Mercurial > repos > workflow4metabolomics > ms2snoop

diff test-data/smol/out-smol-delta-0.05mz.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
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/smol/out-smol-delta-0.05mz.tsv	Fri Aug 05 17:25:45 2022 +0000
@@ -0,0 +1,20 @@
+"compoundName"	"inchikey"	"elemcomposition"	"fragment"	"fragment_mz"	"ppm"	"fileid"	"CorWithPrecursor"	"AbsoluteIntensity"	"relativeIntensity"	"corValid"
+"Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	"C13H8O4"	"229"	2.02930325023702	"1"	NA	203723.75	0.932156767504374	NA
+"Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	NA	"312"	NA	"1"	NA	3981.51538085938	0.0182177900573243	NA
+"Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	NA	"313"	NA	"1"	NA	7264.93603515625	0.0332413834452649	NA
+"Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	"C17H12O6"	"367"	-8.51110969664126	"1"	NA	218550.953125	1	NA
+"Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	"C20H14O7"	"451"	-0.624494567969591	"1"	NA	135964.078125	0.622116152690652	NA
+"Caffeic acid"	"QAIPRVGONGVQAS-DUXPYHPUSA-N"	"C9H8O4"	NA	"109"	NA	"1"	NA	1663.78308105469	1	NA
+"Caffeic acid"	"QAIPRVGONGVQAS-DUXPYHPUSA-N"	"C9H8O4"	NA	"141"	NA	"1"	NA	1119.27758789062	0.672730478291135	NA
+"Berberine"	"YBHILYKTIRIUTE-UHFFFAOYSA-N"	"C20H18NO4+"	NA	"56"	NA	"1"	NA	959.281677246094	0.00801122428782145	NA
+"Berberine"	"YBHILYKTIRIUTE-UHFFFAOYSA-N"	"C20H18NO4+"	NA	"278"	NA	"1"	NA	49810.07421875	0.415977585963074	NA
+"Berberine"	"YBHILYKTIRIUTE-UHFFFAOYSA-N"	"C20H18NO4+"	"C17H11NO3"	"323"	-0.610124713635454	"1"	1	119742.20703125	1	TRUE
+"Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	NA	"52"	NA	"1"	NA	1706.40014648438	0.0178528316194543	NA
+"Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	"C5H6"	"67"	-3.38002342189334	"1"	NA	1413.32275390625	0.0147865746503924	NA
+"Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	NA	"122"	NA	"1"	NA	40171.04296875	0.420280593374599	NA
+"Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	"C7H7NO"	"135"	-8.52289540743972	"1"	NA	95581.484375	1	NA
+"Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	NA	"233"	NA	"1"	NA	17855.763671875	0.186811952007572	NA
+"Bergapten "	"BGEBZHIAGXMEMV-UHFFFAOYSA-N"	"C12H8O4"	NA	"135"	NA	"1"	NA	1388.24841308594	0.0111932237930481	NA
+"Bergapten "	"BGEBZHIAGXMEMV-UHFFFAOYSA-N"	"C12H8O4"	NA	"177"	NA	"1"	NA	1346.46130371094	0.0108563010474573	NA
+"Bergapten "	"BGEBZHIAGXMEMV-UHFFFAOYSA-N"	"C12H8O4"	NA	"205"	NA	"1"	NA	1612.63024902344	0.0130023784667138	NA
+"Bergapten "	"BGEBZHIAGXMEMV-UHFFFAOYSA-N"	"C12H8O4"	"C12H8O4"	"217"	NA	"1"	NA	124025.7890625	1	NA