comparison test-data/recal/recalibrants.tabular @ 0:6e1813883a9a draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/mfassignr commit 87bb82e07c57753a71d9ce4efc757c4367200d15
author recetox
date Thu, 15 Aug 2024 12:00:39 +0000 (4 months ago)
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:6e1813883a9a
1 "abundance" "exp_mass" "theor_mass" "recal_err" "orig_err"
2 115.054231533359 "C9H6" 115.05422664356 0.728984639913248 0.0424999510570841
3 117.069572629504 "C9H8" 117.06987670736 3.36888732269624 2.59740476844203
4 117.069742846604 "C9H8" 117.06987670736 1.91490980541242 1.14342612941356
5 117.070083035453 "C9H8" 117.06987670736 0.990949465277487 1.76243538306623
6 119.049041072813 "C8H6O" 119.04914126586 1.61309474232647 0.841610833463941
7 119.085478343665 "C9H10" 119.08552677116 1.17814571129887 0.406661466893596
8 121.028406955477 "C7H4O2" 121.02840582436 0.762138685010039 0.00934588037431393
9 121.028559025627 "C7H4O2" 121.02840582436 0.494343474380556 1.2658290090465
10 121.028559025773 "C7H4O2" 121.02840582436 0.49434468072811 1.26583021539405
11 121.064480614559 "C8H8O" 121.06479132966 3.33800169223651 2.56651911411759
12 121.064772496781 "C8H8O" 121.06479132966 0.927044769004804 0.155560330847126
13 121.064839051124 "C8H8O" 121.06479132966 0.377303668240503 0.394181194019159
14 121.101133005817 "C9H12" 121.10117683496 1.13340597227909 0.361921693424699
15 123.044127955122 "C7H6O2" 123.04405588816 0.185784534949134 0.585700475091766
16 123.044311353059 "C7H6O2" 123.04405588816 1.30472058698086 2.07620674688039
17 123.044312115776 "C7H6O2" 123.04405588816 1.31091931316403 2.08240547779882
18 123.08040073282 "C8H10O" 123.08044139346 1.10184255966829 0.330358256357986
19 123.080583711079 "C8H10O" 123.08044139346 0.384812149861727 1.15629760003515
20 123.080584214953 "C8H10O" 123.08044139346 0.38890600589622 1.16039145930252
21 123.116871592357 "C9H14" 123.11682689876 0.408467059606618 0.363017778564131
22 125.059595214589 "C7H8O2" 125.05970595196 1.65695989747293 0.885476022511153
23 125.059596220818 "C7H8O2" 125.05970595196 1.64891391487979 0.87743003366822
24 125.059782634153 "C7H8O2" 125.05970595196 0.158320363837114 0.613164667335975
25 125.059782634211 "C7H8O2" 125.05970595196 0.158319899988998 0.61316513118409
26 125.096198635223 "C8H12O" 125.09609145726 0.0852798625176126 0.856765081577565
27 127.075190047638 "C7H10O2" 127.07535601576 2.07754419985918 1.30606064932025
28 127.075382018668 "C7H10O2" 127.07535601576 0.56685882462213 0.204625891410509
29 127.075574244373 "C7H10O2" 127.07535601576 0.945830675085174 1.71731655806531
30 129.09108390255 "C7H12O2" 129.09100607956 0.168631328339575 0.602853694901326
31 131.049175570564 "C9H6O" 131.04914126586 0.509714986706681 0.261769773312007
32 131.049376883118 "C9H6O" 131.04914126586 1.02644463042826 1.79793057568662
33 133.064927298151 "C9H8O" 133.06479132966 0.250336351211823 1.02182169769629
34 135.044116878167 "C8H6O2" 135.04405588816 0.319854461932368 0.451630444592379
35 135.044203360548 "C8H6O2" 135.04405588816 0.320546285208052 1.09203168589875
36 135.044327465856 "C8H6O2" 135.04405588816 1.23954424801883 2.01103035754722
37 135.080555334188 "C9H10O" 135.08044139346 0.0720175722814306 0.84350278118667
38 137.059611 "C8H8O2" 137.05970595196 1.4642621042632 0.692778080641059
39 137.059829579825 "C8H8O2" 137.05970595196 0.130514820569244 0.90200007450193
40 137.096008386905 "C9H12O" 137.09609145726 1.37741205051386 0.60592795987589
41 137.096008386934 "C9H12O" 137.09609145726 1.37741183905529 0.605927748417319
42 137.0962229778 "C9H12O" 137.09609145726 0.187845771027137 0.959331069259402
43 137.096223261009 "C9H12O" 137.09609145726 0.189911539247708 0.961396839138472
44 137.132634373636 "C10H16" 137.13247696256 0.376390533578859 1.14787597722877
45 139.075436413401 "C8H10O2" 139.07535601576 0.193398107200187 0.578086896938466
46 139.075437251552 "C8H10O2" 139.07535601576 0.187371515920322 0.584113492918656
47 139.075438077895 "C8H10O2" 139.07535601576 0.181429827829847 0.590055185505093
48 139.075657338995 "C8H10O2" 139.07535601576 1.39513223978011 2.16661846947731
49 139.111759045347 "C9H14O" 139.11174152106 0.645511917232047 0.125972738153041
50 139.111759327331 "C9H14O" 139.11174152106 0.643484886310294 0.127999770504954
51 141.069714774956 "C11H8" 141.06987670736 1.91937156888366 1.14788789635079
52 141.09107540126 "C8H12O2" 141.09100607956 0.280158792853567 0.491326144286016
53 141.127515919829 "C9H16O" 141.12739158486 0.109527070302526 0.881012308136338
54 143.106736833058 "C8H14O2" 143.10665614336 0.207641911591673 0.563843081585299
55 143.106747317844 "C8H14O2" 143.10665614336 0.134376431049012 0.637108618531804
56 122.031729582056 "C7H4O2" 122.03176082436 1.02750216922641 0.256017808634792
57 122.031910477811 "C7H4O2" 122.03176082436 0.454862865967863 1.22634837023555
58 122.031910477811 "C7H4O2" 122.03176082436 0.454862865967863 1.22634837023555
59 122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484
60 122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484
61 122.068097517923 "C8H8O" 122.06814632966 1.17135709498149 0.399872845375484
62 122.104664227996 "C9H12" 122.10453183496 0.312774411413287 1.08425980598551
63 132.0524023 "C9H6O" 132.05249626586 1.4830635902409 0.711579581090286
64 132.0524023 "C9H6O" 132.05249626586 1.4830635902409 0.711579581090286
65 138.062769711912 "C8H8O2" 138.06306095196 2.88095411004656 2.10947117927005
66 138.063314108629 "C8H8O2" 138.06306095196 1.06214474082708 1.83363071360192
67 145.0647978 "C10H8O" 145.06479132966 0.23160805451764 0.0446031041565306
68 145.064798137177 "C10H8O" 145.06479132966 0.23393237493311 0.046927424180152
69 145.064798431228 "C10H8O" 145.06479132966 0.235959407543264 0.0489544563984574
70 145.101146559638 "C11H12" 145.10117683496 0.0216448313083043 0.208649734276678
71 145.101147975532 "C11H12" 145.10117683496 0.0118868522403385 0.198891756971589
72 145.101380561463 "C11H12" 145.10117683496 1.59103587787737 1.40403067326132
73 147.044179044524 "C9H6O2" 147.04405588816 1.02455248016907 0.837547381658829
74 147.080316009467 "C10H10O" 147.08044139346 0.665481053246733 0.852485835783122
75 147.080316611482 "C10H10O" 147.08044139346 0.661387952119774 0.84839273542912
76 147.080316883342 "C10H10O" 147.08044139346 0.659539575523873 0.846544359219698
77 147.116706878527 "C11H14" 147.11682689876 0.628811018593558 0.815815807942072
78 149.059468904565 "C9H8O2" 149.05970595196 1.40328022491653 1.59028486943581
79 149.059955264357 "C9H8O2" 149.05970595196 1.85957260207492 1.67256734740101
80 149.096105311228 "C10H12O" 149.09609145726 0.279924685552824 0.0929197262252704
81 149.132268466222 "C11H16" 149.13247696256 1.21105657506476 1.39806125557997
82 149.132268748331 "C11H16" 149.13247696256 1.2091649075899 1.39616958848627
83 149.132512576788 "C11H16" 149.13247696256 0.425814324006438 0.238809337419294
84 151.038974157049 "C8H6O3" 151.03897051046 0.211148311679211 0.0241433651827133
85 151.038974157078 "C8H6O3" 151.03897051046 0.211148503617381 0.0241435571208835
86 151.075099630601 "C9H10O2" 151.07535601576 1.51006341997452 1.6970680445913
87 151.075347279301 "C9H10O2" 151.07535601576 0.129176445846273 0.0578284852332326
88 151.075347569279 "C9H10O2" 151.07535601576 0.131095872285796 0.0559090591699681
89 151.075348189833 "C9H10O2" 151.07535601576 0.135203452335112 0.0518014798731703
90 151.075348501832 "C9H10O2" 151.07535601576 0.137268640647124 0.0497362919374166
91 151.075349373157 "C9H10O2" 151.07535601576 0.143036127768892 0.0439688059444243
92 151.111735640747 "C10H14O" 151.11174152106 0.148091261089388 0.03891367357704
93 153.054619927045 "C8H8O3" 153.05462057426 0.182776287362526 0.00422865389591792
94 153.054620565435 "C8H8O3" 153.05462057426 0.186947282676669 5.76593245611096e-05
95 153.090962015696 "C9H12O2" 153.09100607956 0.10082301980466 0.287827907977257
96 153.127316094464 "C10H16O" 153.12739158486 0.305985954931795 0.492990804706826
97 153.127570993099 "C10H16O" 153.12739158486 1.35863250445293 1.17162734341284
98 153.127571565923 "C10H16O" 153.12739158486 1.36237333824271 1.17536817646018
99 155.070453044212 "C8H10O3" 155.07027063806 1.36328576843742 1.17628060647648
100 155.106737838899 "C9H14O2" 155.10665614336 0.713710605662689 0.526705565230902
101 155.106738159445 "C9H14O2" 155.10665614336 0.715777222739794 0.528772181941527
102 155.106738473722 "C9H14O2" 155.10665614336 0.717803422435552 0.530798381270805
103 157.08579578477 "C8H12O3" 157.08592070186 0.608210267633585 0.795215060949788
104 157.085946439803 "C8H12O3" 157.08592070186 0.3508512478044 0.163846275185597
105 157.085947048667 "C8H12O3" 157.08592070186 0.354727242065349 0.167722268722821
106 157.121883176681 "C9H16O2" 157.12230620716 2.50535980447118 2.69236424292772
107 157.12214778151 "C9H16O2" 157.12230620716 0.821290337388313 1.00829509077275
108 157.122412358733 "C9H16O2" 157.12230620716 0.862603432131068 0.675598363818745
109 157.122412358791 "C9H16O2" 157.12230620716 0.86260380132568 0.675598733013358
110 159.080393298643 "C11H10O" 159.08044139346 0.1153252853055 0.302330170713288
111 161.059565775509 "C10H8O2" 161.05970595196 0.683333647173868 0.870338426347772
112 161.059841052847 "C10H8O2" 161.05970595196 1.02582996920003 0.838824870444545
113 161.096053241534 "C11H12O" 161.09609145726 0.050218275521541 0.237223173124809
114 163.038746167739 "C9H6O3" 163.03897051046 1.1890020473964 1.37600673198062
115 163.03874778808 "C9H6O3" 163.03897051046 1.17906367918065 1.36606836568244
116 163.039025195836 "C9H6O3" 163.03897051046 0.522417917451159 0.335412912806903
117 163.039025865484 "C9H6O3" 163.03897051046 0.526525206383673 0.339520200867794
118 163.039028106743 "C9H6O3" 163.03897051046 0.540271977316634 0.35326696936021
119 163.039028106758 "C9H6O3" 163.03897051046 0.540272069360042 0.353267061403619
120 163.039029044666 "C9H6O3" 163.03897051046 0.546024732017276 0.35901972284058
121 163.075347751637 "C10H10O2" 163.07535601576 0.136328219506617 0.0506767129792754
122 163.075348431731 "C10H10O2" 163.07535601576 0.140498648127701 0.0465062852296196
123 163.075348762482 "C10H10O2" 163.07535601576 0.142526858190597 0.0444780755152955
124 163.075349063808 "C10H10O2" 163.07535601576 0.14437463005048 0.0426303040039832
125 163.075627543535 "C10H10O2" 163.07535601576 1.85205006227625 1.66504480893031
126 163.111683131241 "C11H14O" 163.11174152106 0.17096947104674 0.357974346043198
127 163.111683432606 "C11H14O" 163.11174152106 0.169121872304544 0.356126747649495
128 165.054632733924 "C9H8O3" 165.05462057426 0.260675501465258 0.0736705457816718
129 165.054633050795 "C9H8O3" 165.05462057426 0.262595296566792 0.0755903405388142
130 165.054917933159 "C9H8O3" 165.05462057426 1.98858404085715 1.80157876196208
131 165.091062684938 "C10H12O2" 165.09100607956 0.529878790419471 0.342873784286866
132 165.091063019601 "C10H12O2" 165.09100607956 0.531905933206439 0.344900926729518
133 165.091063637205 "C10H12O2" 165.09100607956 0.535646925099767 0.348641917934215
134 165.091063637292 "C10H12O2" 165.09100607956 0.535647452074885 0.348642444909333
135 165.127220211145 "C11H16O" 165.12739158486 0.850822552299703 1.03782730024812
136 167.069883439913 "C9H10O3" 167.07027063806 2.13057207465886 2.31757658329553
137 167.070173905161 "C9H10O3" 167.07027063806 0.391990451548053 0.578995285280784
138 167.070174588906 "C9H10O3" 167.07027063806 0.387897891420746 0.57490272583395
139 167.070464677693 "C9H10O3" 167.07027063806 1.34843042200055 1.16142526283152
140 167.106692449551 "C10H14O2" 167.10665614336 0.404268566397383 0.21726358381031
141 167.106692449667 "C10H14O2" 167.10665614336 0.404269260669057 0.217264278081984
142 167.142934262498 "C11H18O" 167.14304164866 0.455475779993021 0.642480601889134
143 169.049393451754 "C8H8O4" 169.04953519656 0.651476112132036 0.838480897376082
144 169.04939644615 "C8H8O4" 169.04953519656 0.633762981272238 0.820767769710688
145 169.085972775605 "C9H12O3" 169.08592070186 0.494977093197876 0.307972093595359
146 169.085973819499 "C9H12O3" 169.08592070186 0.501150843188232 0.314145842409083
147 169.122267864849 "C10H16O2" 169.12230620716 0.0397086064979792 0.226713506105426
148 169.122270213149 "C10H16O2" 169.12230620716 0.0258233865073915 0.212828288635651
149 169.122270213265 "C10H16O2" 169.12230620716 0.0258227005102543 0.212827602638514
150 171.080509850501 "C12H10O" 171.08044139346 0.587150354496429 0.400145337620699
151 171.080510166407 "C12H10O" 171.08044139346 0.588996889819885 0.401991872611893
152 171.101530018729 "C9H14O3" 171.10157076566 0.0511397953427729 0.238144692791884
153 171.101531079244 "C9H14O3" 171.10157076566 0.0449416335595019 0.231946532171384
154 171.137875509749 "C10H18O2" 171.13795627096 0.284902213203831 0.471907066994175
155 171.137876913025 "C10H18O2" 171.13795627096 0.276702534485926 0.463707389770943
156 171.137877229445 "C10H18O2" 171.13795627096 0.274853616435988 0.461858472053155
157 171.137877553161 "C10H18O2" 171.13795627096 0.272962066143162 0.459966922092478
158 173.080595889975 "C8H12O4" 173.08083532416 1.19636156027543 1.38336624361967
159 173.080901779109 "C8H12O4" 173.08083532416 0.570958262415132 0.383953248679144
160 173.095876488337 "C12H12O" 173.09609145726 1.05490041457581 1.24190512437212
161 173.095877135651 "C12H12O" 173.09609145726 1.0511607917443 1.23816550219739
162 173.132248282129 "C13H16" 173.13247696256 1.13383605657692 1.32084075149265
163 173.13224860212 "C13H16" 173.13247696256 1.13198781267242 1.31899250791647
164 173.1328603 "C13H16" 173.13247696256 2.4011332119483 2.21412785595369
165 148.083550145682 "C10H10O" 148.08379639346 1.47589018931293 1.66289482030857
166 148.083550145682 "C10H10O" 148.08379639346 1.47589018931293 1.66289482030857
167 148.083550145682 "C10H10O" 148.08379639346 1.47589018931293 1.66289482030857
168 150.099338738694 "C10H12O" 150.09944645726 0.530643181968845 0.717647989662112
169 152.04228982968 "C8H6O3" 152.04232551046 0.0476717282591848 0.234676626274422
170 152.04228982968 "C8H6O3" 152.04232551046 0.0476717282591848 0.234676626274422
171 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694
172 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694
173 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694
174 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694
175 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694
176 152.078775254603 "C9H10O2" 152.07871101576 0.609410251510487 0.422405230501694
177 152.115022338309 "C10H14O" 152.11509652106 0.300670289311685 0.487675140097821
178 154.057848301939 "C8H8O3" 154.05797557426 0.639127845537439 0.826132633087455
179 154.057848301939 "C8H8O3" 154.05797557426 0.639127845537439 0.826132633087455
180 154.094290985006 "C9H12O2" 154.09436107956 0.267875863536499 0.454880720484245
181 154.130490423154 "C10H16O" 154.13074658486 1.47497204573425 1.66197667682257
182 154.130490423154 "C10H16O" 154.13074658486 1.47497204573425 1.66197667682257
183 154.130490423154 "C10H16O" 154.13074658486 1.47497204573425 1.66197667682257
184 164.042329495914 "C9H6O3" 164.04232551046 0.211300225220136 0.0242952786874248
185 164.042329495914 "C9H6O3" 164.04232551046 0.211300225220136 0.0242952786874248
186 164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577
187 164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577
188 164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577
189 164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577
190 164.042350246799 "C9H6O3" 164.04232551046 0.337797388683429 0.150792418587577
191 164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267
192 164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267
193 164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267
194 164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267
195 164.078703575507 "C10H10O2" 164.07871101576 0.141659300626031 0.0453456329240267
196 164.115092017902 "C11H14O" 164.11509652106 0.159565913231019 0.0274390236212101
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612 252.167111845647 "C15H22O3" 252.16752602086 0.227529405874148 1.64246054807667
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631 269.190034324818 "C19H24O" 269.18999184006 1.82962183499682 0.157824433670973
632 273.22099917518 "C19H28O" 273.22129196766 0.600164076237146 1.07163126971572
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658 299.236443896427 "C21H30O" 299.23694203146 0.651756068302325 1.66468427872214
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