annotate test-data/split/chunk-size/chunk_2.msp @ 15:6161895506ff draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:36:26 +0000
parents a177ac3c752c
children
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6161895506ff planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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1 NAME: 2,4,5-TRICHLOROPHENOL
5
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2 SYNONYM: 2,4,5-TRICHLOROPHENOL
15
6161895506ff planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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3 DB#: JP000009
5
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4 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
15
6161895506ff planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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5 MW: 195.924947756
5
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6 FORMULA: C6H3Cl3O
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6161895506ff planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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7 PRECURSORMZ: 0
6161895506ff planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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8 ACCESSION: JP000009
5
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9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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10 LICENSE: CC BY-NC-SA
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11 INSTRUMENT: VARIAN MAT-44
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12 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
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13 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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14 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
15
6161895506ff planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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15 EXACT_MASS: 195.92495
5
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16 INSTRUMENT_TYPE: EI-B
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17 MS_LEVEL: MS1
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18 IONIZATION_ENERGY: 70 eV
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19 ION_TYPE: [M]+*
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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20 IONIZATION_MODE: positive
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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21 LAST_AUTO-CURATION: 1495210336033
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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22 MOLECULAR_FORMULA: C6H3Cl3O
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23 TOTAL_EXACT_MASS: 195.924947756
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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24 NUM PEAKS: 65
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25 51.0 2.58
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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26 53.0 14.73
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27 59.0 2.03
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28 60.0 12.75
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29 61.0 30.62
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30 62.0 36.79
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31 63.0 19.11
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32 64.0 2.15
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33 65.0 5.23
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34 66.0 13.42
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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35 67.0 7.46
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36 69.0 2.46
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37 71.0 6.55
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38 72.0 13.85
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39 73.0 16.02
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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40 74.0 7.55
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41 75.0 4.47
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42 79.0 2.34
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43 80.0 8.06
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44 81.0 5.21
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45 82.0 3.22
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46 83.0 7.1
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47 84.0 6.05
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48 85.0 6.38
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49 86.0 2.53
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50 87.0 3.44
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51 89.0 1.93
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52 95.0 3.8
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53 96.0 33.63
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54 97.0 67.27
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55 98.0 25.02
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56 99.0 31.7
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57 100.0 5.86
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58 106.0 2.03
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59 107.0 8.66
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60 108.0 3.94
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61 109.0 6.55
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62 131.0 12.51
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68 137.0 2.96
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69 149.0 6.48
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71 160.0 10.69
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72 161.0 4.76
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73 162.0 10.76
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74 163.0 3.58
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75 164.0 3.61
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77 169.0 3.89
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78 177.0 4.76
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79 179.0 2.94
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80 192.0 6.69
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81 194.0 4.64
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82 195.0 6.79
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83 196.0 99.99
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84 197.0 11.45
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85 198.0 92.58
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86 199.0 7.82
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87 200.0 29.54
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88 201.0 2.08
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89 202.0 3.15
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90
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91 NAME: 2,4,6-TRICHLOROPHENOL
5
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92 SYNONYM: 2,4,6-TRICHLOROPHENOL
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93 DB#: JP000010
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94 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
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95 MW: 195.924947756
5
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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96 FORMULA: C6H3Cl3O
15
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97 PRECURSORMZ: 0
6161895506ff planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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98 ACCESSION: JP000010
5
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99 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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100 LICENSE: CC BY-NC-SA
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101 INSTRUMENT: VARIAN MAT-44
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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102 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
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103 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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104 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
15
6161895506ff planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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105 EXACT_MASS: 195.92495
5
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106 INSTRUMENT_TYPE: EI-B
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107 MS_LEVEL: MS1
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108 IONIZATION_ENERGY: 70 eV
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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109 ION_TYPE: [M]+*
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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110 IONIZATION_MODE: positive
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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111 LAST_AUTO-CURATION: 1495210336053
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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112 MOLECULAR_FORMULA: C6H3Cl3O
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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113 TOTAL_EXACT_MASS: 195.924947756
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114 NUM PEAKS: 66
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115 53.0 14.63
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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116 55.0 2.49
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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117 57.0 2.2
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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118 60.0 12.21
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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119 61.0 32.06
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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120 62.0 42.22
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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121 63.0 36.9
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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122 64.0 4.32
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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123 65.0 8.43
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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124 66.0 23.0
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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125 67.0 12.65
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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126 68.0 2.71
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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127 71.0 6.78
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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128 72.0 13.68
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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129 73.0 17.64
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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130 74.0 8.84
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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131 75.0 5.57
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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132 80.0 9.94
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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133 81.0 8.84
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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134 82.0 4.21
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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135 83.0 8.62
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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136 84.0 6.16
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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137 85.0 5.83
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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138 87.0 3.92
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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139 89.0 2.2
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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140 90.0 2.89
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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141 91.0 2.09
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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142 95.0 4.84
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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143 96.0 34.11
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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144 97.0 70.76
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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145 98.0 39.72
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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146 99.0 38.18
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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147 100.0 10.63
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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148 101.0 2.64
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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149 106.0 2.45
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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150 107.0 9.09
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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151 108.0 3.77
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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152 109.0 7.22
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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parents:
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153 111.0 2.23
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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154 125.0 3.44
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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diff changeset
155 126.0 8.91
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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156 127.0 2.05
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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157 128.0 3.52
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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158 131.0 18.48
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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159 132.0 57.96
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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160 133.0 22.12
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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161 134.0 40.71
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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162 135.0 10.45
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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163 136.0 7.81
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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164 160.0 31.84
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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165 161.0 5.2
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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166 162.0 50.47
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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167 163.0 5.2
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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168 164.0 22.81
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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169 166.0 5.57
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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170 167.0 4.1
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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171 168.0 2.56
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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172 169.0 3.63
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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173 195.0 3.59
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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174 196.0 99.99
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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175 197.0 9.68
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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176 198.0 91.34
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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177 199.0 7.07
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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178 200.0 28.42
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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179 201.0 2.09
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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180 202.0 3.04
a177ac3c752c planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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181