Mercurial > repos > lecorguille > camera_annotate

annotate test-data/CASMI_extended_NEG_rules.csv @ 18:cb923396e70f draft

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planemo upload commit 459ef7f63e313493aca32441bd821f09e36de48c
author lecorguille
date Thu, 29 Aug 2019 11:38:21 -0400
parents 1c30ff90f3ae
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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13
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1 "name","nmol","charge","massdiff","oidscore","quasi","ips"
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2 "[M-H]-",1,-1,-1.007276,1,1,1
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3 "[M-2H]2-",1,-2,-2.014552,2,0,1
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4 "[M-3H]3-",1,-3,-3.021828,3,0,1
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5 "[M-2H+Na]-",1,-1,20.974666,4,0,0.25
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6 "[M-H+Cl]2-",1,-2,33.962126,5,0,1
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7 "[M-2H+K]-",1,-1,36.948606,6,0,0.25
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8 "[M+Cl]-",1,-1,34.969402,7,1,1
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9 "[M+2Cl]2-",1,-2,69.938804,8,0,1
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10 "[2M-H]-",2,-1,-1.007276,1,0,0.5
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11 "[2M-2H]2-",2,-2,-2.014552,2,0,0.5
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12 "[2M-3H]3-",2,-3,-3.021828,3,0,0.5
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13 "[2M-2H+Na]-",2,-1,20.974666,4,0,0.25
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14 "[2M-H+Cl]2-",2,-2,33.962126,5,0,0.5
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15 "[2M-2H+K]-",2,-1,36.948606,6,0,0.25
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16 "[2M+Cl]-",2,-1,34.969402,7,0,0.5
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17 "[2M+2Cl]2-",2,-2,69.938804,8,0,0.5
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18 "[3M-H]-",3,-1,-1.007276,1,0,0.5
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19 "[3M-2H]2-",3,-2,-2.014552,2,0,0.5
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20 "[3M-3H]3-",3,-3,-3.021828,3,0,0.5
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22 "[3M-H+Cl]2-",3,-2,33.962126,5,0,0.5
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23 "[3M-2H+K]-",3,-1,36.948606,6,0,0.25
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25 "[3M+2Cl]2-",3,-2,69.938804,8,0,0.5
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97 "[M-H-C5H5N]-",1,-1,-80.049475177,80,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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98 "[M-H-HBr]-",1,-1,-80.933437135,81,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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99 "[M-H-C2F4]-",1,-1,-101.00088888,82,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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100 "[M-H-C2F6]-",1,-1,-138.99769532,83,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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101 "[M-H-C7H6O2]-",1,-1,-123.04405547,84,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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102 "[M-H-HI]-",1,-1,-128.919574035,85,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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103 "[M-H-H6O3]-",1,-1,-55.0389701,87,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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104 "[M-H-H8O4]-",1,-1,-73.0495348,88,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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105 "[M-H-H10O5]-",1,-1,-91.0600995,89,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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106 "[M-H-H12O6]-",1,-1,-109.0706642,90,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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107 "[M-H-H14O7]-",1,-1,-127.0812289,91,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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108 "[M-H-CH6O3]-",1,-1,-67.0389701,93,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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109 "[M-H-CH4O2]-",1,-1,-49.0284054,94,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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110 "[M-H-NaOH]-",1,-1,-40.999783365,95,0,0.25
1c30ff90f3ae planemo upload commit 301d42e88026afdac618f4ec56fc6cbe19e3e419
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111 "[M-H-KOH]-",1,-1,-56.973723065,96,0,0.25