Mercurial > repos > lecorguille > camera_annotate

annotate test-data/CASMI_extended_NEG_rules.csv @ 26:3d63a762954a draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload commit a923a432239a1f2ffee2dae1281fe2d8f41bac38
author workflow4metabolomics
date Mon, 30 Sep 2024 12:22:28 +0000
parents 1c30ff90f3ae
children
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13
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1 "name","nmol","charge","massdiff","oidscore","quasi","ips"
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2 "[M-H]-",1,-1,-1.007276,1,1,1
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3 "[M-2H]2-",1,-2,-2.014552,2,0,1
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4 "[M-3H]3-",1,-3,-3.021828,3,0,1
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5 "[M-2H+Na]-",1,-1,20.974666,4,0,0.25
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6 "[M-H+Cl]2-",1,-2,33.962126,5,0,1
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7 "[M-2H+K]-",1,-1,36.948606,6,0,0.25
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8 "[M+Cl]-",1,-1,34.969402,7,1,1
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9 "[M+2Cl]2-",1,-2,69.938804,8,0,1
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10 "[2M-H]-",2,-1,-1.007276,1,0,0.5
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11 "[2M-2H]2-",2,-2,-2.014552,2,0,0.5
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12 "[2M-3H]3-",2,-3,-3.021828,3,0,0.5
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13 "[2M-2H+Na]-",2,-1,20.974666,4,0,0.25
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14 "[2M-H+Cl]2-",2,-2,33.962126,5,0,0.5
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15 "[2M-2H+K]-",2,-1,36.948606,6,0,0.25
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16 "[2M+Cl]-",2,-1,34.969402,7,0,0.5
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17 "[2M+2Cl]2-",2,-2,69.938804,8,0,0.5
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18 "[3M-H]-",3,-1,-1.007276,1,0,0.5
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19 "[3M-2H]2-",3,-2,-2.014552,2,0,0.5
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20 "[3M-3H]3-",3,-3,-3.021828,3,0,0.5
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21 "[3M-2H+Na]-",3,-1,20.974666,4,0,0.25
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22 "[3M-H+Cl]2-",3,-2,33.962126,5,0,0.5
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23 "[3M-2H+K]-",3,-1,36.948606,6,0,0.25
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24 "[3M+Cl]-",3,-1,34.969402,7,0,0.5
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25 "[3M+2Cl]2-",3,-2,69.938804,8,0,0.5
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26 "[M+Cl+NaCOOH]-",1,-1,102.956842,9,0,0.5
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27 "[M-H+NaCOOH]-",1,-1,66.980164,10,0,0.5
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28 "[M+Cl+HCOOH]-",1,-1,80.974872,11,0,0.5
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29 "[M+HCOO]-",1,-1,44.99765,12,0,1
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30 "[M+Cl+CF3COOH]-",1,-1,148.962402,13,0,0.5
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31 "[M-H+CF3COOH]-",1,-1,112.985724,14,0,0.5
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32 "[M+Cl+NH3]-",1,-1,51.995952,15,0,0.5
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33 "[M-H+NH3]-",1,-1,16.019274,16,0,0.5
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34 "[M-H-CH4]-",1,-1,-17.038576,17,0,0.25
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35 "[M-H-CO]-",1,-1,-29.002176,18,0,0.25
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36 "[M-H-C2H2O2]-",1,-1,-47.012746,19,0,0.25
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37 "[M-H-C3H2O3]-",1,-1,-87.007666,20,0,0.25
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38 "[M-H-C5H8O4]-",1,-1,-133.049536,21,0,0.25
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39 "[M-H-C6H10O4]-",1,-1,-147.065186,22,0,0.25
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40 "[M-H-C6H10O5]-",1,-1,-163.060096,23,0,0.25
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41 "[M-H-C6H8O6]-",1,-1,-177.039366,24,0,0.25
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42 "[M-H-H2]-",1,-1,-3.02292607,25,0,0.25
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43 "[M-H-CH2]-",1,-1,-15.02292607,26,0,0.25
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44 "[M-H-CH3]-",1,-1,-16.030751105,27,0,0.25
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45 "[M-H-NH3]-",1,-1,-18.033826,28,0,0.25
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46 "[M-H-H2O]-",1,-1,-19.0178407,29,0,0.25
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47 "[M-H-H4O2]-",1,-1,-37.0284054,30,0,0.25
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48 "[M-H-HF]-",1,-1,-21.013504255,31,0,0.25
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49 "[M-H-C2H2]-",1,-1,-27.02292607,32,0,0.25
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50 "[M-H-C2H3]-",1,-1,-28.030751105,33,0,0.25
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51 "[M-H-HCN]-",1,-1,-28.018175037,34,0,0.25
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52 "[M-H-C2H4]-",1,-1,-29.03857614,35,0,0.25
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53 "[M-H-C2H6]-",1,-1,-31.05422621,36,0,0.25
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54 "[M-H-CH2O]-",1,-1,-31.0178407,37,0,0.25
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55 "[M-H-CH5N]-",1,-1,-32.049475177,38,0,0.25
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56 "[M-H-CH4O]-",1,-1,-33.03349077,39,0,0.25
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57 "[M-H-H2S]-",1,-1,-34.99499677,40,0,0.25
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58 "[M-H-HCl]-",1,-1,-36.983953755,41,0,0.25
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59 "[M-H-C3H2]-",1,-1,-39.02292607,42,0,0.25
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60 "[M-H-C2N]-",1,-1,-39.010350002,43,0,0.25
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61 "[M-H-F2]-",1,-1,-39.00408244,44,0,0.25
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62 "[M-H-C3H3]-",1,-1,-40.030751105,45,0,0.25
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63 "[M-H-HC2N]-",1,-1,-40.018175037,46,0,0.25
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64 "[M-H-C3H4]-",1,-1,-41.03857614,47,0,0.25
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65 "[M-H-C3H6]-",1,-1,-43.05422621,48,0,0.25
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66 "[M-H-C2H2O]-",1,-1,-43.0178407,49,0,0.25
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67 "[M-H-C3H6]-",1,-1,-43.05422621,50,0,0.25
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68 "[M-H-NCO]-",1,-1,-43.005264632,51,0,0.25
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69 "[M-H-CN2H2]-",1,-1,-43.029074074,52,0,0.25
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70 "[M-H-HCNO]-",1,-1,-44.013089667,53,0,0.25
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71 "[M-H-C2H4O]-",1,-1,-45.03349077,54,0,0.25
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72 "[M-H-CO2]-",1,-1,-44.99710526,55,0,0.25
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73 "[M-H-N2O]-",1,-1,-45.008338634,56,0,0.25
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74 "[M-H-CONH2]-",1,-1,-45.020914702,57,0,0.25
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76 "[M-H-C2H6O]-",1,-1,-47.04914084,59,0,0.25
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77 "[M-H-NO2]-",1,-1,-47.000179262,60,0,0.25
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78 "[M-H-CH4S]-",1,-1,-49.01064684,61,0,0.25
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89 "[M-H-C5H4]-",1,-1,-65.03857614,72,0,0.25
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90 "[M-H-SO2]-",1,-1,-64.96917596,73,0,0.25
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91 "[M-H-C5H8]-",1,-1,-69.06987628,74,0,0.25
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93 "[M-H-C3H6O2]-",1,-1,-75.04405547,76,0,0.25
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96 "[M-H-CS2]-",1,-1,-76.9514174,79,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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97 "[M-H-C5H5N]-",1,-1,-80.049475177,80,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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98 "[M-H-HBr]-",1,-1,-80.933437135,81,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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99 "[M-H-C2F4]-",1,-1,-101.00088888,82,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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100 "[M-H-C2F6]-",1,-1,-138.99769532,83,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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101 "[M-H-C7H6O2]-",1,-1,-123.04405547,84,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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102 "[M-H-HI]-",1,-1,-128.919574035,85,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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103 "[M-H-H6O3]-",1,-1,-55.0389701,87,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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104 "[M-H-H8O4]-",1,-1,-73.0495348,88,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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105 "[M-H-H10O5]-",1,-1,-91.0600995,89,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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106 "[M-H-H12O6]-",1,-1,-109.0706642,90,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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107 "[M-H-H14O7]-",1,-1,-127.0812289,91,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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108 "[M-H-CH6O3]-",1,-1,-67.0389701,93,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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109 "[M-H-CH4O2]-",1,-1,-49.0284054,94,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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110 "[M-H-NaOH]-",1,-1,-40.999783365,95,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
lecorguille
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111 "[M-H-KOH]-",1,-1,-56.973723065,96,0,0.25