Mercurial > repos > tomnl > deconrank
changeset 8:00ce47ca8379 draft
planemo upload for repository https://github.com/computational-metabolomics/dma-tools-galaxy commit fe424320c0b41d5eb18ed36892750ee9ae41bc0b-dirty
| author | tomnl |
|---|---|
| date | Fri, 04 May 2018 06:30:44 -0400 |
| parents | 1e1913bf4c21 |
| children | 96b0439ff692 |
| files | deconrank.xml test-data/XcaliburAutoInput.tsv test-data/scores.tsv |
| diffstat | 3 files changed, 136 insertions(+), 135 deletions(-) [+] |
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--- a/deconrank.xml Fri May 04 05:56:10 2018 -0400 +++ b/deconrank.xml Fri May 04 06:30:44 2018 -0400 @@ -1,7 +1,7 @@ -<tool id="deconrank" name="deconrank" version="0.3.6"> +<tool id="deconrank" name="deconrank" version="0.3.8"> <description>Deconvolute adducts and isotopes then score and rank for fragmentation</description> <requirements> - <requirement type="package" version="0.0.30">deconrank</requirement> + <requirement type="package" version="0.1.1">deconrank</requirement> </requirements> <stdio> <exit_code range="1:" />
--- a/test-data/XcaliburAutoInput.tsv Fri May 04 05:56:10 2018 -0400 +++ b/test-data/XcaliburAutoInput.tsv Fri May 04 06:30:44 2018 -0400 @@ -1,1 +1,2 @@ -C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\templates\DMA_Pos_MS_MSMS_MSn_Final_v3.meth C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\targets\target.tsv 14.4 10.4 C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\methods\dataset_1n.meth \ No newline at end of file +meth_template target_ex end_time_min hcd_total_time_min method_ex +'C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\templates\Pos_MSMS_MSn.meth' 'C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\targets\camera_annotated_peaklist\camera_annotated_peaklist.tsv' 14.4 10.4 'C:\Documents and Settings\XPMUser\Desktop\XcaliburAuto\methods\camera_annotated_peaklist_MSn.meth'
--- a/test-data/scores.tsv Fri May 04 05:56:10 2018 -0400 +++ b/test-data/scores.tsv Fri May 04 06:30:44 2018 -0400 @@ -1,133 +1,133 @@ peakID mz intensity isotopes adduct groupid bestAdductScore clustn medianPurity intp addp clustnp pp intensityw adductw clustnw purityw totalS excluded excludedFinal -93 227.11393617300001 1703845.4386 [6][M]+ [M+H]+ 226.106431527 19 1.0 9.0 0.89213651041429398 21.29266034202859 100.0 100.0 89.213651041429401 6.3877981026085768 30.0 20.0 17.842730208285882 74.230528310894471 0 0 -106 258.11005415 1115782.48355 [8][M]+ [M+H]+ 257.102812544 62 1.0 7.0 1.0 13.44486184592823 100.0 75.0 100.0 4.0334585537784688 30.0 15.0 20.0 69.033458553778473 0 0 -30 118.086249301 2757662.51425 [2][M]+ [M+H]+ 117.079749819 26 1.0 4.0 1.0 35.35602548079639 100.0 37.5 100.0 10.606807644238916 30.0 7.5 20.0 68.106807644238913 0 0 -41 138.05500284799999 1378587.4254399999 [3][M]+ [M+H]+ 137.046008617 32 1.0 6.0 0.939777143694279 16.952037752896771 100.0 62.5 93.9777143694279 5.0856113258690314 30.0 12.5 18.79554287388558 66.381154199754604 0 0 -59 162.112529688 2485050.3179799998 [4][M]+ [M+H]+ 161.105236728 40 1.0 3.0 1.0 31.717970123739558 100.0 25.0 100.0 9.5153910371218675 30.0 5.0 20.0 64.515391037121873 0 0 -66 175.11901614499999 7601661.3377200002 [5][M]+ 46 8.0 2.0 1.0 100.0 30.0 12.5 100.0 30.0 9.0 2.5 20.0 61.5 0 0 -7 84.080782051499995 140127.58283100001 [M+H]+ 83.0757855264 4 1.0 7.0 0.55012909895163398 0.4245840052257841 100.0 75.0 55.012909895163396 0.12737520156773521 30.0 15.0 11.00258197903268 56.129957180600421 0 0 -85 213.07488130300001 338210.63692399999 [M+H]+ 212.067595248 53 1.0 2.0 1.0 3.0680354939900081 100.0 12.5 100.0 0.92041064819700236 30.0 2.5 20.0 53.420410648197006 0 0 -98 238.04512725000001 137101.65568699999 [M+NH4]+ 220.011292005 [M+H]+ 237.037818099 63 1.0 2.0 1.0 0.38420250136456313 100.0 12.5 100.0 0.11526075040936894 30.0 2.5 20.0 52.615260750409369 0 0 -88 217.179795222 108312.020173 [M+H]+ 216.175933806 55 1.0 7.0 0.338242133738475 0.0 100.0 75.0 33.824213373847499 0.0 30.0 15.0 6.7648426747695005 51.764842674769497 1 1 -91 221.01856392299999 259831.16276000001 [M+H]+ 220.011292005 58 1.0 2.0 0.92464891559391704 2.0220483013142228 100.0 12.5 92.464891559391702 0.60661449039426685 30.0 2.5 18.492978311878343 51.59959280227261 0 0 -70 178.058702837 256024.95929299999 [M+H]+ 177.051433819 47 1.0 3.0 0.79933238018409103 1.9712538794114947 100.0 25.0 79.933238018409099 0.59137616382344838 30.0 5.0 15.986647603681821 51.578023767505265 0 0 -45 146.117592527 683848.08662299998 [M+H+NH4]2+ 273.200318137 33 2.0 2.0 0.92676881862077298 7.6806250724529912 90.0 12.5 92.676881862077295 2.3041875217358974 27.0 2.5 18.53537637241546 50.339563894151354 0 0 -5 75.091683638700005 204270.93887099999 [M+NH4]+ 57.0573988997 1 1.0 5.0 0.48321327292878302 1.2805878203661911 100.0 50.0 48.321327292878301 0.38417634610985735 30.0 10.0 9.6642654585756613 50.048441804685524 0 0 -63 168.076780942 126403.997862 [M+H+NH4]2+ 317.107842953 43 2.0 2.0 1.0 0.24144046837152577 90.0 12.5 100.0 0.072432140511457729 27.0 2.5 20.0 49.572432140511459 0 0 -54 158.964093617 153295.04806100001 [M+Na]+ 135.974832386 [M+H]+ 157.956786205 10 1.0 4.0 0.54927067510035199 0.60030603114503567 100.0 37.5 54.927067510035201 0.18009180934351068 30.0 7.5 10.985413502007042 48.66550531135055 0 0 -18 104.106921012 4330923.8936400004 [1][M]+ 15 8.0 2.0 1.0 56.351461736596335 30.0 12.5 100.0 16.905438520978901 9.0 2.5 20.0 48.405438520978905 0 0 -28 116.98593213300001 339563.88020800002 [M+H]+ 115.980254666 24 1.0 2.0 0.736239003902325 3.086094751962023 100.0 12.5 73.623900390232507 0.9258284255886069 30.0 2.5 14.724780078046502 48.150608503635105 0 0 -65 169.09477126799999 311290.04632700002 [M+H]+ 168.087492769 45 1.0 3.0 0.43432294371643299 2.7087757096641836 100.0 25.0 43.432294371643302 0.81263271289925509 30.0 5.0 8.686458874328661 44.499091587227923 0 0 -48 148.06045962600001 116024.97526000001 [M+H]+ 147.056483867 34 1.0 2.0 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