Mercurial > repos > workflow4metabolomics > ms2snoop

annotate test-data/smol/out-smol-delta-8.542.tsv @ 5:78d5a12406c2 draft

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planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
author workflow4metabolomics
date Fri, 05 Aug 2022 17:25:45 +0000
parents
children 77abacd33c31
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
workflow4metabolomics
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1 "compoundName" "inchikey" "elemcomposition" "fragment" "fragment_mz" "ppm" "fileid" "CorWithPrecursor" "AbsoluteIntensity" "relativeIntensity" "corValid"
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
workflow4metabolomics
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2 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C13H8O4" "229" 2.02930325023702 "1" NA 203723.75 0.932156767504374 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
workflow4metabolomics
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3 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" NA "312" NA "1" NA 3981.51538085938 0.0182177900573243 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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4 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" NA "313" NA "1" NA 7264.93603515625 0.0332413834452649 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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5 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C17H12O6" "367" -8.51110969664126 "1" NA 218550.953125 1 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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6 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C20H14O7" "451" -0.624494567969591 "1" NA 135964.078125 0.622116152690652 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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7 "Caffeic acid" "QAIPRVGONGVQAS-DUXPYHPUSA-N" "C9H8O4" NA "109" NA "1" NA 1663.78308105469 1 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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8 "Caffeic acid" "QAIPRVGONGVQAS-DUXPYHPUSA-N" "C9H8O4" NA "141" NA "1" NA 1119.27758789062 0.672730478291135 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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9 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" NA "56" NA "1" NA 959.281677246094 0.00801122428782145 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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10 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" NA "278" NA "1" NA 49810.07421875 0.415977585963074 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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11 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" "C17H11NO3" "323" -0.610124713635454 "1" 1 119742.20703125 1 TRUE
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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12 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA "52" NA "1" NA 1706.40014648438 0.0178528316194543 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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13 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" "C5H6" "67" -3.38002342189334 "1" NA 1413.32275390625 0.0147865746503924 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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14 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA "122" NA "1" NA 40171.04296875 0.420280593374599 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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15 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" "C7H7NO" "135" -8.52289540743972 "1" NA 95581.484375 1 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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16 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA "233" NA "1" NA 17855.763671875 0.186811952007572 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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17 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA "135" NA "1" NA 1388.24841308594 0.0111932237930481 NA
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18 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA "177" NA "1" NA 1346.46130371094 0.0108563010474573 NA
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19 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA "205" NA "1" NA 1612.63024902344 0.0130023784667138 NA
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
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20 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA "217" NA "1" NA 124025.7890625 1 NA