Mercurial > repos > recetox > matchms

comparison test-data/filtering/input.msp @ 10:c3dd958cc4a5 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 9bc547872c98a9c13c561d15e8990fe82bdc0e72"
author recetox
date Fri, 28 Jan 2022 16:22:06 +0000
parents
children ba9410f612bc
comparison
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9:f06923bdd2f2 10:c3dd958cc4a5
1 NAME:C001
2 IONMODE:Negative
3 RETENTIONTIME:38.74
4 RETENTIONINDEX:
5 SPECTRUMTYPE:Centroid
6 Num Peaks:57
7 216.9205 32607700
8 256.8215 31377637
9 175.0641 26780143
10 206.9034 26130980
11 254.8252 23747536
12 198.8647 21688594
13 196.8658 21390430
14 372.7383 19374863
15 258.8237 15532799
16 382.8218 12815572
17 488.6825 12267966
18 392.7685 10913351
19 316.7777 10734168
20 440.7322 10603010
21 138.9121 10186226
22 312.7841 10051801
23 434.7287 9943329
24 266.8652 9805546
25 370.7418 9765463
26 450.7016 8762673
27 324.9549 8619910
28 428.7834 8554675
29 384.8177 8311500
30 442.7401 8271752
31 200.8848 7742528
32 492.744 7662344
33 494.8953 7188793
34 546.6093 7177067
35 498.8794 6811405
36 500.8484 6520691
37 322.8157 6317648
38 350.9875 6150799
39 550.6949 6104789
40 426.7772 5431633
41 566.5977 5171811
42 510.763 4989757
43 486.7743 4886062
44 460.7076 4528973
45 484.7242 4273989
46 518.7415 4243468
47 334.849 4178412
48 413.2664 3965867
49 436.8161 3705247
50 502.7832 3567833
51 342.8093 3285552
52 366.8281 3253770
53 306.9914 3169316
54 268.8537 3090354
55 800.4451 2792137
56 186.1095 2675456
57 234.0134 2550129
58 462.7862 2123666
59 349.9455 2050695
60 612.6927 2005587
61 676.6436 1982714
62 351.941 1965882
63 148.9337 1008656
64
65 NAME:C002
66 IONMODE:Negative
67 RETENTIONTIME:520.25
68 RETENTIONINDEX:
69 SPECTRUMTYPE:Centroid
70 Num Peaks:35
71 525.375 1073323842
72 310.1623 295359836
73 526.3783 181668883
74 1047.7378 150394804
75 551.3321 111616808
76 1048.7399 90978863
77 289.6491 46498377
78 312.0296 38757284
79 1075.1968 33352763
80 1049.7432 29946438
81 552.3348 28340614
82 813.5403 25060147
83 527.3812 23642795
84 309.1649 18045974
85 301.1565 15185412
86 311.1658 13124727
87 330.6757 12666597
88 624.296 11790213
89 1076.2004 10417953
90 578.2905 7578406
91 562.3269 7538206
92 1050.7453 6807767
93 267.2688 6103973
94 814.5336 5865975
95 1069.7158 5074652
96 619.3008 4742103
97 1216.8041 4439324
98 1206.3127 3738816
99 1217.807 3565334
100 1074.1979 3402288
101 553.3314 2609936
102 955.1171 2322927
103 1101.6535 2023916
104 131.1733 1971789
105 279.0196 1946255
106
107 NAME:C003
108 IONMODE:Negative
109 RETENTIONTIME:483.67
110 RETENTIONINDEX:
111 SPECTRUMTYPE:Centroid
112 Num Peaks:26
113 522.3565 4089569222
114 523.354 1201714423
115 288.6414 202172046
116 1043.7028 144351468
117 1044.7068 83271854
118 549.3267 63300808
119 279.6362 29849749
120 1045.706 27998321
121 1058.1594 20718345
122 1071.1639 15461047
123 378.2093 15309961
124 796.9808 13576738
125 809.9883 12596682
126 265.2529 11366224
127 280.6546 8848921
128 576.2749 7386007
129 1059.1626 6608764
130 810.9916 6601055
131 1046.7131 6505178
132 797.9841 6368973
133 1072.1671 5096642
134 625.4543 4040374
135 379.1966 2902366
136 577.3074 2354251
137 617.2778 2323470
138 266.2564 1420444
139
140 NAME:C004
141 IONMODE:Negative
142 RETENTIONTIME:473.48
143 RETENTIONINDEX:
144 SPECTRUMTYPE:Centroid
145 Num Peaks:24
146 496.34 12577588056
147 497.3442 3337125302
148 991.6726 1420557258
149 992.6749 763118028
150 498.3462 532285213
151 993.6787 239161906
152 296.147 190395687
153 1017.6897 168186952
154 482.3247 145772322
155 1018.6656 120599518
156 499.3493 68176083
157 1019.6555 57647644
158 994.6801 53549573
159 770.964 49250157
160 483.3283 36245876
161 275.6336 28001849
162 771.9675 22666873
163 1020.6591 12469103
164 783.9721 9839299
165 949.6233 8009033
166 124.1405 6517662
167 950.6274 3674694
168 784.9749 3622908
169 170.2437 1237313
170
171 NAME:C005
172 IONMODE:Negative
173 RETENTIONTIME:41.72
174 RETENTIONINDEX:
175 SPECTRUMTYPE:Centroid
176 Num Peaks:20
177 337.0623 88672453
178 359.0443 48435582
179 353.0361 37061354
180 375.018 29159485
181 218.1386 14009249
182 417.0027 13822994
183 381.0261 13522755
184 438.9851 11307111
185 396.9999 10317665
186 454.9592 9820452
187 432.9764 9779399
188 338.0654 8770055
189 360.0459 5025128
190 418.9966 4386311
191 512.8989 4072570
192 456.9603 3774845
193 470.9263 3632486
194 572.871 3485486
195 440.9796 3364168
196 376.0216 2740193