Mercurial > repos > jcb-mpl > features_extract
changeset 0:c0a2e5e78725 draft
Uploaded
| author | jcb-mpl |
|---|---|
| date | Tue, 27 Apr 2021 14:48:05 +0000 |
| parents | |
| children | 247771a356a7 |
| files | 2018_07_extract_peaks.xml src/mz_6bis_durbin_watson.sci src/mz_8_peakpicking_dw.sci test-data/x4.tab test-data/x4_list.dat |
| diffstat | 5 files changed, 2840 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/2018_07_extract_peaks.xml Tue Apr 27 14:48:05 2021 +0000 @@ -0,0 +1,203 @@ +<tool id="2021_05_extract_features" name="EICs -> Peaks:features" version="0.0.1"> + <description> extracts the peaks (m/z x TR) from the EICs </description> + + <requirements> + <requirement type="package" >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_8_peakpicking_dw.sci",-1); ... + exec("$__tool_directory__/src/mz_6bis_durbin_watson.sci",-1); ... + lasterror(); ... + option=${option}; ... + if option==1 then ... // liste ou fichier .dat + load("${list_eic4_files}"); ... + list_var=who_user(%f); ... + n=size(list_var,1); ... + for i=1:n; + execstr(msprintf("type_tmp=type(%s);",list_var(i))); ... + if type_tmp==15 then ... + execstr(msprintf("x_tr_mz4=%s;",list_var(i))); ... + break;... + end; ... + end; ... + ... + elseif option==2 then ... // tabular + x_tr_mz4=glx_tab2div("${list_eic4_files}"); ... + end; ... + ... + if isdef('x_tr_mz3'); ... + x_tr_mz4=x_tr_mz3; ... + end; ... + ... + if typeof(x_tr_mz4)=="list"; ... + x_tr_mz4_i=x_tr_mz4(${no}); ... + elseif typeof(x_tr_mz4)=="div"; ... + x_tr_mz4_i=x_tr_mz4; ... + end; ... + ... + [peaks_list,peaks_detail]=mz_8_peakpicking_dw(x_tr_mz4_i,[1:$],${plage_tr},${plage_min_tr},${dw_max},${signal_min},0); ... + ... + peaks_list.i='eic n0 '+ peaks_list.i; ... + div2tab(peaks_list,"${peaks_list}"); ... // 20avril21 + ... // save("${peaks_list}",'peaks_list'); ... + save("${peaks_detail}",'peaks_detail'); ... + ... + if ~isempty(lasterror(%f)); ... + write(0,lasterror()); ... + end; ]]> + </configfile> + </configfiles> + + + <inputs> + <param name="list_eic4_files" format="mat,tabular" type="data" label="EICs files" help="a list of several files, or a single matrix EIC matrix (RT x m/z)" /> + <param name="option" value="2" type="integer" min="1" max="2" label="Type of data" help="1= a list from the function: EIVs -> check reference mz; 2= an EIC matrix, e.g. from the function: EICs-synchronized -> EICs-merged" /> + <param name="no" size="5" value="1" type="integer" label="Number" help="if list, from 1 to 5 " /> + <param name="plage_tr" size="5" value="0.3" type="float" label="Maximum range of RT " help="in minutes" /> + <param name="plage_min_tr" size="5" value="0.05" type="float" label="Minimum range of RT " help="in minutes" /> + <param name="dw_max" size="5" value="1" type="float" label="Threshold for Durbin-Watson" help="a value between 0 and 2" /> + <param name="signal_min" size="5" value="100000" type="float" label="Threshold for the signal max" help="peaks with signal max under this value are dropped" /> + + </inputs> + + + <outputs> + <data name="peaks_list" format="tabular" label="Peaks list"/> + <data name="peaks_detail" format="mat" label="Peaks details" /> + </outputs> + + + <tests> + + <test> + <param name="list_eic4_files" value="x4_list.dat"/> + <param name="option" value="1"/> + <param name="no" value="3"/> + <param name="plage_tr" value="0.3"/> + <param name="plage_min_tr" value="0.05"/> + <param name="dw_max" value="1"/> + <param name="signal_min" value="100000"/> + <output name="peaks_list"> + <assert_contents> + <has_text text="0.2020"/> + <has_text text="0.8740"/> + <has_text text="3.2942"/> + </assert_contents> + </output> + </test> + + <test> + <param name="list_eic4_files" value="x4.tab"/> + <param name="option" value="2"/> + <param name="plage_tr" value="0.3"/> + <param name="plage_min_tr" value="0.05"/> + <param name="dw_max" value="1"/> + <param name="signal_min" value="100000"/> + <output name="peaks_list"> + <assert_contents> + <has_text text="0.2020"/> + <has_text text="0.8740"/> + <has_text text="3.2942"/> + </assert_contents> + </output> + </test> + + </tests> + + + <help> + + +**Authors** Jean-Claude Boulet (INRA). + + +--------------------------------------------------- + +========================= +PEAKS:FEATURES EXTRACTION +========================= + +----------- +Description +----------- + +A feature or peak is a signal recorded for a given m/z value and a range of retention times. + +This function extracts the peaks of each EIC from an EIC matrix. + +Note: this features extraction algorithm does not claim novelty nor higher performances. But it corresponds well to our outputs. For a basic use. + + + +----- +Input +----- + +**EICs files** + +- a matrix from e.g. the function: EICs-synchronized -> EICs-merged + +- or a list yielded by the function: EICs -> checks reference mz + + +---------- +Parameters +---------- + +**Number** + +In case of a list, the number to select, from 1 to 5, corresponding to the m/z thresholds of 0.0005, 0.0010, 0.0030, 0.0050 and 0.0100 respectively + +**Maximum range of retention time** + +Default value: 0.3 + + +**Minimum range of retention time** + +Default value: 0.05 + +**Threshold for Durbin-Watson** + +Default value: 1 + + +------- +Outputs +------- + +**Peaks list** + +A file of 4 columns: RT min, RT max, m/z value and signal + +**Peaks detail** + +The file, format HDF5-scilab, contains a list. + +Each element of the list is associated to a peak, i.e. a line of the Peaks List output. + +Each element of the list contains a column vector of the signals recorded along a range of retention times, identified by the line labels. The column label is the m/z value of the peak. + +</help> + + +<citations> + +</citations> + + +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/src/mz_6bis_durbin_watson.sci Tue Apr 27 14:48:05 2021 +0000 @@ -0,0 +1,21 @@ +function x_dw=mz_6bis_durbin_watson(x_tr_mz) + + // pas de calcul matriciel car pas assez de memoire + // x_dw doit varier entre 0 et 2 + // 0=ce qu on recherche + + [n,q]=size(x_tr_mz.d); + + // calcul de la norme des differences et des vect-colonne de x_tr_mz + x_diff=x_tr_mz.d(2:n,:)-x_tr_mz.d(1:n-1,:); + rmsce=zeros(q,1); + rmsce2=zeros(q,1); + for i=1:q; + rmsce(i)=sqrt((x_diff(:,i)'*x_diff(:,i))/(n-1)); + rmsce2(i)=sqrt((x_tr_mz.d(:,i)'*x_tr_mz.d(:,i))/(n)); + end + + x_dw=rmsce./rmsce2; + + +endfunction
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/src/mz_8_peakpicking_dw.sci Tue Apr 27 14:48:05 2021 +0000 @@ -0,0 +1,140 @@ +function [peaks_list,peaks_detail,no_eic]=mz_8_peakpicking_dw(x_tr_mz3_trouves,list_mz,plage_tr,plage_min_tr,dw_max,signal_min,option_plot) + + // x_tr_mz3_trouves: un div (n x p) + // list_mz: les n° des m/z à traiter; valeurs entre 1 et p + // plage tr: une valeur; par defaut: +/- 0,2 minutes + // plage_min_tr: une valeur; par defaut: 0,05 + // dw_max: une valeur entre 0 et 2; par défaut: 0.5 + // signal_min: une valeur; par défaut: 100000 + // option_plot: 1=figures; 0= non (par défaut) + + if argn(2)<7 then + option_plot=0; + end + + if argn(2)<6 then + signal_min=100000; + end + + if argn(2)<5 then + dw_max=0.5; + end + + if argn(2)<4 then + plage_min_tr=0.05; + end + + if argn(2)<3 then + plage_tr=0.2; + end + + + no_eic=[]; + + n_mz=size(x_tr_mz3_trouves.d,2); + list_mz_possible=[1:n_mz]'; + list_mz=list_mz_possible(list_mz); // pour accepter le $ + + n=max(size(list_mz)); + + peaks_list.d=[]; + peaks_list.i=[]; + peaks_list.v=['TRmin';'TRmax';'TRmedian';'m/z';'signal']; + + peaks_detail=list(); + index_peaks_detail=1; + + // transformation de plage_tr (des valeurs de temps) en n_tr (un nbre de TR) + ntemp=100; // pour ne pas commencer au début + n_tr=0; + val_tr=0; + + while val_tr<=plage_tr; + n_tr=n_tr+1; + val_tr=strtod(x_tr_mz3_trouves.i(ntemp+n_tr))-strtod(x_tr_mz3_trouves.i(ntemp)); + end + + nbr_total_tr=size(x_tr_mz3_trouves.i,1); + + for i=1:n; + xi=x_tr_mz3_trouves(:,list_mz(i)); + + signal_max=max(xi.d) // 1 seule colonne + + index_selected=0*strtod((xi.i)); // un vecteur de 0 de même taille que xi.i + + while signal_max > signal_min; + // identification de la plage du pic + index=find(xi.d==signal_max & index_selected==0); + index_min=max(1,index-n_tr); + index_max=min(nbr_total_tr,index+n_tr); + //ajustement du min pour ne pas retomber sur une zone deja selectionnee + index_selected_min=index_selected(index_min); + while index_selected_min>0; + index_min=index_min+1; + index_selected_min=index_selected(index_min); + end + //ajustement du max pour ne pas retomber sur une zone deja selectionnee + index_selected_max=index_selected(index_max); + while index_selected_max>0; + index_max=index_max-1; + index_selected_max=index_selected(index_max); + end + + // options de tri: DW et plage_min_tr + xi_sel=xi(index_min:index_max,:); + + if (strtod(xi.i(index_max))-strtod(xi.i(index_min)))> plage_min_tr then + + dw=mz_6bis_durbin_watson(detrending(xi_sel')'); // car si ldb élevée et régulière: DW= faible + + if dw<dw_max then + + // calcul du signal de la plage + vect_tr=[index_min:index_max] + signal=sum(xi.d(vect_tr)); + + // enregistrement du resultat + if peaks_list.d==[] then + peaks_list.d=[strtod(xi.i(index_min)) strtod(xi.i(index_max)) strtod(xi.i(index)) strtod(xi.v) signal]; + peaks_list.i=i; + else + peaks_list.d=[peaks_list.d; [strtod(xi.i(index_min)) strtod(xi.i(index_max)) strtod(xi.i(index)) strtod(xi.v) signal]]; + peaks_list.i=[peaks_list.i;i]; + end + + peaks_detail(index_peaks_detail)=xi([index_min:index_max],:); + index_peaks_detail=index_peaks_detail+1; + + // edition de figure (selon option) + if option_plot==1 then + figure; + curves(xi([index_min:index_max],:)); + end + + // rajout des n° d'EICs de x_tr_mz3_trouves ou x_tr_mz4 + if no_eic==[] then + no_eic=i; + else + no_eic=[no_eic;i]; + end + end + + end + // neutralisation de la plage precedente + index_selected(index_min:index_max)=1; // on supprime + xi.d(index_min:index_max)=0; + + signal_max=max(xi.d); + end + + end + + + // préparation des sorties + peaks_list=div(peaks_list); + + + + +endfunction
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/x4.tab Tue Apr 27 14:48:05 2021 +0000 @@ -0,0 +1,2476 @@ + 136.06209 229.13399 275.2123 302.24825 318.27957 337.21793 358.08479 373.15288 391.14794 408.1375 430.17042 447.09318 466.24602 486.26232 516.19583 560.20828 974.3052 +0.0135851 137305.01 0 0 0 52415.556 0 0 0 0 20743.829 0 0 23933.511 0 0 0 0 +0.0321742 137994.79 0 0 0 55693.214 0 0 0 0 0 0 0 33146.916 0 0 0 0 +0.0506594 236444.88 0 0 0 72747.458 0 0 0 0 0 0 0 33926.003 0 0 0 0 +0.069128 130552.06 0 0 0 51535.508 0 0 0 0 0 0 0 25181.758 0 0 0 0 +0.08843 140291.01 0 0 0 81849.169 0 0 17634.525 0 0 0 0 71891.466 0 0 0 0 +0.1086873 194317.11 0 0 0 53106.225 0 0 0 0 0 0 0 58956.173 0 10002.231 0 0 +0.1273059 123672.78 0 0 0 30277.856 0 0 0 0 0 0 0 76535.501 0 0 0 0 +0.1460499 168607.77 0 0 0 110419.33 0 0 0 0 0 0 0 48118.542 0 0 0 0 +0.1648585 157209.36 0 0 0 41209.671 0 0 0 0 0 0 0 57829.928 0 0 0 0 +0.1834038 103044.36 0 0 0 91367.282 0 0 0 0 11222.779 0 0 79426.836 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