changeset 0:b2d949399888 draft

Uploaded
author jcb-mpl
date Tue, 27 Apr 2021 14:20:13 +0000
parents
children 807674410cf6
files 2018_07_mz_synchronized.xml src/mz_4_extract_final_mz_v3.sci src/mz_8_merge_list_x_tr_mz4.sci test-data/EICs-individual-1_k3mean.tab test-data/EICs-individual-2_k3mean.tab test-data/EICs-individual-3_k3mean.tab test-data/EICs-synchronized.mat
diffstat 7 files changed, 372 insertions(+), 0 deletions(-) [+]
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/2018_07_mz_synchronized.xml	Tue Apr 27 14:20:13 2021 +0000
@@ -0,0 +1,139 @@
+<tool id="2021_05_eics_synchronized" name="EICs-individual -> EICs-synchronized" version="0.0.1">
+
+  <description>  for a series of close mass spectra, e.g. repetitions  </description>
+  
+  
+  <requirements>
+      <requirement type="package" version="6.0.2">scilab</requirement>
+  </requirements>
+  
+  
+  <stdio>
+      <exit_code range="1:" level="fatal" />
+  </stdio>
+  
+  
+  <command> 
+   <![CDATA[ 
+    if [ -d $__root_dir__/packages/scilab-6.1.0 ]; then $__root_dir__/packages/scilab-6.1.0/bin/scilab-cli -nb -quit -f $* < ${script_file}; else scilab-cli -nb -quit -f $* < ${script_file}; fi 
+    ]]>
+  </command>
+  
+  
+  <configfiles>
+    <configfile name="script_file">
+      <![CDATA[ exec("$__tool_directory__/src/mz_4_extract_final_mz_v3.sci",-1); ...
+      lasterror(); ...
+      col=list(); ...
+      #for $i, $s in enumerate( $series )
+        x_tr_mz3=glx_tab2div("${s.Xdata.file_name}"); ...
+        ... //  load("${s.Xdata.file_name}"); ...  22avril21
+        x${i}=x_tr_mz3; ...
+        col(${i}+1)=x${i}; ...
+      #end for
+      ...
+      [list_eic4_files,mz4_stats]=mz_4_extract_final_mz_v3(col,${delta_mz}); ...
+      save("${list_eic4_files}",'list_eic4_files'); ...
+      save("${mz4_stats}",'mz4_stats'); ...
+      if ~isempty(lasterror(%f)) then ...
+        write(0,lasterror()); ...
+      end; ]]> 
+    </configfile>
+  </configfiles>
+
+
+  <inputs>
+    <repeat    name="series"    title="dataset" min="2">
+        <param name="Xdata"     format="tabular"    type="data"  label="Input file"  help="EICs-individual files"/>
+    </repeat>
+    <param     name="delta_mz"  value="0.0024"  type="float" label="Threshold for m/z"  />
+  </inputs>
+
+
+  <outputs>
+    <data name="list_eic4_files" format="mat"   label="EICs-synchronized"/>
+    <data name="mz4_stats"       format="mat"   label="stats on EIC-shared"/>
+  </outputs>
+
+
+  <tests>
+
+     <test>
+       <param name="Xdata" value="EICs-individual-1_k3mean.tab"/>
+       <param name="Xdata" value="EICs-individual-2_k3mean.tab"/>
+       <param name="Xdata" value="EICs-individual-3_k3mean.tab"/>
+       <param name="delta_mz"     value="0.0024"/>
+       <output name="list_eic4_files"   file="EICs-synchronized.mat" compare="sim_size" delta="1000" />
+    </test>
+    
+  </tests>
+
+
+<help>
+
+
+.. class:: infomark
+
+**Author** Jean-Claude Boulet (INRAE)
+
+
+---------------------------------------------------
+
+=================================================
+EXTRACTS THE EICS SHARED BY A SERIES OF EIC FILES
+=================================================
+
+-----------
+Description
+-----------
+
+The EICs shared by a series of EICs-individual are identified. 
+
+Then, each of the initial EiCs-individual is reprocessed as to keep only the EICs shared by all the series.  
+
+The main application is the synchronization of the EICs of repetitions.
+
+
+
+-----------
+Input files
+-----------
+
+At least two EICs-individual
+
+----------
+Parameters
+----------
+
+**Threshold for m/z**
+
+Two m/z values whose difference is larger than this threshold will be considered as different. 
+
+Default value: 0.0024
+
+
+------------
+Output files
+------------
+
+
+**EICs-shared**
+
+The input files with the same EICs. 
+
+A list at the HDF5-scilab .dat format. 
+
+
+
+**stats on EICs-shared**
+
+Some calculations for the following processings. 
+
+</help>
+
+
+<citations>
+
+</citations>
+
+</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/src/mz_4_extract_final_mz_v3.sci	Tue Apr 27 14:20:13 2021 +0000
@@ -0,0 +1,139 @@
+function [list_eic4_files,mz4_stats,mz3]=mz_4_extract_final_mz_v3(list_eic_files,delta_mz)
+
+
+    // list_eic_files: une liste de fichiers 
+    //                 chaque fichier = (TR x mz); variable =  x_tr_mz3 
+    // mz_uncertainty: l'incertitude sur les m/z utilisee pour calculer les matrices d'EICs; typiquement: 0,0024 
+    // mz3_stats: donne les moyennes min et max du même m/z obtenues sur les differents fichiers 
+    //            et calcule l'intervalle pour reconstruire les matrices d'EICs 
+    // -------------------------------------------------------------------------
+    
+    // regrouper tous les m/z dans un seul fichier 
+    // colonne 1 = valeur de m/z 
+    // colonne 2 = code du fichier; 1 à 6 si 6 fichiers 
+    // colonne 3 = n° de ligne dans chaque fichier 
+    
+    // ex de list_eic_files: 
+    //     list_eic_files=[ 'ID1_EICs-raw.mat'; 'ID2_EICs-raw.mat';'ID3_EICs-raw.mat';'AC-ID1_EICs-raw.mat';'AC-ID2_EICs-raw.mat';'AC-ID3_EICs-raw.mat'];
+    
+    if argn(2)<2 then
+        delta_mz=0.0024;
+    end
+
+    n_files=max(size(list_eic_files));
+    
+    mzs=[];   // mzs=compilation de tous les mz
+    
+    for i=1:n_files;
+        x_tr_mz3=list_eic_files(i); 
+ 
+        list_mz=strtod(x_tr_mz3.v);
+        n=size(list_mz,1);  
+        if i==1 then 
+            mzs=[list_mz ones(n,1) [1:n]' ];
+        else
+            mzs=[mzs; [list_mz i*ones(n,1) [1:n]']]; 
+        end
+    end    
+   
+    // tri selon des valeurs croissantes 
+    [nul, index]=gsort(mzs(:,1),'g','i');
+    mzs=mzs(index,:);
+    
+    
+    n=size(mzs,1); 
+    mz2=zeros(n,n_files,2);       // 6 remplace par n_files échantillons   12dec19
+                                  // 2 colonnes: mz et n° de pic
+    
+    // choix de l'incertitude 
+    // delta_mz=0.0024; OK 
+    // delta_mz=0.0012; essayé mais pas concluent: des m/z se trouvent décalés seuls sur une ligne 
+    
+    index=1;
+    for i=1:n-1;
+        if mzs(i+1,1)-mzs(i,1)>delta_mz | (mzs(i+1,1)-mzs(i,1)<= delta_mz & mz2(index,mzs(i+1,2),1)~=0 ) then
+            index=index+1;
+        end
+        mz2(index,mzs(i+1,2),1)=mzs(i+1,1);  
+        mz2(index,mzs(i+1,2),2)=mzs(i+1,3);
+    end                 
+                
+    mz2=mz2(1:index,:,:);     // 10683 m/z  
+    // visuellement: le fichier semble OK 
+    
+    // tri des plus intéressants : 3 dans un groupe au moins 
+
+    // commente le 12dec19  => il faut retrouver dans toutes les répétitions
+    tri=mz2(:,1,1);
+    for k=2:n_files;
+        tri=tri.*mz2(:,k,1);
+    end
+    // tri1=mz2(:,1,1).*mz2(:,2,1).*mz2(:,3,1);
+    // tri2=mz2(:,4,1).*mz2(:,5,1).*mz2(:,6,1);
+    // tri=tri1+tri2;
+
+
+    indice=find(tri >0);
+    mz3.d=mz2(indice,:,:);       // 8589 m/z
+    // visuellement: semble OK
+    
+    // rajout des statistiques
+    n=size(mz3.d,1);
+    mz3_min_max=zeros(n,5);
+    for i=1:n;
+        xtemp=mz3.d(i,1:n_files,1);
+        xtemp=matrix(xtemp,[n_files,1,1]);
+        index=find(xtemp~=0);
+        mztemp=xtemp(index);
+        mean_temp=mean(mztemp);
+
+        n_temp=max(size(mztemp));
+        std_temp=std(mztemp)*sqrt(n_temp/(n_temp-1));
+        mz3_min_max(i,1)=min(xtemp(index));
+        mz3_min_max(i,2)=max(xtemp(index));
+        mz3_min_max(i,3)=mean_temp;
+        mz3_min_max(i,4)=mean_temp - 2*std_temp;
+        mz3_min_max(i,5)=mean_temp + 2*std_temp;
+    end
+    
+    // mise en div:
+    mz3.i=string(mz3_min_max(:,3));
+    mz3.v.v1='file'+string([1:size(mz3.d,2)]');
+    mz3.v.v2=['signal';'column'];
+//pause
+    mz3=div(mz3);
+    
+    mz3_stats.d=mz3_min_max;
+    mz3_stats.i='M'+ string(mz3_min_max(:,3));
+    mz3_stats.v=['mean min';'mean max';'mean mz';'mean -2std';'mean +2std'];
+    mz3_stats=div(mz3_stats);
+   
+ 
+    // --------------------------------------------------------------------------
+    // a ce stade on a :
+    //           mz3 =  une liste de m/z commune et interessante  (8589 x 6 x 2)
+    //           mean +/- 2std = la plage de recherche de ces m/z   (8589 x 5)
+    // il ne reste plus qu'a reconstruire les EICs avec ces plages de m/z 
+    // --------------------------------------------------------------------------
+    
+
+    list_eic4_files=list();
+    
+    for i=1:n_files;
+        
+        no_colonnes=mz3.d(:,i,2);
+        tri=find(no_colonnes~=0);
+        colonnes_gardees=no_colonnes(tri); 
+        
+        x_tr_mz3=list_eic_files(i); 
+        
+        x_tr_mz4=x_tr_mz3(:,colonnes_gardees);    
+        x_tr_mz4.v=mz3_stats.i(tri);
+        x_tr_mz4=div(x_tr_mz4); 
+        
+        list_eic4_files(i)=x_tr_mz4;
+    end
+
+    mz4_stats=mz3_stats;
+
+endfunction
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/src/mz_8_merge_list_x_tr_mz4.sci	Tue Apr 27 14:20:13 2021 +0000
@@ -0,0 +1,43 @@
+function [merged_x_tr_mz4file,pmille_coupe]=mz_8_merge_list_x_tr_mz4(list_eic4_files)
+    
+    //list_x_tr_mz4: une liste de divs x_tr_mz4 => .d =même nbre de m/z et .i=TR , pas le même nombre
+    //mz4_stats: un div => .i = les m/z et .v = 5 variables: mz 1=min 2=max 3=moyen 4=moyen-2ET 5=moyen+2ET
+    
+    
+    // calcul du nbre de TR minimum et maximum
+    n_files=size(list_eic4_files);
+    
+    nbr_tr_min=max(size(list_eic4_files(1).i));
+    nbr_tr_max=nbr_tr_min;
+    
+    for i=2:n_files;
+        nbr_temp=max(size(list_eic4_files(i).i));
+        if nbr_temp < nbr_tr_min then 
+            nbr_tr_min=nbr_temp;
+        end 
+        if nbr_temp > nbr_tr_max then 
+            nbr_tr_max=nbr_temp;
+        end
+    end
+    
+    // somme des répétitions 
+    merged_x_tr_mz4file.v=list_eic4_files(1).v;
+    temp_i=list_eic4_files(1).i;
+    merged_x_tr_mz4file.i=temp_i(1:nbr_tr_min);   // on coupe à n_tr_min
+
+    temp_d=list_eic4_files(1).d;
+    merged_x_tr_mz4file.d=temp_d(1:nbr_tr_min,:);
+    for i=2:n_files;
+        temp_d=list_eic4_files(i).d;
+        merged_x_tr_mz4file.d=merged_x_tr_mz4file.d + temp_d(1:nbr_tr_min,:);
+    end
+    
+    // sortie
+    merged_x_tr_mz4file=div(merged_x_tr_mz4file);
+    
+    
+    pmille_coupe=1000*(nbr_tr_max-nbr_tr_min)/nbr_tr_min;
+    
+  
+    
+endfunction
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/EICs-individual-1_k3mean.tab	Tue Apr 27 14:20:13 2021 +0000
@@ -0,0 +1,17 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/EICs-individual-2_k3mean.tab	Tue Apr 27 14:20:13 2021 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/EICs-individual-3_k3mean.tab	Tue Apr 27 14:20:13 2021 +0000
@@ -0,0 +1,17 @@
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Binary file test-data/EICs-synchronized.mat has changed