Mercurial > repos > recetox > matchms_filtering

comparison test-data/out_matchms_remove_key.msp @ 12:a4661ff81aa4 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
author recetox
date Mon, 04 Dec 2023 19:12:43 +0000
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11:36a53917818d 12:a4661ff81aa4
1 NAME:C001
2 RETENTIONTIME:38.74
3 RETENTIONINDEX: -1
4 SPECTRUMTYPE:Centroid
5 Num Peaks:57
6 216.9205 32607700
7 256.8215 31377637
8 175.0641 26780143
9 206.9034 26130980
10 254.8252 23747536
11 198.8647 21688594
12 196.8658 21390430
13 372.7383 19374863
14 258.8237 15532799
15 382.8218 12815572
16 488.6825 12267966
17 392.7685 10913351
18 316.7777 10734168
19 440.7322 10603010
20 138.9121 10186226
21 312.7841 10051801
22 434.7287 9943329
23 266.8652 9805546
24 370.7418 9765463
25 450.7016 8762673
26 324.9549 8619910
27 428.7834 8554675
28 384.8177 8311500
29 442.7401 8271752
30 200.8848 7742528
31 492.744 7662344
32 494.8953 7188793
33 546.6093 7177067
34 498.8794 6811405
35 500.8484 6520691
36 322.8157 6317648
37 350.9875 6150799
38 550.6949 6104789
39 426.7772 5431633
40 566.5977 5171811
41 510.763 4989757
42 486.7743 4886062
43 460.7076 4528973
44 484.7242 4273989
45 518.7415 4243468
46 334.849 4178412
47 413.2664 3965867
48 436.8161 3705247
49 502.7832 3567833
50 342.8093 3285552
51 366.8281 3253770
52 306.9914 3169316
53 268.8537 3090354
54 800.4451 2792137
55 186.1095 2675456
56 234.0134 2550129
57 462.7862 2123666
58 349.9455 2050695
59 612.6927 2005587
60 676.6436 1982714
61 351.941 1965882
62 148.9337 1008656
63
64 NAME:C002
65 RETENTIONTIME:520.25
66 RETENTIONINDEX: 1234.5
67 SPECTRUMTYPE:Centroid
68 Num Peaks:35
69 525.375 1073323842
70 310.1623 295359836
71 526.3783 181668883
72 1047.7378 150394804
73 551.3321 111616808
74 1048.7399 90978863
75 289.6491 46498377
76 312.0296 38757284
77 1075.1968 33352763
78 1049.7432 29946438
79 552.3348 28340614
80 813.5403 25060147
81 527.3812 23642795
82 309.1649 18045974
83 301.1565 15185412
84 311.1658 13124727
85 330.6757 12666597
86 624.296 11790213
87 1076.2004 10417953
88 578.2905 7578406
89 562.3269 7538206
90 1050.7453 6807767
91 267.2688 6103973
92 814.5336 5865975
93 1069.7158 5074652
94 619.3008 4742103
95 1216.8041 4439324
96 1206.3127 3738816
97 1217.807 3565334
98 1074.1979 3402288
99 553.3314 2609936
100 955.1171 2322927
101 1101.6535 2023916
102 131.1733 1971789
103 279.0196 1946255
104
105 NAME:C003
106 RETENTIONTIME:483.67
107 SPECTRUMTYPE:Centroid
108 Num Peaks:26
109 522.3565 4089569222
110 523.354 1201714423
111 288.6414 202172046
112 1043.7028 144351468
113 1044.7068 83271854
114 549.3267 63300808
115 279.6362 29849749
116 1045.706 27998321
117 1058.1594 20718345
118 1071.1639 15461047
119 378.2093 15309961
120 796.9808 13576738
121 809.9883 12596682
122 265.2529 11366224
123 280.6546 8848921
124 576.2749 7386007
125 1059.1626 6608764
126 810.9916 6601055
127 1046.7131 6505178
128 797.9841 6368973
129 1072.1671 5096642
130 625.4543 4040374
131 379.1966 2902366
132 577.3074 2354251
133 617.2778 2323470
134 266.2564 1420444
135
136 NAME:C004
137 RETENTIONTIME:473.48
138 SPECTRUMTYPE:Centroid
139 Num Peaks:24
140 496.34 12577588056
141 497.3442 3337125302
142 991.6726 1420557258
143 992.6749 763118028
144 498.3462 532285213
145 993.6787 239161906
146 296.147 190395687
147 1017.6897 168186952
148 482.3247 145772322
149 1018.6656 120599518
150 499.3493 68176083
151 1019.6555 57647644
152 994.6801 53549573
153 770.964 49250157
154 483.3283 36245876
155 275.6336 28001849
156 771.9675 22666873
157 1020.6591 12469103
158 783.9721 9839299
159 949.6233 8009033
160 124.1405 6517662
161 950.6274 3674694
162 784.9749 3622908
163 170.2437 1237313
164
165 NAME:C005
166 RETENTIONTIME:41.72
167 SPECTRUMTYPE:Centroid
168 Num Peaks:20
169 337.0623 88672453
170 359.0443 48435582
171 353.0361 37061354
172 375.018 29159485
173 218.1386 14009249
174 417.0027 13822994
175 381.0261 13522755
176 438.9851 11307111
177 396.9999 10317665
178 454.9592 9820452
179 432.9764 9779399
180 338.0654 8770055
181 360.0459 5025128
182 418.9966 4386311
183 512.8989 4072570
184 456.9603 3774845
185 470.9263 3632486
186 572.871 3485486
187 440.9796 3364168
188 376.0216 2740193