view test-data/input.msp @ 22:c8b34df46dae draft

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 04023134d8f28e85927ca293373c506484149ead-dirty
author tomnl
date Fri, 01 Jun 2018 13:41:15 -0400
parents 079bdef733e8
children
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NAME: 1-1-1483
PRECURSORMZ: 70.0658950805664
Comment:
Num Peaks: 8
50.4781379699707	3487.4296875
51.0193099975586	3390.96948242188
53.0031509399414	10011.958984375
53.5898513793945	4252.7880859375
54.3787727355957	3541.5107421875
69.0455169677734	9650.0107421875
70.0660934448242	37168.609375
82.9910659790039	4077.36694335938

NAME: 2-1-1823
PRECURSORMZ: 72.0815277099609
Comment:
Num Peaks: 6
51.773567199707	818.313903808594
54.0346794128418	1247.91137695312
54.6847991943359	967.616882324219
56.050350189209	1780.01037597656
58.4994125366211	975.196228027344
72.0814056396484	1660.50390625

NAME: 2-1-1857
PRECURSORMZ: 72.08154296875
Comment:
Num Peaks: 4
56.0504341125488	1838.78173828125
59.9103507995605	701.556762695312
63.7723731994629	650.224975585938
72.0814590454102	760.228637695312

NAME: 5-1-1606
PRECURSORMZ: 76.0400390625
Comment:
Num Peaks: 4
53.2376174926758	3224.35571289062
60.3291244506836	3193.19482421875
73.7529830932617	3305.61401367188
82.5309600830078	2965.41772460938

NAME: 9-1-177
PRECURSORMZ: 79.0218658447266
Comment:
Num Peaks: 7
53.6282501220703	15316.7431640625
59.967342376709	251727.734375
61.0115814208984	80113.8046875
62.9908714294434	93065.1015625
63.9986305236816	950876.9375
79.0219345092773	33032.984375
95.4936447143555	13826.033203125

NAME: 9-1-184
PRECURSORMZ: 79.0218811035156
Comment:
Num Peaks: 5
59.1125831604004	67799.1953125
59.9673652648926	345613.1875
62.9906845092773	117693.296875
63.9986686706543	1585970.25
80.5974655151367	66719.4609375

NAME: 9-1-212
PRECURSORMZ: 79.0218887329102
Comment:
Num Peaks: 12
53.1700401306152	2441.47143554688
55.1893730163574	2006.07958984375
58.9013671875	2539.39086914062
59.9673500061035	13423.1376953125
61.0115776062012	4831.0986328125
62.9908828735352	3668.52905273438
63.9986190795898	54386.6640625
73.8388671875	2330.30126953125
78.5768051147461	2563.25
79.0221328735352	2581.44604492188
96.8009872436523	2530.70141601562
99.6652908325195	2961.3095703125

NAME: 11-1-1284
PRECURSORMZ: 79.9903564453125
Comment:
Num Peaks: 3
51.6917915344238	584.212829589844
53.0398750305176	649.807922363281
97.3154754638672	596.341003417969

NAME: 19-1-1497
PRECURSORMZ: 86.060661315918
Comment:
Num Peaks: 4
53.0031318664551	9658.7939453125
53.1939277648926	1998.81518554688
80.3447494506836	2044.23645019531
101.307479858398	2181.85522460938

NAME: 19-1-1498
PRECURSORMZ: 86.0606307983398
Comment:
Num Peaks: 11
52.6782836914062	1061.12646484375
53.0032196044922	15176.8583984375
53.1121788024902	1193.6044921875
53.9984169006348	2790.28930664062
54.0287094116211	999.250427246094
56.7024726867676	1171.42797851562
69.0346069335938	1878.03894042969
72.9083633422852	1256.455078125
74.0740356445312	1324.07055664062
80.5324630737305	1329.61022949219
91.0167770385742	1362.0029296875

NAME: 19-1-1500
PRECURSORMZ: 86.0606536865234
Comment:
Num Peaks: 5
53.0031509399414	29580.330078125
55.3490409851074	4989.64990234375
61.990592956543	4089.9619140625
63.2290992736816	4168.97412109375
67.6647109985352	5392.48779296875