simu2data.m

化学计量方面的好助手

function SIMU2DATA

%simulate a 2-way data (matrix)
%chrom is a matrix with peak height,peak position and peak variance of several chromatography peaks
%such as chrom =[1 20 1;1.5 40 0.8;2 70 1.2]
% global X
clear,clc 
%%%parameter of 2_way data%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
h = [0.04 0.12 0.06 0.07 0.05 0.08  0.10 0.12 0.14];%0.08 0.05];
sgm =[  3 8 5 6 5 4 3 5 6];%3 2 ];
% h = [     0.04 0.05 0.06 0.03];
% sgm =[  3 3 3 3 ];


% h1 =[ 1.0000      0.8 0.5 0.5];
% cen1 = [    54  23 45 26];
% sgm1 = [      5.0000  3 4 7];
% h2 =[      0.9000   0.7 0.8 0.7];
% cen2 = [  34  46  12 52];
% sgm2 = [     7.6000 6.8 6 5];
% h3 =[      1.0000 1.0];
% cen3 = [     14 55];
% sgm3 = [      6.0000  2];
%h4=[ 0.5000    0.9000  0.9 ];
%cen4 = [48    59   52];
%sgm4 = [6.20000    7.6000  7];
noise = 0.00500;
% num_w =60;
num_t =100;

%%%%%chromatograpy peaks'postion%%%%%%%%%%%%%%%%%%%% 

%cen=[35    45    55   65   75 ]; 
%cen=[35    50    65   80   95 ];  
cen=[   35 55 23 65 45 52 24 32 75];%53 59] ;  
% cen=[   26 31 38 42] ;  

%cen=[35   60    85    110    135] ;    
%cen=[35    65    95    125    155]  ;     
%cen=[35    68    101   134   165 ] ;   
%cen=[35    69    103   137   171 ]  ;
%cen=[35    72    109    146    183 ] ; 
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
m=size(h,2);
% n=size(h1,2);
% if m~=n
%     errordlg('色谱和光谱对应的组分数（即谱峰数目）必须相等！');return;
% end
% m=size(cen,2);
% n=size(cen1,2);
% if m~=n
%     errordlg('色谱和光谱对应的组分数（即谱峰数目）必须相等！');return;
% end
% m=size(sgm,2);
% n=size(sgm1,2);
% if m~=n
%     errordlg('色谱和光谱对应的组分数（即谱峰数目）必须相等！');return;
% end

%xmax1=round(1.2*max(chrom(:,2)));
%xmax2=round(1.2*max(spec(:,2)));
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%%%simulation programme%%%%%%%%%%%%%%%%%%%%%%%%%%%%
t=1:80;
for i=1:m
    for j=1:num_t
        yij(i,j)=h(i)*exp(-(j-cen(i))^2/(2*sgm(i)^2));
    end
end
purechromy=yij';


% 
% for i=1:n
%    for j=1:num_w
%       x(j,i)=h1(i)*exp(-(j-cen1(i))^2/(2*sgm1(i)^2))+h2(i)*exp(-(j-cen2(i))^2/(2*sgm2(i)^2));%+h3(i)*exp(-(j-cen3(i))^2/(2*sgm3(i)^2));
%    end
% end
% 
% simuspecy=x;
% purespecy=simuspecy;
% y=yij'*simuspecy';%%%a 2_way data without noise%%%
%y=y+max(max(y))*randn([num_t,num_w])*noise;%%%with noise

% plot(y);
% [m,n]=size(simuspecy);
% simuspecy=simuspecy';
% figure(3)
% subplot(2,2,1);
% plot(simuspecy(1,:) );
%  
% subplot(2,2,2);
% plot(simuspecy(2,:) );
%  
% subplot(2,2,3);
% plot(simuspecy(3,:) );
%  
% subplot(2,2,4);
% plot(simuspecy(4,:) );
 

%%%%%%%%%%%%Mass spectrum simulation~%%%%%%%%%%%%%%%%%%%%%%
load('stds2.mat');
X=S;
S=[];
uu=size(X,1);
for i=1:9
    value(i)=ceil(rand*uu);
    S1=X(value(i),:);
    S=[S;S1];
end
S(1,:)*S(2,:)'/(norm(S(1,:),2)*norm(S(2,:),2))

% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
simuspecy=S;
save('simuspecy.mat','simuspecy')
y=yij'*S;
y=y+max(max(y))*randn(100,200)*noise;
figure(3)
plot(y);
% [m,n]=size(S);
figure(2)
subplot(2,1,1);
bar(S(1,:),0.001);
xlabel(int2str(value(1)))
subplot(2,1,2);
bar(S(2,:),0.001);
xlabel(int2str(value(2)))
% subplot(2,2,3);
% bar(S(3,:),0.001);
% xlabel(int2str(value(3)))
% subplot(2,2,4);
% bar(S(4,:),0.001);
% xlabel(int2str(value(4)))
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


  
%%%%%%%%%%%%%%%%save the 2_way data%%%%%%%%%%%%%%%%
X=y;
save('X.mat','X')
 
% save simuspecy.mat
%save ('D:\MATLAB6p5\work\data\X','X','-mat');
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

figure(1)
% plot(sum(yij)','c');
plot(yij(1,:)/norm(yij(1,:),2))
hold on;
plot(yij(2,:)/norm(yij(2,:),2))
 
% plot(yij'/norm(yij',2))
xlabel('time scan point');
ylabel('absorption A');
drawnow;
% figure(1)
% plot(purespecy);
% xlabel('spectral scan point');
% ylabel('absorption A');
% drawnow;

 [U,S,V]=svd(X);
 U=U*S;
 save('U.mat','U')