Mercurial > repos > jcb-mpl > eics_synchronization
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 @@ + 220.05036 220.09735 220.16655 220.17736 221.08426 221.11706 221.15316 221.18958 222.01805 222.15625 223.06326 223.09616 223.1329 223.1688 224.09953 224.2003 225.0425 225.09084 225.10922 225.11282 225.14824 226.21618 227.02179 227.1249 227.16378 227.20025 228.06843 228.10461 229.00093 229.08571 229.122 229.14032 229.14351 229.21591 230.08427 230.17482 230.2191 231.11592 231.13774 232.09642 232.11882 233.11677 233.15329 233.18972 235.13282 235.16894 235.20536 236.07144 236.1686 236.17169 236.20861 237.07452 237.14867 237.18441 237.22085 238.01307 238.06691 238.10803 238.18021 239.02086 239.08876 239.16395 241.17958 241.21598 242.11492 243.11904 243.23148 245.07806 247.09367 247.13265 247.20534 248.13609 249.14838 249.18472 251.16393 251.18504 251.20031 252.04517 252.15912 253.14341 253.17941 255.15831 255.20635 255.23159 257.24726 258.08878 259.15367 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