1 3] , , (MEMS) , , , (MLR)(PLS)(ANN) , , () , 2 [ 4] ( SVM ) , , M ercer( kernel function), , , SVM, , , , ( KPCA)( KPCR) ( KPLS) Fisher ( KFD)(K ICA), [ 5, 6] 2. 1 , , (, ), x x , , K ( ) i j ( No. 104118) * Em ail: cx lyuli@ sina. com. cn 5 : 703 K (x , x ) = (x ), (x ) , (x ), (x ) (x ) (x )() i j i j i j i j , , K ( ), , S, , , , , , , 2. 2 KPLS [ 7] Rosipal PLS KPLSX Y, f: ( 1)X (M N, M , N )K (M M )( 2) K : 1 T 1 T K= I - l l K I - l l M M , I , lM 1( 3) u, u Y( 4) t =Ku, t= t/ t , T t X ( 5) c = Y t, c Y ( 6) u = Yc, u = u / u ( 7) ( 3) ( 6), T T T ( 8)K= ( I- tt )K(I - tt ), Y = Y - tt Y, ( 4)f u t ( 9) T - 1 T Y^ =KU ( T KU) T Y, T = [ t , t , , t ], U= [ u , u , , u ] 1 2 f 1 2 f X test (Q N, Q , N ), K test, K test: