Mercurial > repos > workflow4metabolomics > camera_combinexsannos

comparison test-data/CASMI_extended_NEG_rules.csv @ 6:2443150161b4 draft default tip

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planemo upload commit cfad09eb4dd6b1439b7de6a0852cd8fa22210f58
author workflow4metabolomics
date Mon, 11 Sep 2023 22:41:22 +0000
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5:617cf0705775 6:2443150161b4
1 "name","nmol","charge","massdiff","oidscore","quasi","ips"
2 "[M-H]-",1,-1,-1.007276,1,1,1
3 "[M-2H]2-",1,-2,-2.014552,2,0,1
4 "[M-3H]3-",1,-3,-3.021828,3,0,1
5 "[M-2H+Na]-",1,-1,20.974666,4,0,0.25
6 "[M-H+Cl]2-",1,-2,33.962126,5,0,1
7 "[M-2H+K]-",1,-1,36.948606,6,0,0.25
8 "[M+Cl]-",1,-1,34.969402,7,1,1
9 "[M+2Cl]2-",1,-2,69.938804,8,0,1
10 "[2M-H]-",2,-1,-1.007276,1,0,0.5
11 "[2M-2H]2-",2,-2,-2.014552,2,0,0.5
12 "[2M-3H]3-",2,-3,-3.021828,3,0,0.5
13 "[2M-2H+Na]-",2,-1,20.974666,4,0,0.25
14 "[2M-H+Cl]2-",2,-2,33.962126,5,0,0.5
15 "[2M-2H+K]-",2,-1,36.948606,6,0,0.25
16 "[2M+Cl]-",2,-1,34.969402,7,0,0.5
17 "[2M+2Cl]2-",2,-2,69.938804,8,0,0.5
18 "[3M-H]-",3,-1,-1.007276,1,0,0.5
19 "[3M-2H]2-",3,-2,-2.014552,2,0,0.5
20 "[3M-3H]3-",3,-3,-3.021828,3,0,0.5
21 "[3M-2H+Na]-",3,-1,20.974666,4,0,0.25
22 "[3M-H+Cl]2-",3,-2,33.962126,5,0,0.5
23 "[3M-2H+K]-",3,-1,36.948606,6,0,0.25
24 "[3M+Cl]-",3,-1,34.969402,7,0,0.5
25 "[3M+2Cl]2-",3,-2,69.938804,8,0,0.5
26 "[M+Cl+NaCOOH]-",1,-1,102.956842,9,0,0.5
27 "[M-H+NaCOOH]-",1,-1,66.980164,10,0,0.5
28 "[M+Cl+HCOOH]-",1,-1,80.974872,11,0,0.5
29 "[M+HCOO]-",1,-1,44.99765,12,0,1
30 "[M+Cl+CF3COOH]-",1,-1,148.962402,13,0,0.5
31 "[M-H+CF3COOH]-",1,-1,112.985724,14,0,0.5
32 "[M+Cl+NH3]-",1,-1,51.995952,15,0,0.5
33 "[M-H+NH3]-",1,-1,16.019274,16,0,0.5
34 "[M-H-CH4]-",1,-1,-17.038576,17,0,0.25
35 "[M-H-CO]-",1,-1,-29.002176,18,0,0.25
36 "[M-H-C2H2O2]-",1,-1,-47.012746,19,0,0.25
37 "[M-H-C3H2O3]-",1,-1,-87.007666,20,0,0.25
38 "[M-H-C5H8O4]-",1,-1,-133.049536,21,0,0.25
39 "[M-H-C6H10O4]-",1,-1,-147.065186,22,0,0.25
40 "[M-H-C6H10O5]-",1,-1,-163.060096,23,0,0.25
41 "[M-H-C6H8O6]-",1,-1,-177.039366,24,0,0.25
42 "[M-H-H2]-",1,-1,-3.02292607,25,0,0.25
43 "[M-H-CH2]-",1,-1,-15.02292607,26,0,0.25
44 "[M-H-CH3]-",1,-1,-16.030751105,27,0,0.25
45 "[M-H-NH3]-",1,-1,-18.033826,28,0,0.25
46 "[M-H-H2O]-",1,-1,-19.0178407,29,0,0.25
47 "[M-H-H4O2]-",1,-1,-37.0284054,30,0,0.25
48 "[M-H-HF]-",1,-1,-21.013504255,31,0,0.25
49 "[M-H-C2H2]-",1,-1,-27.02292607,32,0,0.25
50 "[M-H-C2H3]-",1,-1,-28.030751105,33,0,0.25
51 "[M-H-HCN]-",1,-1,-28.018175037,34,0,0.25
52 "[M-H-C2H4]-",1,-1,-29.03857614,35,0,0.25
53 "[M-H-C2H6]-",1,-1,-31.05422621,36,0,0.25
54 "[M-H-CH2O]-",1,-1,-31.0178407,37,0,0.25
55 "[M-H-CH5N]-",1,-1,-32.049475177,38,0,0.25
56 "[M-H-CH4O]-",1,-1,-33.03349077,39,0,0.25
57 "[M-H-H2S]-",1,-1,-34.99499677,40,0,0.25
58 "[M-H-HCl]-",1,-1,-36.983953755,41,0,0.25
59 "[M-H-C3H2]-",1,-1,-39.02292607,42,0,0.25
60 "[M-H-C2N]-",1,-1,-39.010350002,43,0,0.25
61 "[M-H-F2]-",1,-1,-39.00408244,44,0,0.25
62 "[M-H-C3H3]-",1,-1,-40.030751105,45,0,0.25
63 "[M-H-HC2N]-",1,-1,-40.018175037,46,0,0.25
64 "[M-H-C3H4]-",1,-1,-41.03857614,47,0,0.25
65 "[M-H-C3H6]-",1,-1,-43.05422621,48,0,0.25
66 "[M-H-C2H2O]-",1,-1,-43.0178407,49,0,0.25
67 "[M-H-C3H6]-",1,-1,-43.05422621,50,0,0.25
68 "[M-H-NCO]-",1,-1,-43.005264632,51,0,0.25
69 "[M-H-CN2H2]-",1,-1,-43.029074074,52,0,0.25
70 "[M-H-HCNO]-",1,-1,-44.013089667,53,0,0.25
71 "[M-H-C2H4O]-",1,-1,-45.03349077,54,0,0.25
72 "[M-H-CO2]-",1,-1,-44.99710526,55,0,0.25
73 "[M-H-N2O]-",1,-1,-45.008338634,56,0,0.25
74 "[M-H-CONH2]-",1,-1,-45.020914702,57,0,0.25
75 "[M-H-NC2H7]-",1,-1,-46.065125247,58,0,0.25
76 "[M-H-C2H6O]-",1,-1,-47.04914084,59,0,0.25
77 "[M-H-NO2]-",1,-1,-47.000179262,60,0,0.25
78 "[M-H-CH4S]-",1,-1,-49.01064684,61,0,0.25
79 "[M-H-C4H4]-",1,-1,-53.03857614,62,0,0.25
80 "[M-H-C2N2]-",1,-1,-53.013424004,63,0,0.25
81 "[M-H-C4H6]-",1,-1,-55.05422621,64,0,0.25
82 "[M-H-C4H8]-",1,-1,-57.06987628,65,0,0.25
83 "[M-H-C3H6O]-",1,-1,-59.04914084,66,0,0.25
84 "[M-H-C4H10]-",1,-1,-59.08552635,67,0,0.25
85 "[M-H-C2H5NO]-",1,-1,-60.044389807,68,0,0.25
86 "[M-H-C3H8O]-",1,-1,-61.06479091,69,0,0.25
87 "[M-H-C2H4O2]-",1,-1,-61.0284054,70,0,0.25
88 "[M-H-C2H5Cl]-",1,-1,-65.015253895,71,0,0.25
89 "[M-H-C5H4]-",1,-1,-65.03857614,72,0,0.25
90 "[M-H-SO2]-",1,-1,-64.96917596,73,0,0.25
91 "[M-H-C5H8]-",1,-1,-69.06987628,74,0,0.25
92 "[M-H-C5H12]-",1,-1,-73.10117642,75,0,0.25
93 "[M-H-C3H6O2]-",1,-1,-75.04405547,76,0,0.25
94 "[M-H-C4H10O]-",1,-1,-75.08044098,77,0,0.25
95 "[M-H-C6H6]-",1,-1,-79.05422621,78,0,0.25
96 "[M-H-CS2]-",1,-1,-76.9514174,79,0,0.25
97 "[M-H-C5H5N]-",1,-1,-80.049475177,80,0,0.25
98 "[M-H-HBr]-",1,-1,-80.933437135,81,0,0.25
99 "[M-H-C2F4]-",1,-1,-101.00088888,82,0,0.25
100 "[M-H-C2F6]-",1,-1,-138.99769532,83,0,0.25
101 "[M-H-C7H6O2]-",1,-1,-123.04405547,84,0,0.25
102 "[M-H-HI]-",1,-1,-128.919574035,85,0,0.25
103 "[M-H-H6O3]-",1,-1,-55.0389701,87,0,0.25
104 "[M-H-H8O4]-",1,-1,-73.0495348,88,0,0.25
105 "[M-H-H10O5]-",1,-1,-91.0600995,89,0,0.25
106 "[M-H-H12O6]-",1,-1,-109.0706642,90,0,0.25
107 "[M-H-H14O7]-",1,-1,-127.0812289,91,0,0.25
108 "[M-H-CH6O3]-",1,-1,-67.0389701,93,0,0.25
109 "[M-H-CH4O2]-",1,-1,-49.0284054,94,0,0.25
110 "[M-H-NaOH]-",1,-1,-40.999783365,95,0,0.25
111 "[M-H-KOH]-",1,-1,-56.973723065,96,0,0.25