--- a/test-data/smol/out-smol-delta-0.05mz.tsv	Fri Sep 30 16:18:56 2022 +0000
+++ b/test-data/smol/out-smol-delta-0.05mz.tsv	Tue Jan 10 11:07:48 2023 +0000
@@ -1,18 +1,18 @@
 "compoundName"	"inchikey"	"elemcomposition"	"fragment"	"fragment_mz"	"ppm"	"fileid"	"CorWithPrecursor"	"AbsoluteIntensity"	"relativeIntensity"	"corValid"
 "Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	"C13H8O4"	229.05	2.02930325023702	"1"	NA	203723.75	0.932156767504374	NA
 "Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	NA	312.059	NA	"1"	NA	3981.51538085938	0.0182177900573243	NA
-"Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	NA	313.068	NA	"1"	NA	7264.93603515625	0.0332413834452649	NA
-"Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	"C17H12O6"	367.081	-8.51110969664126	"1"	NA	218550.953125	1	NA
-"Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	"C20H14O7"	451.115	-0.624494567969591	"1"	NA	135964.078125	0.622116152690652	NA
+"Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	"C17H12O6"	313.068	-8.51110969664126	"1"	NA	7264.93603515625	0.0332413834452649	NA
+"Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	"C20H14O7"	367.081	-0.624494567969591	"1"	NA	218550.953125	1	NA
+"Orientin"	"PLAPMLGJVGLZOV-VPRICQMDSA-N"	"C21H20O11"	NA	451.115	NA	"1"	NA	135964.078125	0.622116152690652	NA
 "Caffeic acid"	"QAIPRVGONGVQAS-DUXPYHPUSA-N"	"C9H8O4"	NA	109.101	NA	"1"	NA	1663.78308105469	1	NA
 "Caffeic acid"	"QAIPRVGONGVQAS-DUXPYHPUSA-N"	"C9H8O4"	NA	140.951	NA	"1"	NA	1119.27758789062	0.672730478291135	NA
 "Berberine"	"YBHILYKTIRIUTE-UHFFFAOYSA-N"	"C20H18NO4+"	NA	55.575	NA	"1"	NA	959.281677246094	0.00801122428782145	NA
-"Berberine"	"YBHILYKTIRIUTE-UHFFFAOYSA-N"	"C20H18NO4+"	NA	278.081	NA	"1"	NA	49810.07421875	0.415977585963074	NA
-"Berberine"	"YBHILYKTIRIUTE-UHFFFAOYSA-N"	"C20H18NO4+"	"C17H11NO3"	323.106	-0.610124713635454	"1"	1	119742.20703125	1	TRUE
+"Berberine"	"YBHILYKTIRIUTE-UHFFFAOYSA-N"	"C20H18NO4+"	"C17H11NO3"	278.081	-0.610124713635454	"1"	NA	49810.07421875	0.415977585963074	NA
+"Berberine"	"YBHILYKTIRIUTE-UHFFFAOYSA-N"	"C20H18NO4+"	NA	323.106	NA	"1"	1	119742.20703125	1	TRUE
 "Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	NA	51.94	NA	"1"	NA	1706.40014648438	0.0178528316194543	NA
 "Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	"C5H6"	67.054	-3.38002342189334	"1"	NA	1413.32275390625	0.0147865746503924	NA
-"Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	NA	122.059	NA	"1"	NA	40171.04296875	0.420280593374599	NA
-"Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	"C7H7NO"	135.117	-8.52289540743972	"1"	NA	95581.484375	1	NA
+"Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	"C7H7NO"	122.059	-8.52289540743972	"1"	NA	40171.04296875	0.420280593374599	NA
+"Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	NA	135.117	NA	"1"	NA	95581.484375	1	NA
 "Theobromine "	"YAPQBXQYLJRXSA-UHFFFAOYSA-N"	"C7H8N4O2"	NA	232.845	NA	"1"	NA	17855.763671875	0.186811952007572	NA
 "Bergapten "	"BGEBZHIAGXMEMV-UHFFFAOYSA-N"	"C12H8O4"	NA	135.071	NA	"1"	NA	1388.24841308594	0.0111932237930481	NA
 "Bergapten "	"BGEBZHIAGXMEMV-UHFFFAOYSA-N"	"C12H8O4"	NA	177.092	NA	"1"	NA	1346.46130371094	0.0108563010474573	NA