Mercurial > repos > recetox > matchms

comparison test-data/filtering/normalise_intensities.msp @ 0:30e680e555d4 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author recetox
date Tue, 22 Mar 2022 16:07:32 +0000
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-1:000000000000 0:30e680e555d4
1 IONMODE: negative
2 SPECTRUMTYPE: Centroid
3 COMPOUND_NAME: C001
4 RETENTION_TIME: 38.74
5 RETENTION_INDEX: None
6 NUM PEAKS: 57
7 138.9121 0.31238713555387226
8 148.9337 0.03093306182282099
9 175.0641 0.8212827951680125
10 186.1095 0.08204982258791635
11 196.8658 0.6559932163262051
12 198.8647 0.6651371915222478
13 200.8848 0.23744477531380626
14 206.9034 0.8013745219687375
15 216.9205 1.0
16 234.0134 0.0782063439003671
17 254.8252 0.7282800074828951
18 256.8215 0.9622769161885076
19 258.8237 0.4763537140000675
20 266.8652 0.30071259242448867
21 268.8537 0.09477374975849262
22 306.9914 0.09719532503059093
23 312.7841 0.30826464301376666
24 316.7777 0.3291912033047409
25 322.8157 0.1937471210787636
26 324.9549 0.2643519782137348
27 334.849 0.12814188059875428
28 342.8093 0.10076000453880525
29 349.9455 0.06288990023828728
30 350.9875 0.18863026217733847
31 351.941 0.06028888882073866
32 366.8281 0.09978532677864431
33 370.7418 0.29948334289140294
34 372.7383 0.5941806076478868
35 382.8218 0.3930228749651156
36 384.8177 0.2548937827568335
37 392.7685 0.33468631642219476
38 413.2664 0.1216236349083192
39 426.7772 0.1665751647616974
40 428.7834 0.262351377128715
41 434.7287 0.3049380667756389
42 436.8161 0.11363104420121628
43 440.7322 0.32516890182380237
44 442.7401 0.25367480687076976
45 450.7016 0.268730177228078
46 460.7076 0.13889274619185038
47 462.7862 0.06512774590050817
48 484.7242 0.13107299809554185
49 486.7743 0.14984380989766222
50 488.6825 0.376229111528872
51 492.744 0.23498572423077985
52 494.8953 0.22046305013846423
53 498.8794 0.20888946475832396
54 500.8484 0.19997396320500985
55 502.7832 0.10941688619559184
56 510.763 0.15302388699601627
57 518.7415 0.13013699218282798
58 546.6093 0.2201034418250904
59 550.6949 0.18721924576097057
60 566.5977 0.15860704680182902
61 612.6927 0.061506545999871196
62 676.6436 0.06080508591528995
63 800.4451 0.08562814917948829
64
65 IONMODE: negative
66 SPECTRUMTYPE: Centroid
67 COMPOUND_NAME: C002
68 RETENTION_TIME: 520.25
69 RETENTION_INDEX: 1234.5
70 NUM PEAKS: 35
71 131.1733 0.0018370867419900284
72 267.2688 0.005686981655625982
73 279.0196 0.0018132970906277511
74 289.6491 0.04332185234360982
75 301.1565 0.014148024487841387
76 309.1649 0.01681316793110052
77 310.1623 0.2751824048272655
78 311.1658 0.012228114653210135
79 312.0296 0.03610959011940033
80 330.6757 0.011801281686240601
81 525.375 1.0
82 526.3783 0.16925822001818533
83 527.3812 0.022027643545069038
84 551.3321 0.10399173449088443
85 552.3348 0.026404532249270578
86 553.3314 0.00243163889393971
87 562.3269 0.0070232353973927655
88 578.2905 0.007060689144739971
89 619.3008 0.004418147454139941
90 624.296 0.010984767633625341
91 813.5403 0.023348169508005768
92 814.5336 0.005465242427736922
93 955.1171 0.0021642368399005527
94 1047.7378 0.1401206216753359
95 1048.7399 0.08476366539149328
96 1049.7432 0.027900654796038715
97 1050.7453 0.006342696149667753
98 1069.7158 0.004727978454800783
99 1074.1979 0.0031698615710057058
100 1075.1968 0.03107427758042852
101 1076.2004 0.009706253222314986
102 1101.6535 0.0018856526994021623
103 1206.3127 0.003483399747305716
104 1216.8041 0.004136052723591693
105 1217.807 0.0033217691254826334
106
107 IONMODE: negative
108 SPECTRUMTYPE: Centroid
109 COMPOUND_NAME: C003
110 RETENTION_TIME: 483.67
111 NUM PEAKS: 26
112 265.2529 0.0027793206039538215
113 266.2564 0.00034733340430054716
114 279.6362 0.0072989959038771346
115 280.6546 0.002163778266032735
116 288.6414 0.049436024927126176
117 378.2093 0.0037436610481220017
118 379.1966 0.0007096996877780199
119 522.3565 1.0
120 523.354 0.29384865685493955
121 549.3267 0.015478600450010918
122 576.2749 0.0018060599048590942
123 577.3074 0.0005756721239330571
124 617.2778 0.0005681454143142512
125 625.4543 0.0009879705613649104
126 796.9808 0.0033198455052339984
127 797.9841 0.0015573701420036753
128 809.9883 0.0030801977705220513
129 810.9916 0.0016141198844341264
130 1043.7028 0.035297475152995465
131 1044.7068 0.020362011126266247
132 1045.706 0.0068462763386867055
133 1046.7131 0.0015906756058816994
134 1058.1594 0.00506614361447774
135 1059.1626 0.0016160049240511426
136 1071.1639 0.0037806052815603864
137 1072.1671 0.0012462539997079428
138
139 IONMODE: negative
140 SPECTRUMTYPE: Centroid
141 COMPOUND_NAME: C004
142 RETENTION_TIME: 473.48
143 NUM PEAKS: 24
144 124.1405 0.0005181964913289414
145 170.2437 9.837442556482469e-05
146 275.6336 0.002226328996889195
147 296.147 0.015137694616192635
148 482.3247 0.011589847063758851
149 483.3283 0.00288178272643532
150 496.34 1.0
151 497.3442 0.2653231515567137
152 498.3462 0.04232013408533278
153 499.3493 0.005420441717160338
154 770.964 0.003915707588825487
155 771.9675 0.0018021637295703144
156 783.9721 0.0007822882222085712
157 784.9749 0.0002880447335267696
158 949.6233 0.0006367701791743273
159 950.6274 0.00029216205711611197
160 991.6726 0.11294353509394345
161 992.6749 0.06067284320350776
162 993.6787 0.01901492598860482
163 994.6801 0.004257539105397458
164 1017.6897 0.013371955835345416
165 1018.6656 0.00958844553208827
166 1019.6555 0.004583362385803359
167 1020.6591 0.0009913747329363162
168
169 IONMODE: negative
170 SPECTRUMTYPE: Centroid
171 COMPOUND_NAME: C005
172 RETENTION_TIME: 41.72
173 NUM PEAKS: 20
174 218.1386 0.15798873862212878
175 337.0623 1.0
176 338.0654 0.09890394032518758
177 353.0361 0.4179579198062785
178 359.0443 0.5462303157441691
179 360.0459 0.0566706776455141
180 375.018 0.3288449119592981
181 376.0216 0.03090241565776916
182 381.0261 0.15250232222627247
183 396.9999 0.1163570494660839
184 417.0027 0.1558882553976487
185 418.9966 0.049466444781898614
186 432.9764 0.11028677643551825
187 438.9851 0.12751548668671656
188 440.9796 0.037939268467062706
189 454.9592 0.11074974998154162
190 456.9603 0.042570661713847026
191 470.9263 0.04096521385282981
192 512.8989 0.04592824335196862
193 572.871 0.03930742730214083
194