annotate test-data/out_matchms_add_key.msp @ 0:ea891750acfc draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
author recetox
date Mon, 04 Dec 2023 19:17:25 +0000
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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1 IONMODE: Negative
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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2 SPECTRUMTYPE: Centroid
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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3 COMPOUND_NAME: C001
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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4 RETENTION_TIME: 38.74
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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5 RETENTION_INDEX: -1
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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6 TOOL_USED: matchms
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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7 NUM PEAKS: 57
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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66 IONMODE: Negative
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67 SPECTRUMTYPE: Centroid
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68 COMPOUND_NAME: C002
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69 RETENTION_TIME: 520.25
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70 RETENTION_INDEX: 1234.5
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71 TOOL_USED: matchms
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72 NUM PEAKS: 35
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recetox
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recetox
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100 1069.7158 5074652.0
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101 1074.1979 3402288.0
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recetox
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102 1075.1968 33352763.0
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recetox
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103 1076.2004 10417953.0
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recetox
parents:
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104 1101.6535 2023916.0
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recetox
parents:
diff changeset
105 1206.3127 3738816.0
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recetox
parents:
diff changeset
106 1216.8041 4439324.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
107 1217.807 3565334.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
108
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
109 IONMODE: Negative
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
110 SPECTRUMTYPE: Centroid
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
111 COMPOUND_NAME: C003
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
112 RETENTION_TIME: 483.67
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
113 TOOL_USED: matchms
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
114 NUM PEAKS: 26
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
115 265.2529 11366224.0
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recetox
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116 266.2564 1420444.0
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recetox
parents:
diff changeset
117 279.6362 29849749.0
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recetox
parents:
diff changeset
118 280.6546 8848921.0
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recetox
parents:
diff changeset
119 288.6414 202172046.0
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recetox
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diff changeset
120 378.2093 15309961.0
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recetox
parents:
diff changeset
121 379.1966 2902366.0
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recetox
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diff changeset
122 522.3565 4089569222.0
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recetox
parents:
diff changeset
123 523.354 1201714423.0
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recetox
parents:
diff changeset
124 549.3267 63300808.0
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recetox
parents:
diff changeset
125 576.2749 7386007.0
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recetox
parents:
diff changeset
126 577.3074 2354251.0
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recetox
parents:
diff changeset
127 617.2778 2323470.0
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recetox
parents:
diff changeset
128 625.4543 4040374.0
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recetox
parents:
diff changeset
129 796.9808 13576738.0
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recetox
parents:
diff changeset
130 797.9841 6368973.0
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recetox
parents:
diff changeset
131 809.9883 12596682.0
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recetox
parents:
diff changeset
132 810.9916 6601055.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
133 1043.7028 144351468.0
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recetox
parents:
diff changeset
134 1044.7068 83271854.0
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recetox
parents:
diff changeset
135 1045.706 27998321.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
136 1046.7131 6505178.0
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recetox
parents:
diff changeset
137 1058.1594 20718345.0
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recetox
parents:
diff changeset
138 1059.1626 6608764.0
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recetox
parents:
diff changeset
139 1071.1639 15461047.0
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recetox
parents:
diff changeset
140 1072.1671 5096642.0
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recetox
parents:
diff changeset
141
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
142 IONMODE: Negative
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
143 SPECTRUMTYPE: Centroid
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
144 COMPOUND_NAME: C004
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
145 RETENTION_TIME: 473.48
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
146 TOOL_USED: matchms
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
147 NUM PEAKS: 24
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
148 124.1405 6517662.0
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recetox
parents:
diff changeset
149 170.2437 1237313.0
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recetox
parents:
diff changeset
150 275.6336 28001849.0
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recetox
parents:
diff changeset
151 296.147 190395687.0
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recetox
parents:
diff changeset
152 482.3247 145772322.0
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recetox
parents:
diff changeset
153 483.3283 36245876.0
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recetox
parents:
diff changeset
154 496.34 12577588056.0
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recetox
parents:
diff changeset
155 497.3442 3337125302.0
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recetox
parents:
diff changeset
156 498.3462 532285213.0
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recetox
parents:
diff changeset
157 499.3493 68176083.0
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recetox
parents:
diff changeset
158 770.964 49250157.0
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recetox
parents:
diff changeset
159 771.9675 22666873.0
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recetox
parents:
diff changeset
160 783.9721 9839299.0
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recetox
parents:
diff changeset
161 784.9749 3622908.0
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recetox
parents:
diff changeset
162 949.6233 8009033.0
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recetox
parents:
diff changeset
163 950.6274 3674694.0
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recetox
parents:
diff changeset
164 991.6726 1420557258.0
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recetox
parents:
diff changeset
165 992.6749 763118028.0
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recetox
parents:
diff changeset
166 993.6787 239161906.0
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recetox
parents:
diff changeset
167 994.6801 53549573.0
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recetox
parents:
diff changeset
168 1017.6897 168186952.0
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recetox
parents:
diff changeset
169 1018.6656 120599518.0
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recetox
parents:
diff changeset
170 1019.6555 57647644.0
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recetox
parents:
diff changeset
171 1020.6591 12469103.0
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recetox
parents:
diff changeset
172
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
173 IONMODE: Negative
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
174 SPECTRUMTYPE: Centroid
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
175 COMPOUND_NAME: C005
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
176 RETENTION_TIME: 41.72
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
177 TOOL_USED: matchms
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
178 NUM PEAKS: 20
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
179 218.1386 14009249.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
180 337.0623 88672453.0
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recetox
parents:
diff changeset
181 338.0654 8770055.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff changeset
182 353.0361 37061354.0
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recetox
parents:
diff changeset
183 359.0443 48435582.0
ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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ea891750acfc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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