Mercurial > repos > computational-metabolomics > dimspy_process_scans

comparison test-data/batch04_QC18_rep03_282.txt @ 1:deafa30d6570 draft

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"planemo upload for repository https://github.com/computational-metabolomics/dimspy-galaxy commit 680116d0cf6a6d7246cba655452dea43269aeba4"
author computational-metabolomics
date Tue, 28 Apr 2020 17:32:59 -0400
parents 62c4813fbe7a
children
comparison
equal deleted inserted replaced
0:62c4813fbe7a 1:deafa30d6570
1 mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag rsd_flag flags 1 mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag rsd_flag flags
2 98.9955018765 82253.4171875 32.3056045472 10 1.0 6.15287346541 10.0 1.0 1 1 1 1 2 98.99550187649837 82253.4171875 32.305749203822046 10 1.0 6.152873465410849 10.0 1.0 1 1 1 1
3 101.752816542 25891.5410156 10.1742255293 1 0.1 nan 1.0 1.0 1 0 0 0 3 101.75281654215874 25891.541015625 10.174225529257251 1 0.1 nan 1.0 1.0 1 0 0 0
4 101.754218528 25756.6875 10.3110174589 1 0.1 nan 1.0 1.0 1 0 0 0 4 101.75421852758004 25756.6875 10.31101745894994 1 0.1 nan 1.0 1.0 1 0 0 0
5 101.754919587 25550.6679688 10.2443423925 1 0.1 nan 1.0 1.0 1 0 0 0 5 101.75491958744139 25550.66796875 10.244342392546546 1 0.1 nan 1.0 1.0 1 0 0 0
6 101.756286448 28137.671875 11.0568551849 1 0.1 nan 1.0 1.0 1 0 0 0 6 101.75628644815933 28137.671875 11.056855184931843 1 0.1 nan 1.0 1.0 1 0 0 0
7 101.761808201 26206.2382812 10.5071882309 1 0.1 nan 1.0 1.0 1 0 0 0 7 101.76180820110454 26206.23828125 10.507188230935299 1 0.1 nan 1.0 1.0 1 0 0 0
8 101.764257907 31043.203125 11.902539427 1 0.1 nan 1.0 1.0 1 0 0 0 8 101.76425790652631 31043.203125 11.90253942700459 1 0.1 nan 1.0 1.0 1 0 0 0
9 101.764709916 28157.2539062 10.7816060363 1 0.1 nan 1.0 1.0 1 0 0 0 9 101.76470991591839 28157.25390625 10.781945708713678 1 0.1 nan 1.0 1.0 1 0 0 0
10 101.76604175 26935.96875 10.7815407996 1 0.1 nan 1.0 1.0 1 0 0 0 10 101.76604174952679 26935.96875 10.781540799628191 1 0.1 nan 1.0 1.0 1 0 0 0
11 101.773779191 32049.0517578 12.5003202925 2 0.2 30.3025137535 2.0 1.0 1 0 0 0 11 101.7737791914113 32049.0517578125 12.500320292471478 2 0.2 30.302513753542403 2.0 1.0 1 0 0 0
12 101.774853717 29703.9023438 11.3738283526 1 0.1 nan 1.0 1.0 1 0 0 0 12 101.77485371709393 29703.90234375 11.374186682890862 1 0.1 nan 1.0 1.0 1 0 0 0
13 101.775724897 32451.8222656 12.801719132 2 0.2 2.45998433846 2.0 1.0 1 0 1 0 13 101.77572489716924 32451.822265625 12.801719132029227 2 0.2 2.4599843384632107 2.0 1.0 1 0 1 0
14 101.775989361 30041.4648438 12.0263162139 1 0.1 nan 1.0 1.0 1 0 0 0 14 101.77598936126569 30041.46484375 12.026316213850757 1 0.1 nan 1.0 1.0 1 0 0 0
15 101.776744944 26077.7275391 10.2208167819 2 0.2 3.93440061251 2.0 1.0 1 0 1 0 15 101.77674494415504 26077.7275390625 10.220816781865171 2 0.2 3.9344006125122717 2.0 1.0 1 0 1 0
16 101.777280118 30877.4101562 12.3591640782 1 0.1 nan 1.0 1.0 1 0 0 0 16 101.77728011777414 30877.41015625 12.359164078197976 1 0.1 nan 1.0 1.0 1 0 0 0
17 101.778190548 25465.5390625 10.2595806438 1 0.1 nan 1.0 1.0 1 0 0 0 17 101.77819054818559 25465.5390625 10.259580643812813 1 0.1 nan 1.0 1.0 1 0 0 0
18 101.778534635 31637.2353516 12.2728136594 2 0.2 17.3818789728 2.0 1.0 1 0 1 0 18 101.77853463491357 31637.2353515625 12.272893503770604 2 0.2 17.381878972750833 2.0 1.0 1 0 1 0
19 101.778761095 33820.4423828 13.2334501846 2 0.2 6.3727856004 2.0 1.0 1 0 1 0 19 101.77876109462117 33820.4423828125 13.233450184620548 2 0.2 6.3727856003971475 2.0 1.0 1 0 1 0
20 101.779056709 28076.9778646 11.2712399148 3 0.3 10.1134357483 3.0 1.0 1 0 1 0 20 101.779056708671 28076.977864583332 11.271239914777924 3 0.3 10.113435748301946 3.0 1.0 1 0 1 0
21 101.779390808 27492.5039062 10.5712247507 2 0.2 2.45000939101 2.0 1.0 1 0 1 0 21 101.7793908080242 27492.50390625 10.571305228211115 2 0.2 2.4500093910057172 2.0 1.0 1 0 1 0
22 101.779677606 32023.4150391 12.5620266032 2 0.2 10.7328284099 2.0 1.0 1 0 1 0 22 101.77967760614493 32023.4150390625 12.56220509985491 2 0.2 10.73282840991979 2.0 1.0 1 0 1 0
23 101.78001236 27727.2246094 11.0990509128 2 0.2 1.92365708888 2.0 1.0 1 0 1 0 23 101.78001236042573 27727.224609375 11.099050912784744 2 0.2 1.9236570888799696 2.0 1.0 1 0 1 0
24 101.780272242 26846.563151 10.6910807097 3 0.3 5.50913314507 3.0 1.0 1 0 1 0 24 101.78027224195671 26846.563151041668 10.691080709709274 3 0.3 5.509133145067282 3.0 1.0 1 0 1 0
25 101.78077572 36819.7470703 14.3204001725 2 0.2 38.3451569333 2.0 1.0 1 0 0 0 25 101.78077572015863 36819.7470703125 14.320477391686417 2 0.2 38.345156933307436 2.0 1.0 1 0 0 0
26 101.781204761 32145.9348958 12.5195940638 3 0.3 11.4655949358 3.0 1.0 1 0 1 0 26 101.78120476075713 32145.934895833332 12.519740357815222 3 0.3 11.465594935810158 3.0 1.0 1 0 1 0
27 101.781513069 28867.2441406 11.6300628272 1 0.1 nan 1.0 1.0 1 0 0 0 27 101.78151306875947 28867.244140625 11.630062827199382 1 0.1 nan 1.0 1.0 1 0 0 0
28 101.781797591 35060.6608073 13.8008856775 3 0.3 40.1782658178 3.0 1.0 1 0 0 0 28 101.78179759121899 35060.660807291664 13.800885677542205 3 0.3 40.178265817849976 3.0 1.0 1 0 0 0
29 101.782113685 36558.3398438 14.2900247336 2 0.2 3.13333815923 2.0 1.0 1 0 1 0 29 101.78211368490322 36558.33984375 14.290024733633274 2 0.2 3.133338159234976 2.0 1.0 1 0 1 0
30 101.782446362 28779.1914062 11.1856770542 3 0.3 7.85103265396 3.0 1.0 1 0 1 0 30 101.78244636208346 28779.19140625 11.1857864944101 3 0.3 7.851032653962458 3.0 1.0 1 0 1 0
31 101.78288279 26801.1074219 10.2623282271 1 0.1 nan 1.0 1.0 1 0 0 0 31 101.78288278972066 26801.107421875 10.262651539748266 1 0.1 nan 1.0 1.0 1 0 0 0
32 101.783146014 32216.6513672 12.9054074174 2 0.2 23.4075007222 2.0 1.0 1 0 0 0 32 101.78314601443273 32216.6513671875 12.90540741736862 2 0.2 23.40750072223838 2.0 1.0 1 0 0 0
33 101.783476673 38640.4227431 15.1631323982 9 0.9 12.2442076431 10.0 0.888888888889 1 1 1 1 33 101.78347667254246 38640.422743055555 15.163206305986794 9 0.9 12.244207643081218 10.0 0.8888888888888888 1 1 1 1
34 101.783915992 43691.8046875 16.8845045315 3 0.3 9.34928612506 3.0 1.0 1 0 1 0 34 101.7839159920403 43691.8046875 16.884663725964568 3 0.3 9.349286125062713 3.0 1.0 1 0 1 0
35 101.784244295 39742.3022461 15.3801062435 4 0.4 31.5807320617 4.0 1.0 1 0 0 0 35 101.7842442950093 39742.30224609375 15.380323881542076 4 0.4 31.58073206166836 4.0 1.0 1 0 0 0
36 101.78460321 30616.3417969 11.9643108351 3 0.3 14.4900786959 3.0 1.0 1 0 1 0 36 101.78460321006457 30616.341796875 11.964429199663911 3 0.3 14.490078695946865 3.0 1.0 1 0 1 0
37 101.784866539 28967.40625 11.4873818986 4 0.4 15.2991460899 4.0 1.0 1 0 1 0 37 101.78486653909097 28967.40625 11.487420915713416 4 0.4 15.299146089949433 4.0 1.0 1 0 1 0
38 101.785289264 43221.4348958 16.8407428722 3 0.3 9.33429414466 3.0 1.0 1 0 1 0 38 101.78528926381522 43221.434895833336 16.84083270906818 3 0.3 9.33429414466436 3.0 1.0 1 0 1 0
39 101.785663768 29719.4824219 11.8472199406 3 0.3 9.50176715786 3.0 1.0 1 0 1 0 39 101.78566376799364 29719.482421875 11.847219940571549 3 0.3 9.501767157857177 3.0 1.0 1 0 1 0
40 101.786322175 35760.6630859 14.2341880429 2 0.2 38.6535556526 2.0 1.0 1 0 0 0 40 101.7863221746516 35760.6630859375 14.234188042945016 2 0.2 38.6535556525915 2.0 1.0 1 0 0 0
41 101.786704788 33950.859375 13.0173887232 1 0.1 nan 1.0 1.0 1 0 0 0 41 101.78670478776876 33950.859375 13.017388723207858 1 0.1 nan 1.0 1.0 1 0 0 0
42 101.786934254 26839.0322266 10.7516776602 2 0.2 2.23628380649 2.0 1.0 1 0 1 0 42 101.78693425416431 26839.0322265625 10.751677660207772 2 0.2 2.236283806493207 2.0 1.0 1 0 1 0
43 101.787212144 32929.0423177 13.0572346873 3 0.3 20.5580011515 3.0 1.0 1 0 0 0 43 101.78721214414871 32929.042317708336 13.057234687275502 3 0.3 20.558001151490508 3.0 1.0 1 0 0 0
44 101.787808071 27011.0058594 10.6003807255 2 0.2 10.2168326905 2.0 1.0 1 0 1 0 44 101.78780807116726 27011.005859375 10.60038072545155 2 0.2 10.216832690536632 2.0 1.0 1 0 1 0
45 101.788098057 30159.046224 11.6886824307 3 0.3 9.65353731861 3.0 1.0 1 0 1 0 45 101.78809805710118 30159.046223958332 11.688744192228718 3 0.3 9.653537318610022 3.0 1.0 1 0 1 0
46 101.788369395 37268.5898438 14.4937470306 1 0.1 nan 1.0 1.0 1 0 0 0 46 101.78836939515374 37268.58984375 14.493747030556358 1 0.1 nan 1.0 1.0 1 0 0 0
47 101.788681443 30905.546875 12.4140841201 2 0.2 8.38064828185 2.0 1.0 1 0 1 0 47 101.78868144270793 30905.546875 12.414084120060547 2 0.2 8.380648281851947 2.0 1.0 1 0 1 0
48 101.789128193 29272.2490234 11.5572063683 2 0.2 5.10028785284 2.0 1.0 1 0 1 0 48 101.78912819299099 29272.2490234375 11.557206368259145 2 0.2 5.1002878528407525 2.0 1.0 1 0 1 0
49 101.789415985 31517.4433594 12.617185682 1 0.1 nan 1.0 1.0 1 0 0 0 49 101.78941598493371 31517.443359375 12.617185681970227 1 0.1 nan 1.0 1.0 1 0 0 0
50 101.789645416 25801.3251953 10.2439643001 2 0.2 2.15481029691 2.0 1.0 1 0 1 0 50 101.78964541645652 25801.3251953125 10.24396430006926 2 0.2 2.154810296909051 2.0 1.0 1 0 1 0
51 101.790781935 36028.90625 13.795715818 1 0.1 nan 1.0 1.0 1 0 0 0 51 101.7907819353442 36028.90625 13.796150449373508 1 0.1 nan 1.0 1.0 1 0 0 0
52 101.793184247 25052.71875 10.0292019471 1 0.1 nan 1.0 1.0 1 0 0 0 52 101.7931842470921 25052.71875 10.029201947083163 1 0.1 nan 1.0 1.0 1 0 0 0
53 101.793484069 32728.8242188 12.5488377953 1 0.1 nan 1.0 1.0 1 0 0 0 53 101.7934840691669 32728.82421875 12.548837795332197 1 0.1 nan 1.0 1.0 1 0 0 0
54 101.794045685 32714.2304688 12.4404229972 1 0.1 nan 1.0 1.0 1 0 0 0 54 101.79404568497512 32714.23046875 12.440611261396718 1 0.1 nan 1.0 1.0 1 0 0 0
55 103.038951099 31420.7470703 12.2831932994 8 0.8 11.2271312432 8.0 1.0 1 1 1 1 55 103.03895109909854 31420.7470703125 12.283266456671875 8 0.8 11.227131243248941 8.0 1.0 1 1 1 1
56 104.106972356 34718.547309 13.6684608676 9 0.9 9.50979831187 9.0 1.0 1 1 1 1 56 104.10697235621672 34718.54730902778 13.668523334525961 9 0.9 9.50979831186906 9.0 1.0 1 1 1 1
57 106.950558915 25346.8046875 10.2117448257 1 0.1 nan 1.0 1.0 1 0 0 0 57 106.95055891529337 25346.8046875 10.211744825669891 1 0.1 nan 1.0 1.0 1 0 0 0
58 112.052301408 121319.276563 47.6505799697 10 1.0 7.93128740997 10.0 1.0 1 1 1 1 58 112.05230140820306 121319.2765625 47.65080372095247 10 1.0 7.931287409967501 10.0 1.0 1 1 1 1
59 113.020902661 25184.5585938 10.0819805868 1 0.1 nan 1.0 1.0 1 0 0 0 59 113.02090266102176 25184.55859375 10.081980586832218 1 0.1 nan 1.0 1.0 1 0 0 0
60 114.066180532 56345.478125 22.1370412711 10 1.0 8.12715406759 10.0 1.0 1 1 1 1 60 114.06618053247448 56345.478125 22.137134040884284 10 1.0 8.127154067593125 10.0 1.0 1 1 1 1
61 115.036560507 30803.1625434 12.1274953891 9 0.9 10.4745025738 9.0 1.0 1 1 1 1 61 115.03656050654088 30803.162543402777 12.12755874936473 9 0.9 10.474502573829398 9.0 1.0 1 1 1 1
62 116.070603124 30844.40625 12.3861221581 2 0.2 0.584156638389 2.0 1.0 1 0 1 0 62 116.07060312380597 30844.40625 12.386122158149872 2 0.2 0.5841566383891639 2.0 1.0 1 0 1 0
63 118.085683253 27788.3974609 10.7229360318 2 0.2 1.18756326898 2.0 1.0 1 0 1 0 63 118.08568325295244 27788.3974609375 10.723105050612837 2 0.2 1.1875632689814115 2.0 1.0 1 0 1 0
64 118.086253461 303029.653125 119.041921428 10 1.0 5.68107956682 10.0 1.0 1 1 1 1 64 118.08625346061383 303029.653125 119.0424608388832 10 1.0 5.681079566818502 10.0 1.0 1 1 1 1
65 118.086644386 26246.5859375 10.5056045974 1 0.1 nan 1.0 1.0 1 0 0 0 65 118.0866443856189 26246.5859375 10.505604597425284 1 0.1 nan 1.0 1.0 1 0 0 0
66 123.013847449 39959.421875 15.709367861 10 1.0 15.2526301367 10.0 1.0 1 1 1 1 66 123.01384744872303 39959.421875 15.7094284898501 10 1.0 15.252630136661862 10.0 1.0 1 1 1 1
67 123.055291325 28101.6925223 10.9432483288 7 0.7 9.82698856915 7.0 1.0 1 0 1 0 67 123.05529132508111 28101.692522321428 10.943330032907568 7 0.7 9.826988569153762 7.0 1.0 1 0 1 0
68 128.01084304 36240.0722656 14.2128508795 9 0.9 15.1618743968 9.0 1.0 1 1 1 1 68 128.01084303958316 36240.072265625 14.212929594949383 9 0.9 15.161874396810854 9.0 1.0 1 1 1 1
69 128.994867322 42106.2285156 16.5476078839 10 1.0 12.1005451459 10.0 1.0 1 1 1 1 69 128.99486732240274 42106.228515625 16.54767283891809 10 1.0 12.100545145867486 10.0 1.0 1 1 1 1
70 130.04988049 103191.860156 40.5799729244 10 1.0 14.3653151881 10.0 1.0 1 1 1 1 70 130.04988049035902 103191.86015625 40.58013602902794 10 1.0 14.365315188140166 10.0 1.0 1 1 1 1
71 131.009835826 28866.3434245 11.3711391074 6 0.6 7.25669136681 6.0 1.0 1 0 1 0 71 131.00983582601546 28866.343424479168 11.37119454218818 6 0.6 7.256691366806431 6.0 1.0 1 0 1 0
72 131.010516257 119216.401563 46.770304765 10 1.0 5.52586804733 10.0 1.0 1 1 1 1 72 131.0105162569783 119216.4015625 46.77053824331953 10 1.0 5.525868047332342 10.0 1.0 1 1 1 1
73 131.018942377 42073.8832031 16.5033795032 10 1.0 11.3032671936 10.0 1.0 1 1 1 1 73 131.01894237662577 42073.883203125 16.503459563123894 10 1.0 11.303267193627686 10.0 1.0 1 1 1 1
74 132.074588722 26793.265625 10.4392002976 4 0.4 2.22299615059 4.0 1.0 1 0 1 0 74 132.0745887217502 26793.265625 10.439322159311201 4 0.4 2.2229961505858977 4.0 1.0 1 0 1 0
75 132.075005131 61465.4195313 24.1270025484 10 1.0 3.83613040146 10.0 1.0 1 1 1 1 75 132.07500513081536 61465.41953125 24.12711735093577 10 1.0 3.836130401455293 10.0 1.0 1 1 1 1
76 132.075556464 316586.778125 124.306722391 10 1.0 3.07821782151 10.0 1.0 1 1 1 1 76 132.0755564643873 316586.778125 124.30730101015925 10 1.0 3.0782178215120886 10.0 1.0 1 1 1 1
77 132.076097405 1535896.7875 602.933342025 10 1.0 4.86285782565 10.0 1.0 1 1 1 1 77 132.07609740475456 1535896.7875 602.9360288351135 10 1.0 4.862857825645457 10.0 1.0 1 1 1 1
78 132.076679392 15176540.7 5958.8769869 10 1.0 2.26895488124 10.0 1.0 1 1 1 1 78 132.07667939229677 15176540.7 5958.904207106665 10 1.0 2.2689548812387192 10.0 1.0 1 1 1 1
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80 132.078040853 35666.2885742 13.9993467864 10 1.0 6.8921340511 12.0 0.8 1 1 1 1 80 132.07804085268373 35666.28857421875 13.99941230469311 10 1.0 6.892134051104046 12.0 0.8 1 1 1 1
81 132.100770351 26158.1783854 10.3107538213 6 0.6 4.22051099818 6.0 1.0 1 0 1 0 81 132.10077035058904 26158.178385416668 10.310779446274703 6 0.6 4.220510998175071 6.0 1.0 1 0 1 0
82 132.101245409 87186.665625 34.252552626 10 1.0 6.69055538152 10.0 1.0 1 1 1 1 82 132.1012454093066 87186.665625 34.25270496190855 10 1.0 6.690555381521948 10.0 1.0 1 1 1 1
83 132.101922652 304529.38125 119.557230174 10 1.0 6.38672939453 10.0 1.0 1 1 1 1 83 132.10192265173242 304529.38125 119.55779806139503 10 1.0 6.386729394534251 10.0 1.0 1 1 1 1
84 132.102458573 26832.1660156 10.5483145702 4 0.4 3.95665593208 4.0 1.0 1 0 1 0 84 132.10245857345595 26832.166015625 10.548393545564013 4 0.4 3.9566559320800816 4.0 1.0 1 0 1 0
85 133.034600591 43419.4304687 17.0369104416 10 1.0 15.48058912 10.0 1.0 1 1 1 1 85 133.0346005909202 43419.43046875 17.03698547594816 10 1.0 15.480589119977914 10.0 1.0 1 1 1 1
86 133.073114058 27915.1767578 10.9533740512 8 0.8 7.42890742991 8.0 1.0 1 1 1 1 86 133.073114057572 27915.1767578125 10.953435659343528 8 0.8 7.428907429907003 8.0 1.0 1 1 1 1
87 133.073803693 104454.113281 41.008345421 10 1.0 8.43840662744 10.0 1.0 1 1 1 1 87 133.0738036927071 104454.11328125 41.00854753636492 10 1.0 8.438406627442289 10.0 1.0 1 1 1 1
88 133.078938295 33721.5714844 13.2412250703 10 1.0 3.88806068933 10.0 1.0 1 1 1 1 88 133.07893829502044 33721.571484375 13.241284780135127 10 1.0 3.888060689326473 10.0 1.0 1 1 1 1
89 133.079449046 111385.338281 43.7395391859 10 1.0 6.79905408724 10.0 1.0 1 1 1 1 89 133.07944904624736 111385.33828125 43.73974611567132 10 1.0 6.7990540872449765 10.0 1.0 1 1 1 1
90 133.080126115 434185.19375 170.429335491 10 1.0 6.8167707831 10.0 1.0 1 1 1 1 90 133.08012611534133 434185.19375 170.43015325563388 10 1.0 6.816770783099038 10.0 1.0 1 1 1 1
91 133.080636643 36688.8164062 14.5994360589 3 0.3 6.4832476849 3.0 1.0 1 0 1 0 91 133.08063664261505 36688.81640625 14.599436058897531 3 0.3 6.4832476849001885 3.0 1.0 1 0 1 0
92 133.105283454 28313.5328776 11.1544673547 6 0.6 7.17598635353 6.0 1.0 1 0 1 0 92 133.1052834540948 28313.532877604168 11.154520234742103 6 0.6 7.1759863535288595 6.0 1.0 1 0 1 0
93 134.081017643 48395.24375 18.9996921762 10 1.0 12.518393119 10.0 1.0 1 1 1 1 93 134.08101764267275 48395.24375 18.999783205592017 10 1.0 12.518393119016725 10.0 1.0 1 1 1 1
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