Mercurial > repos > workflow4metabolomics > ms2snoop

annotate test-data/smol/out-smol-base.tsv @ 7:2a1f120a6874 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload commit d9b3849751af6f74e3371db0c3525dcd08728723
author workflow4metabolomics
date Tue, 10 Jan 2023 11:07:48 +0000
parents 77abacd33c31
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
5
78d5a12406c2 planemo upload commit a5f94dac9b268629399dc22c5d6ac48c5a85adc3
workflow4metabolomics
parents:
diff changeset
1 "compoundName" "inchikey" "elemcomposition" "fragment" "fragment_mz" "ppm" "fileid" "CorWithPrecursor" "AbsoluteIntensity" "relativeIntensity" "corValid"
6
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
2 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C13H8O4" 229.05 2.02930325023702 "1" NA 203723.75 0.932156767504374 NA
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
3 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" NA 312.059 NA "1" NA 3981.51538085938 0.0182177900573243 NA
7
2a1f120a6874 planemo upload commit d9b3849751af6f74e3371db0c3525dcd08728723
workflow4metabolomics
parents: 6
diff changeset
4 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C17H12O6" 313.068 -8.51110969664126 "1" NA 7264.93603515625 0.0332413834452649 NA
2a1f120a6874 planemo upload commit d9b3849751af6f74e3371db0c3525dcd08728723
workflow4metabolomics
parents: 6
diff changeset
5 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" "C20H14O7" 367.081 -0.624494567969591 "1" NA 218550.953125 1 NA
2a1f120a6874 planemo upload commit d9b3849751af6f74e3371db0c3525dcd08728723
workflow4metabolomics
parents: 6
diff changeset
6 "Orientin" "PLAPMLGJVGLZOV-VPRICQMDSA-N" "C21H20O11" NA 451.115 NA "1" NA 135964.078125 0.622116152690652 NA
6
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
7 "Caffeic acid" "QAIPRVGONGVQAS-DUXPYHPUSA-N" "C9H8O4" NA 109.101 NA "1" NA 1663.78308105469 1 NA
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
8 "Caffeic acid" "QAIPRVGONGVQAS-DUXPYHPUSA-N" "C9H8O4" NA 140.951 NA "1" NA 1119.27758789062 0.672730478291135 NA
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
9 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" NA 55.575 NA "1" NA 959.281677246094 0.00801122428782145 NA
7
2a1f120a6874 planemo upload commit d9b3849751af6f74e3371db0c3525dcd08728723
workflow4metabolomics
parents: 6
diff changeset
10 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" "C17H11NO3" 278.081 -0.610124713635454 "1" NA 49810.07421875 0.415977585963074 NA
2a1f120a6874 planemo upload commit d9b3849751af6f74e3371db0c3525dcd08728723
workflow4metabolomics
parents: 6
diff changeset
11 "Berberine" "YBHILYKTIRIUTE-UHFFFAOYSA-N" "C20H18NO4+" NA 323.106 NA "1" 1 119742.20703125 1 TRUE
6
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
12 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA 51.94 NA "1" NA 1706.40014648438 0.0178528316194543 NA
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
13 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" "C5H6" 67.054 -3.38002342189334 "1" NA 1413.32275390625 0.0147865746503924 NA
7
2a1f120a6874 planemo upload commit d9b3849751af6f74e3371db0c3525dcd08728723
workflow4metabolomics
parents: 6
diff changeset
14 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" "C7H7NO" 122.059 -8.52289540743972 "1" NA 40171.04296875 0.420280593374599 NA
2a1f120a6874 planemo upload commit d9b3849751af6f74e3371db0c3525dcd08728723
workflow4metabolomics
parents: 6
diff changeset
15 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA 135.117 NA "1" NA 95581.484375 1 NA
6
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
16 "Theobromine " "YAPQBXQYLJRXSA-UHFFFAOYSA-N" "C7H8N4O2" NA 232.845 NA "1" NA 17855.763671875 0.186811952007572 NA
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
17 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA 135.071 NA "1" NA 1388.24841308594 0.0111932237930481 NA
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
18 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA 177.092 NA "1" NA 1346.46130371094 0.0108563010474573 NA
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
19 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA 205.034 NA "1" NA 1612.63024902344 0.0130023784667138 NA
77abacd33c31 planemo upload commit 1f791337b9b8f08326c01bf4799f50493ef54f80
workflow4metabolomics
parents: 5
diff changeset
20 "Bergapten " "BGEBZHIAGXMEMV-UHFFFAOYSA-N" "C12H8O4" NA 217.015 NA "1" NA 124025.7890625 1 NA