Mercurial > repos > fgiacomoni > bih4bloodexposome

annotate test-data/outFull_test01.tabular @ 0:94eeed7f737f draft default tip

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planemo upload commit 399d2714dd85043f2ed8bdeff05bb1ccd4c5dd29
author fgiacomoni
date Fri, 27 Nov 2020 10:06:35 +0000
parents
children
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94eeed7f737f planemo upload commit 399d2714dd85043f2ed8bdeff05bb1ccd4c5dd29
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1 namecustom mz rt _MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_
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2 M163.06T0.91_1 163.0600211 0.912616991 163.0600211 0 163.060 617-57-2 NA NA NA NA
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3 M203.0526T0.91 203.0525999 0.911566282 203.0525999 4.9 203.052 2-Naphthylthiolacetate NA NA NA NA
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4 M441.0748T0.92 441.0747851 0.916097247 441.0747851 0 0 NA NA NA NA NA
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5 M442.0783T0.92 442.0782549 0.916186495 442.0782549 0 0 NA NA NA NA NA
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6 M55.0175T0.92 55.01752528 0.91666581 55.01752528 0 0 NA NA NA NA NA
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7 M261.1445T7.64 261.1445305 7.641431623 261.1445305 3.8 261.144 Leu-Glu NA NA NA NA
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8 M499.0334T0.92 499.0334405 0.917392648 499.0334405 0 0 NA NA NA NA NA
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9 M261.0113T0.92 261.0112717 0.916542478 261.0112717 0 0 NA NA NA NA NA
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10 M223.0925T0.93 223.0924754 0.933717413 223.0924754 0 223.092 "l-glutamic acid glycine" NA NA NA NA
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11 M130.0862T1.19 130.0862383 1.188770749 130.0862383 0 130.086 cycloleucine NA NA NA NA
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12 M351.1263T1 351.1263073 1.004764876 351.1263073 0 351.126 "Estrone sulfate" NA NA NA NA
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13 M295.129T7.97 295.1289569 7.969298229 295.1289569 0 295.129 aspartame NA NA NA NA
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14 M247.1288T6.16 247.1288408 6.164260224 247.1288408 0 247.129 Ile-Asp NA NA NA NA
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15 M501.0308T0.92 501.0308336 0.917928386 501.0308336 0 0 NA NA NA NA NA
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16 M286.132T14.67 286.1320163 14.67302735 286.1320163 0 0 NA NA NA NA NA
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17 M520.3397T14.67 520.3397216 14.67197174 520.3397216 0 520.34 1-Linoleoylglycerophosphocholine NA NA NA NA
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18 M118.0863T1.19 118.0862558 1.189372545 118.0862558 0 118.086 L-valine NA NA NA NA
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19 M187.0577T1 187.0576896 1.004685352 187.0576896 0 0 NA NA NA NA NA
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20 M132.1018T2.21 132.1018003 2.205312814 132.1018003 0 132.102 L-leucine NA NA NA NA
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21 M558.2954T14.67 558.2953679 14.67181976 558.2953679 1.8 558.296 PD-140723 NA NA NA NA
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22 M263.0085T0.92 263.0085388 0.91659379 263.0085388 0 263.009 O-Mustard NA NA NA NA
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23 M540.3166T14.67_2 540.3165587 14.6715756 540.3165587 0 0 NA NA NA NA NA
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24 M232.1544T7.19 232.1543851 7.186558325 232.1543851 0 232.154 O-Butanoylcarnitine NA NA NA NA
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25 M546.7962T14.67_1 546.7961664 14.66986086 546.7961664 0 0 NA NA NA NA NA
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26 M357.2789T14.73 357.2788908 14.72633365 357.2788908 0 357.279 "6,9,12,15,18,21-Tetracosahexaenoic acid" NA NA NA NA
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27 M508.3776T17.1 508.3776335 17.09772877 508.3776335 3.9 508.376 PC(O-18:1(11Z)/0:0) NA NA NA NA
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28 M302.6499T15.91 302.6499465 15.90538798 302.6499465 0 0 NA NA NA NA NA
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29 M663.2685T9.4 663.2685122 9.403765695 663.2685122 0 0 NA NA NA NA NA
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30 M682.242T9.41 682.2420345 9.405045319 682.2420345 0 0 NA NA NA NA NA
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31 M467.8124T9.41 467.8124249 9.408233843 467.8124249 0 0 NA NA NA NA NA
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32 M646.7104T9.72 646.7104123 9.723775829 646.7104123 0 0 NA NA NA NA NA
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33 M657.6995T9.73_1 657.6994811 9.728430954 657.6994811 0 0 NA NA NA NA NA
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34 M76.0391T1.2 76.03912315 1.202980924 76.03912315 0 76.039 glycine NA NA NA NA
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35 M690.2267T9.4 690.2267099 9.401721384 690.2267099 0 0 NA NA NA NA NA
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36 M665.1818T9.73 665.1818291 9.726980925 665.1818291 0 0 NA NA NA NA NA
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37 M638.7257T9.73_1 638.7257377 9.726128849 638.7257377 0 0 NA NA NA NA NA
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38 M120.0655T0.9 120.0654827 0.898810452 120.0654827 0 120.065 L-threonine NA NA NA NA
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39 M282.6517T15.89 282.651664 15.88516814 282.651664 0 0 NA NA NA NA NA
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40 M541.3295T15.55 541.3294815 15.55423805 541.3294815 5.5 541.332 Diaethiphenum NA NA NA NA
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41 M619.7523T9.73_1 619.7522549 9.725702763 619.7522549 0 0 NA NA NA NA NA
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42 M277.1223T0.99 277.1222795 0.994139884 277.1222795 3.6 277.123 Etintidine NA NA NA NA
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43 M480.3449T15.59 480.3448707 15.5859208 480.3448707 0 480.345 PC(O-16:1(11Z)/0:0) NA NA NA NA
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44 M118.0862T0.92 118.0862318 0.916688114 118.0862318 0 118.086 L-valine NA NA NA NA
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45 M132.1018T2.52 132.101802 2.515621998 132.101802 0 132.102 L-leucine NA NA NA NA
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46 M482.3605T15.52 482.3604772 15.51560582 482.3604772 0 482.360 1-hexadecyl-sn-glycero-3-phosphocholine NA NA NA NA
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47 M281.6627T16.66_1 281.6627059 16.65766751 281.6627059 0 0 NA NA NA NA NA
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48 M205.0573T0.91 205.0573067 0.913112018 205.0573067 0 0 NA NA NA NA NA
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49 M276.9852T0.92 276.9851713 0.915792625 276.9851713 0 276.985 "3,5-Bis(trifluoromethyl)benzoyl chloride" NA NA NA NA
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50 M520.3398T14.88 520.3397934 14.8779262 520.3397934 0 520.34 1-Linoleoylglycerophosphocholine NA NA NA NA
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51 M323.0026T0.95 323.0025784 0.950513735 323.0025784 0 0 NA NA NA NA NA
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52 M337.1121T9.27 337.1120525 9.268822682 337.1120525 0 0 NA NA NA NA NA
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53 M438.8017T9.73_1 438.8017061 9.733084287 438.8017061 0 0 NA NA NA NA NA
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54 M486.191T9.25 486.1910499 9.254694618 486.1910499 0 0 NA NA NA NA NA
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55 M558.9894T0.92 558.9893584 0.916720651 558.9893584 0 0 NA NA NA NA NA
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56 M548.8119T15.55_1 548.8119189 15.55415357 548.8119189 0 0 NA NA NA NA NA
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57 M506.3607T15.94 506.3606561 15.94271835 506.3606561 2.0 506.360 PC(P-18:1(9Z)/0:0) NA NA NA NA
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58 M565.2258T9.1 565.225847 9.097821323 565.225847 0 0 NA NA NA NA NA
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59 M72.0805T1.19 72.080525 1.194320605 72.080525 0 0 NA NA NA NA NA
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60 M321.6673T16.66_1 321.6673244 16.66299159 321.6673244 0 0 NA NA NA NA NA
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61 M505.1644T9.26 505.1644212 9.260182382 505.1644212 0 505.164 PM-10 NA NA NA NA
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62 M210.0437T8.27 210.0437419 8.266156055 210.0437419 4.8 210.043 "cysteine lactate" NA NA NA NA
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63 M390.1359T9.11_2 390.1358901 9.113768325 390.1358901 0 0 NA NA NA NA NA
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64 M137.5972T1.03 137.5971647 1.033860322 137.5971647 0 0 NA NA NA NA NA
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65 M225.987T0.72 225.9869922 0.719940404 225.9869922 4.4 225.986 3-Bromocinnamamide NA NA NA NA
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66 M310.1615T16.66_2 310.1615467 16.65966195 310.1615467 0 310.162 Metixene NA NA NA NA
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67 M570.3554T14.98 570.3553711 14.98019772 570.3553711 0 570.355 1-osbondoyl-glycero-3-phosphocholine NA NA NA NA
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68 M152.0366T0.73 152.0366063 0.725451016 152.0366063 0 0 NA NA NA NA NA
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69 M542.3328T15.55_2 542.3327789 15.55478817 542.3327789 0 0 NA NA NA NA NA
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70 M116.0706T0.98 116.0705554 0.9848725 116.0705554 0 116.071 L-prolinium NA NA NA NA
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71 M105.0039T0.73_1 105.0038616 0.73215505 105.0038616 0 0 NA NA NA NA NA
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72 M128.0195T0.73_2 128.0194748 0.729305706 128.0194748 0 0 NA NA NA NA NA
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73 M110.0085T0.73_2 110.0085433 0.728925333 110.0085433 0 0 NA NA NA NA NA
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74 M522.3554T15.56 522.3554426 15.5630593 522.3554426 0 522.355 LysoPC(18:1(11Z)) NA NA NA NA
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75 M524.3711T16.66 524.371144 16.65514946 524.371144 0 524.371 "Platelet activating factor" NA NA NA NA
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76 M556.9921T0.92 556.9920524 0.916955588 556.9920524 0 0 NA NA NA NA NA
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77 M310.2015T10.61 310.2014857 10.61435039 310.2014857 0 310.201 Metipranolol NA NA NA NA
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78 M170.0661T0.72_2 170.066114 0.724315422 170.066114 0 0 NA NA NA NA NA
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79 M290.6683T16.66_2 290.6682628 16.6615692 290.6682628 0 0 NA NA NA NA NA
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80 M313.1603T16.66_2 313.1603103 16.66008074 313.1603103 0 0 NA NA NA NA NA
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81 M62.5241T0.73_1 62.5241145 0.73232796 62.5241145 0 0 NA NA NA NA NA
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82 M267.0427T8.26 267.0427295 8.26229812 267.0427295 0 0 NA NA NA NA NA
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83 M389.8019T9.11_1 389.8019187 9.112956985 389.8019187 0 0 NA NA NA NA NA
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84 M553.8318T16.66_1 553.8317957 16.66084814 553.8317957 0 0 NA NA NA NA NA
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85 M568.3397T14.65 568.3396938 14.65477094 568.3396938 1.8 568.339 "lysoPC 22:6" NA NA NA NA
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86 M551.8313T16.66_1 551.8313241 16.66042173 551.8313241 0 0 NA NA NA NA NA
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87 M62.0235T0.73_3 62.02349536 0.731972496 62.02349536 0 0 NA NA NA NA NA
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88 M268.1544T7.98 268.1544071 7.982259846 268.1544071 0 268.154 Diethofencarb NA NA NA NA
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89 M82.0137T0.73_2 82.01370683 0.731192004 82.01370683 0 0 NA NA NA NA NA
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90 M66.0185T0.73 66.01854141 0.73167329 66.01854141 0 0 NA NA NA NA NA
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91 M291.1409T15.55_2 291.140918 15.55435739 291.140918 0 291.14 "Toluylene blue" NA NA NA NA
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92 M429.1696T9.35 429.1696046 9.352239803 429.1696046 0 0 NA NA NA NA NA
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93 M290.1431T15.56_2 290.1431152 15.55509376 290.1431152 3.4 290.142 Chloropyramine NA NA NA NA
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94 M290.6396T15.55_1 290.6396364 15.55471556 290.6396364 0 0 NA NA NA NA NA
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95 M228.9558T0.82 228.9558107 0.817588977 228.9558107 0 228.956 146847-76-9 NA NA NA NA
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96 M550.8282T16.66_1 550.8281876 16.66001451 550.8281876 0 0 NA NA NA NA NA
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97 M311.6638T16.66_1 311.6638456 16.65968704 311.6638456 0 0 NA NA NA NA NA
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98 M102.5529T0.73_1 102.5529262 0.727739191 102.5529262 0 0 NA NA NA NA NA
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99 M330.2463T13.4 330.2462958 13.39950997 330.2462958 0 0 NA NA NA NA NA
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100 M55.0539T1.19 55.05392711 1.192797342 55.05392711 0 55.054 1,3-BUTADIENE NA NA NA NA
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101 M224.9902T0.72 224.9902413 0.721571604 224.9902413 0 0 NA NA NA NA NA
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102 M504.3085T15.12 504.3085371 15.1162676 504.3085371 2.0 504.308 LysoPE(0:0/20:3(11Z,14Z,17Z)) NA NA NA NA
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103 M73.5315T0.73_1 73.53153592 0.72986669 73.53153592 0 0 NA NA NA NA NA
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104 M552.3317T16.66_2 552.3316931 16.66077074 552.3316931 0 0 NA NA NA NA NA
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105 M311.1625T16.37 311.1625016 16.37256941 311.1625016 3.2 311.164 Avobenzone NA NA NA NA
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106 M320.168T16.66 320.1680163 16.66220714 320.1680163 0 0 NA NA NA NA NA