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diff test-data/out_test03.txt @ 4:6091a80df951 draft

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planemo upload commit e2dfb6f7afeeb7767ef83e9e2c3a2d3e6a94ae98
author fgiacomoni
date Fri, 19 Jan 2018 09:38:17 -0500
parents a3744fb3605c
children 4eb2de7c24d1
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--- a/test-data/out_test03.txt	Mon Feb 20 09:55:54 2017 -0500
+++ b/test-data/out_test03.txt	Fri Jan 19 09:38:17 2018 -0500
@@ -1,31 +1,31 @@
 ID	Query(Da)	Delta	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	175.01	0.000125	[Hydroxidodioxidosulfidosulfate]	113.94453531	H2O3S2	[M+IsoProp+H]	175.009875	HMDB60293
-mz_00001	175.01	0.000676	[Mesna]	141.975835438	C2H6O3S2	[M+CH3OH+H]	175.009324	HMDB03745
-mz_00001	175.01	0.000895	[Silicic acid]	95.987885149	H4O4Si	[M+DMSO+H]	175.009105	HMDB31436
-mz_00001	175.01	0.000914	[De-O-methylsterigmatocystin]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB33657
-mz_00001	175.01	0.000914	[Aurantricholide B]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB35230
-mz_00002	238.19	0.000875	[Alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB04043
-mz_00002	238.19	0.000875	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB36086
-mz_00002	238.19	0.000875	[Eucalyptol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB04472
-mz_00002	238.19	0.000875	[Geraniol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB05812
-mz_00002	238.19	0.000875	[trans-(-)-p-Menth-1-en-3-ol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB35861
-mz_00003	420.16	0.000683	[N-Desmethyl-O-hydroxy rosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB60836
-mz_00003	420.16	0.000683	[N-Desmethyl-p-hydroxyrosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB60838
-mz_00003	420.16	0.001237	[Benzyl glycinate 4-methylbenzenesulfonate salt]	337.098393413	C16H19NO5S	[M+2ACN+H]	420.158763	HMDB33374
-mz_00003	420.16	0.001268	[Glutarylglycine]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB00590
-mz_00003	420.16	0.001268	[N-Acetylglutamic acid]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB01138
-mz_00004	780.32	0.001444	[Niazicinin A]	369.142366717	C17H23NO8	[2M+ACN+H]	780.318556	HMDB31947
-mz_00004	780.32	0.005702	[Mulberrofuran T]	716.298533006	C44H44O9	[M+ACN+Na]	780.314298	HMDB35940
-mz_00004	780.32	0.007526	[2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB33906
-mz_00004	780.32	0.007526	[trans-Grandmarin isovalerate]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB39032
-mz_00004	780.32	0.007526	[(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB32731
-mz_00005	956.25	0.005681	[Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB35451
-mz_00005	956.25	0.005681	[Petanin]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB38095
-mz_00005	956.25	0.008359	[Kaempferide 3-rhamnoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB40803
-mz_00005	956.25	0.008359	[Glycitin]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB02219
-mz_00005	956.25	0.008359	[Calycosin 7-galactoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB38821
-mz_00006	1100.45	0.001166	[NPC]	518.216534712	C28H30N4O6	[2M+ACN+Na]	1100.448834	HMDB60499
-mz_00006	1100.45	0.004946	[Cellulose triacetate]	536.210967144	C30H34Cl2N4O	[2M+3H2O+2H]	1100.445054	HMDB32198
-mz_00006	1100.45	0.014838	[Lewis X trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB06568
-mz_00006	1100.45	0.014838	[O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB02060
-mz_00006	1100.45	0.014838	[Lewis a trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB06582
+mz_00001	175.01	1	[Hydroxidodioxidosulfidosulfate]	113.94453531	H2O3S2	[M+IsoProp+H]	175.009875	HMDB0060293
+mz_00001	175.01	4	[Mesna]	141.975835438	C2H6O3S2	[M+CH3OH+H]	175.009324	HMDB0003745
+mz_00001	175.01	5	[Silicic acid]	95.987885149	H4O4Si	[M+DMSO+H]	175.009105	HMDB0031436
+mz_00001	175.01	5	[De-O-methylsterigmatocystin]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0033657
+mz_00001	175.01	5	[Aurantricholide B]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0035230
+mz_00002	238.19	4	[Alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004043
+mz_00002	238.19	4	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0036086
+mz_00002	238.19	4	[Eucalyptol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004472
+mz_00002	238.19	4	[Geraniol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0005812
+mz_00002	238.19	4	[trans-(-)-p-Menth-1-en-3-ol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0035861
+mz_00003	420.16	2	[N-Desmethyl-O-hydroxy rosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060836
+mz_00003	420.16	2	[N-Desmethyl-p-hydroxyrosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060838
+mz_00003	420.16	3	[Benzyl glycinate 4-methylbenzenesulfonate salt]	337.098393413	C16H19NO5S	[M+2ACN+H]	420.158763	HMDB0033374
+mz_00003	420.16	3	[Glutarylglycine]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0000590
+mz_00003	420.16	3	[N-Acetylglutamic acid]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0001138
+mz_00004	780.32	2	[Niazicinin A]	369.142366717	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0031947
+mz_00004	780.32	7	[Mulberrofuran T]	716.298533006	C44H44O9	[M+ACN+Na]	780.314298	HMDB0035940
+mz_00004	780.32	10	[2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0033906
+mz_00004	780.32	10	[trans-Grandmarin isovalerate]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0039032
+mz_00004	780.32	10	[(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0032731
+mz_00005	956.25	6	[Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0035451
+mz_00005	956.25	6	[Petanin]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0038095
+mz_00005	956.25	9	[UNKNOWN]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0153300
+mz_00005	956.25	9	[Kaempferide 3-rhamnoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0040803
+mz_00005	956.25	9	[2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0141944
+mz_00006	1100.45	1	[NPC]	518.216534712	C28H30N4O6	[2M+ACN+Na]	1100.448834	HMDB0060499
+mz_00006	1100.45	4	[Cellulose triacetate]	536.210967144	C30H34Cl2N4O	[2M+3H2O+2H]	1100.445054	HMDB0032198
+mz_00006	1100.45	13	[Lewis X trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006568
+mz_00006	1100.45	13	[O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0002060
+mz_00006	1100.45	13	[Lewis a trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006582