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comparison test-data/smol/out-smol-delta-0.05mz.tsv @ 7:2a1f120a6874 draft default tip

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planemo upload commit d9b3849751af6f74e3371db0c3525dcd08728723
author workflow4metabolomics
date Tue, 10 Jan 2023 11:07:48 +0000
parents 77abacd33c31
children
comparison
equal deleted inserted replaced
6:77abacd33c31 7:2a1f120a6874
1 "compoundName" "inchikey" "elemcomposition" "fragment" "fragment_mz" "ppm" "fileid" "CorWithPrecursor" "AbsoluteIntensity" "relativeIntensity" "corValid" 1 "compoundName" "inchikey" "elemcomposition" "fragment" "fragment_mz" "ppm" "fileid" "CorWithPrecursor" "AbsoluteIntensity" "relativeIntensity" "corValid"
2 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C13H8O4" 229.05 2.02930325023702 "1" NA 203723.75 0.932156767504374 NA 2 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C13H8O4" 229.05 2.02930325023702 "1" NA 203723.75 0.932156767504374 NA
3 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" NA 312.059 NA "1" NA 3981.51538085938 0.0182177900573243 NA 3 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" NA 312.059 NA "1" NA 3981.51538085938 0.0182177900573243 NA
4 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" NA 313.068 NA "1" NA 7264.93603515625 0.0332413834452649 NA 4 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C17H12O6" 313.068 -8.51110969664126 "1" NA 7264.93603515625 0.0332413834452649 NA
5 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C17H12O6" 367.081 -8.51110969664126 "1" NA 218550.953125 1 NA 5 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C20H14O7" 367.081 -0.624494567969591 "1" NA 218550.953125 1 NA
6 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C20H14O7" 451.115 -0.624494567969591 "1" NA 135964.078125 0.622116152690652 NA 6 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" NA 451.115 NA "1" NA 135964.078125 0.622116152690652 NA
7 "Caffeic acid" "QAIPRVGONGVQAS-DUXPYHPUSA-N" "C9H8O4" NA 109.101 NA "1" NA 1663.78308105469 1 NA 7 "Caffeic acid" "QAIPRVGONGVQAS-DUXPYHPUSA-N" "C9H8O4" NA 109.101 NA "1" NA 1663.78308105469 1 NA
8 "Caffeic acid" "QAIPRVGONGVQAS-DUXPYHPUSA-N" "C9H8O4" NA 140.951 NA "1" NA 1119.27758789062 0.672730478291135 NA 8 "Caffeic acid" "QAIPRVGONGVQAS-DUXPYHPUSA-N" "C9H8O4" NA 140.951 NA "1" NA 1119.27758789062 0.672730478291135 NA
9 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" NA 55.575 NA "1" NA 959.281677246094 0.00801122428782145 NA 9 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" NA 55.575 NA "1" NA 959.281677246094 0.00801122428782145 NA
10 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" NA 278.081 NA "1" NA 49810.07421875 0.415977585963074 NA 10 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" "C17H11NO3" 278.081 -0.610124713635454 "1" NA 49810.07421875 0.415977585963074 NA
11 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" "C17H11NO3" 323.106 -0.610124713635454 "1" 1 119742.20703125 1 TRUE 11 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" NA 323.106 NA "1" 1 119742.20703125 1 TRUE
12 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA 51.94 NA "1" NA 1706.40014648438 0.0178528316194543 NA 12 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA 51.94 NA "1" NA 1706.40014648438 0.0178528316194543 NA
13 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" "C5H6" 67.054 -3.38002342189334 "1" NA 1413.32275390625 0.0147865746503924 NA 13 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" "C5H6" 67.054 -3.38002342189334 "1" NA 1413.32275390625 0.0147865746503924 NA
14 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA 122.059 NA "1" NA 40171.04296875 0.420280593374599 NA 14 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" "C7H7NO" 122.059 -8.52289540743972 "1" NA 40171.04296875 0.420280593374599 NA
15 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" "C7H7NO" 135.117 -8.52289540743972 "1" NA 95581.484375 1 NA 15 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA 135.117 NA "1" NA 95581.484375 1 NA
16 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA 232.845 NA "1" NA 17855.763671875 0.186811952007572 NA 16 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA 232.845 NA "1" NA 17855.763671875 0.186811952007572 NA
17 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA 135.071 NA "1" NA 1388.24841308594 0.0111932237930481 NA 17 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA 135.071 NA "1" NA 1388.24841308594 0.0111932237930481 NA
18 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA 177.092 NA "1" NA 1346.46130371094 0.0108563010474573 NA 18 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA 177.092 NA "1" NA 1346.46130371094 0.0108563010474573 NA
19 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA 205.034 NA "1" NA 1612.63024902344 0.0130023784667138 NA 19 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA 205.034 NA "1" NA 1612.63024902344 0.0130023784667138 NA
20 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" "C12H8O4" 217.015 NA "1" NA 124025.7890625 1 NA 20 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" "C12H8O4" 217.015 NA "1" NA 124025.7890625 1 NA