comparison test-data/output.msp @ 0:ef51824f6d04 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2

0:ef51824f6d04

NAME: Lindane
Num Peaks: 49
95.953354 29.195388847147174971
96.956708 0.668804095247536257
96.959630 0.006270038392945652
97.950404 18.872816291174281389
97.960062 0.002090012797648551
98.953758 0.408597509163542982
98.956680 0.006270038392945652
99.947454 3.027383551460257394
99.957112 0.001045006398824275
100.950808 0.060610371892150218
100.953730 0.001045006398824275
112.007977 100.000000000000000000
113.011331 6.469344248109893947
113.014253 0.062015503068284489
114.005027 31.968992563911168503
114.014685 0.191684279973595856
114.017607 0.002818886409876120
115.008381 2.170542578675819456
115.011303 0.016913318459256720
116.011735 0.056377728197522396
116.014657 0.002818886409876120
117.015089 0.002818886409876120
121.969004 48.616737474503565863
122.972358 2.314913873279450307
122.975280 0.028382084687048212
123.966054 31.214972837163390551
123.975712 0.030155965625322630
123.978634 0.003547760585881026
124.969408 1.333958011267293520
124.972330 0.010643281757643079
125.963104 4.931387222118633673
125.972762 0.017738802929405131
126.966458 0.184483555628484647
126.969380 0.005321640878821540
127.969812 0.001773880292940513
147.984654 75.667375851606607284
148.988008 4.978153862789445938
148.990930 0.042283303452986920
149.981704 48.524317372305198148
149.991362 0.157857662942868432
149.994284 0.002818886691764789
150.985058 3.038759966527995626
150.987980 0.036645528018447289
151.978754 7.912614881227955976
151.988412 0.087385490521223547
151.991334 0.005637773383529577
152.982108 0.467935188781944900
152.985030 0.002818886691764789
153.985462 0.019732207867858554