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1 function x_peaks_final=mz_9_compares_peaks(peaks_list,peaks_detail,x836,diff_mz,k)
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2
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3 // peaks_list et peaks_detail: les pics obtenus avec: 2018_07_mz_eics_to_features_v2
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4 // x836: les pics de référence ; un div avec 2 colonnes: mz puis RT
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5 // k:identification des k plus proches voisins; par défaut: 1
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6
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7 // depuis le répertoire: tampon2020/projet_publi_eics/jan20
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8
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9
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10 x836=div(x836);
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11
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12 if argn(2) <4 then
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13 diff_mz=0.0050;
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14 end
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15
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16 if argn(2)<5 then
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17 k=1;
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18 end
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19
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20 diff_mz2=diff_mz;
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21
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22
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23 // tri selon m/z croissant annule le 11fev20
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24 //[nul,index]=gsort(x836.d(:,1),'g','i');
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25 //x836_mz=x836(index,:);
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26 x836_mz=x836;
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27
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28 // bilan : ----------------
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29 // peaks_list = 4434 x 5 TRmin /TRmax/TRmedian/mz/signal
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30 // x836_mz: 836 x 2 mz/TR
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31
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32 // identification des proches voisins
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33 //diff_mz2=0.0050;
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34 n=size(x836_mz.d,1);
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35 xout.d=[];
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36
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37 for i=1:n;
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38 peaks_list3=peaks_list.d(:,4); // mz
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39 diff_temp=abs(peaks_list3-x836_mz.d(i,1));
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40 tri1=find(diff_temp<diff_mz2);
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41 tri2=find(diff_temp>=diff_mz2);
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42 //pause
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43 peaks_list3(tri1)=0; // distance nulle
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44 peaks_list3(tri2)=10; // forte distance
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45 //pause
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46 d=(peaks_list.d(:,3)-x836_mz.d(i,2))**2 + (peaks_list3)**2;
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47 //pause
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48 d2=[[1:size(peaks_list.d,1)]' d]; // rajout des indices
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49 [d_trie,tri]=gsort(d,'g','i'); // choix des k premiers
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50 tri2=tri(1:k);
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51 d_trie2=sqrt(d_trie(1:k)); // distances
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52 xout_d=[ones(k,1)*x836_mz.d(i,:) peaks_list.d(tri2,:)];
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53 xout_d=[xout_d(:,[1 6 2 4 7]) tri2];
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54 if xout.d==[] then
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55 xout.d=xout_d;
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56 else
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57 xout.d=[xout.d; xout_d];
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58 end
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59 //disp(i,'i=')
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60 end
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61
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62 // mise en forme + rajout des différences
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63 xout2.d=[xout.d(:,1:2) abs(xout.d(:,1)-xout.d(:,2)) xout.d(:,3:4) abs(xout.d(:,3)-xout.d(:,4)) xout.d(:,5:6)];
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64 xout2.d(:,1:3)=0.0001*round(10000*xout2.d(:,1:3));
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65 xout2.d(:,4:6)=0.01*round(100*xout2.d(:,4:6));
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66 xout2.v=['mz-ref';'mz-obs';'diff_mz';'RT-ref';'RT-obs';'diff_RT';'signal';'n° in peak_list'];
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67
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68 x_peaks_final=div(xout2);
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69
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70 // même pic associé à plusieurs mz ref?
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71 nrepet=ones(k*n,1);
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72 for i=1:k*n;
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73 tri=find(xout2.d(:,8)==xout2.d(i,8));
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74 ntri=max(size(tri));
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75 nrepet(i)=ntri;
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76 end
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77
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78 // sorties
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79 label_temp=x836.i;
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80 label_temp=repmat(label_temp,[1,k]);
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81 label_temp=label_temp';
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82 label_temp=matrix(label_temp,[k*n,1]);
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83 x_peaks_final.d=[x_peaks_final.d nrepet]
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84 x_peaks_final.v=[x_peaks_final.v;'nbr of identifications']
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85 x_peaks_final.i=label_temp;
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86 x_peaks_final=div(x_peaks_final);
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87
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88 // rajout des no ref
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89 no_ref=[1:n]';
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90 no_ref=no_ref*ones(1,k);
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91 no_ref=no_ref';
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92 no_ref=matrix(no_ref,[k*n,1]);
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93
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94 x_peaks_final.d=[no_ref x_peaks_final.d];
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95 x_peaks_final.v=['no_ref';x_peaks_final.v];
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96
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97 // remise en ordre
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98 x_peaks_final=x_peaks_final(:,[1,9,10,2:8]);
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99
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100
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101 endfunction
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102
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103
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