Mercurial > repos > recetox > matchms_spectral_similarity

comparison test-data/out_matchms_add_key.msp @ 1:3f96c93f8566 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author recetox
date Thu, 12 Oct 2023 13:29:49 +0000
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0:9ff95a1a2705 1:3f96c93f8566
1 IONMODE: Negative
2 SPECTRUMTYPE: Centroid
3 COMPOUND_NAME: C001
4 RETENTION_TIME: 38.74
5 RETENTION_INDEX: -1
6 TOOL_USED: matchms
7 NUM PEAKS: 57
8 138.9121 10186226.0
9 148.9337 1008656.0
10 175.0641 26780143.0
11 186.1095 2675456.0
12 196.8658 21390430.0
13 198.8647 21688594.0
14 200.8848 7742528.0
15 206.9034 26130980.0
16 216.9205 32607700.0
17 234.0134 2550129.0
18 254.8252 23747536.0
19 256.8215 31377637.0
20 258.8237 15532799.0
21 266.8652 9805546.0
22 268.8537 3090354.0
23 306.9914 3169316.0
24 312.7841 10051801.0
25 316.7777 10734168.0
26 322.8157 6317648.0
27 324.9549 8619910.0
28 334.849 4178412.0
29 342.8093 3285552.0
30 349.9455 2050695.0
31 350.9875 6150799.0
32 351.941 1965882.0
33 366.8281 3253770.0
34 370.7418 9765463.0
35 372.7383 19374863.0
36 382.8218 12815572.0
37 384.8177 8311500.0
38 392.7685 10913351.0
39 413.2664 3965867.0
40 426.7772 5431633.0
41 428.7834 8554675.0
42 434.7287 9943329.0
43 436.8161 3705247.0
44 440.7322 10603010.0
45 442.7401 8271752.0
46 450.7016 8762673.0
47 460.7076 4528973.0
48 462.7862 2123666.0
49 484.7242 4273989.0
50 486.7743 4886062.0
51 488.6825 12267966.0
52 492.744 7662344.0
53 494.8953 7188793.0
54 498.8794 6811405.0
55 500.8484 6520691.0
56 502.7832 3567833.0
57 510.763 4989757.0
58 518.7415 4243468.0
59 546.6093 7177067.0
60 550.6949 6104789.0
61 566.5977 5171811.0
62 612.6927 2005587.0
63 676.6436 1982714.0
64 800.4451 2792137.0
65
66 IONMODE: Negative
67 SPECTRUMTYPE: Centroid
68 COMPOUND_NAME: C002
69 RETENTION_TIME: 520.25
70 RETENTION_INDEX: 1234.5
71 TOOL_USED: matchms
72 NUM PEAKS: 35
73 131.1733 1971789.0
74 267.2688 6103973.0
75 279.0196 1946255.0
76 289.6491 46498377.0
77 301.1565 15185412.0
78 309.1649 18045974.0
79 310.1623 295359836.0
80 311.1658 13124727.0
81 312.0296 38757284.0
82 330.6757 12666597.0
83 525.375 1073323842.0
84 526.3783 181668883.0
85 527.3812 23642795.0
86 551.3321 111616808.0
87 552.3348 28340614.0
88 553.3314 2609936.0
89 562.3269 7538206.0
90 578.2905 7578406.0
91 619.3008 4742103.0
92 624.296 11790213.0
93 813.5403 25060147.0
94 814.5336 5865975.0
95 955.1171 2322927.0
96 1047.7378 150394804.0
97 1048.7399 90978863.0
98 1049.7432 29946438.0
99 1050.7453 6807767.0
100 1069.7158 5074652.0
101 1074.1979 3402288.0
102 1075.1968 33352763.0
103 1076.2004 10417953.0
104 1101.6535 2023916.0
105 1206.3127 3738816.0
106 1216.8041 4439324.0
107 1217.807 3565334.0
108
109 IONMODE: Negative
110 SPECTRUMTYPE: Centroid
111 COMPOUND_NAME: C003
112 RETENTION_TIME: 483.67
113 TOOL_USED: matchms
114 NUM PEAKS: 26
115 265.2529 11366224.0
116 266.2564 1420444.0
117 279.6362 29849749.0
118 280.6546 8848921.0
119 288.6414 202172046.0
120 378.2093 15309961.0
121 379.1966 2902366.0
122 522.3565 4089569222.0
123 523.354 1201714423.0
124 549.3267 63300808.0
125 576.2749 7386007.0
126 577.3074 2354251.0
127 617.2778 2323470.0
128 625.4543 4040374.0
129 796.9808 13576738.0
130 797.9841 6368973.0
131 809.9883 12596682.0
132 810.9916 6601055.0
133 1043.7028 144351468.0
134 1044.7068 83271854.0
135 1045.706 27998321.0
136 1046.7131 6505178.0
137 1058.1594 20718345.0
138 1059.1626 6608764.0
139 1071.1639 15461047.0
140 1072.1671 5096642.0
141
142 IONMODE: Negative
143 SPECTRUMTYPE: Centroid
144 COMPOUND_NAME: C004
145 RETENTION_TIME: 473.48
146 TOOL_USED: matchms
147 NUM PEAKS: 24
148 124.1405 6517662.0
149 170.2437 1237313.0
150 275.6336 28001849.0
151 296.147 190395687.0
152 482.3247 145772322.0
153 483.3283 36245876.0
154 496.34 12577588056.0
155 497.3442 3337125302.0
156 498.3462 532285213.0
157 499.3493 68176083.0
158 770.964 49250157.0
159 771.9675 22666873.0
160 783.9721 9839299.0
161 784.9749 3622908.0
162 949.6233 8009033.0
163 950.6274 3674694.0
164 991.6726 1420557258.0
165 992.6749 763118028.0
166 993.6787 239161906.0
167 994.6801 53549573.0
168 1017.6897 168186952.0
169 1018.6656 120599518.0
170 1019.6555 57647644.0
171 1020.6591 12469103.0
172
173 IONMODE: Negative
174 SPECTRUMTYPE: Centroid
175 COMPOUND_NAME: C005
176 RETENTION_TIME: 41.72
177 TOOL_USED: matchms
178 NUM PEAKS: 20
179 218.1386 14009249.0
180 337.0623 88672453.0
181 338.0654 8770055.0
182 353.0361 37061354.0
183 359.0443 48435582.0
184 360.0459 5025128.0
185 375.018 29159485.0
186 376.0216 2740193.0
187 381.0261 13522755.0
188 396.9999 10317665.0
189 417.0027 13822994.0
190 418.9966 4386311.0
191 432.9764 9779399.0
192 438.9851 11307111.0
193 440.9796 3364168.0
194 454.9592 9820452.0
195 456.9603 3774845.0
196 470.9263 3632486.0
197 512.8989 4072570.0
198 572.871 3485486.0
199