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diff test-data/out_test02.txt @ 21:63ba1cb240b7 draft

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Prod branch Updating - - Fxx
author fgiacomoni
date Thu, 14 Feb 2019 08:36:52 -0500
parents 625fa968d99a
children 453fbe98925a
line wrap: on
line diff
--- a/test-data/out_test02.txt	Wed Jan 23 07:49:34 2019 -0500
+++ b/test-data/out_test02.txt	Thu Feb 14 08:36:52 2019 -0500
@@ -1,27 +1,27 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	7.02080998	68	[Beryllium]	9.012182135	Be	[M+NH4-H2O]	7.02033	HMDB0002387
+mz_00001	7.02080998	68	[Beryllium(2+)]	9.012182135	Be	[M+NH4-H2O]	7.02033	HMDB0002387
 mz_00002	75.05547146	2	[N-Nitrosodimethylamine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0031419
-mz_00002	75.05547146	2	[Acetylhydrazine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0060428
-mz_00002	75.05547146	2	[glycinamide]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0062472
+mz_00002	75.05547146	2	[Acetohydrazide]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0060428
+mz_00002	75.05547146	2	[Glycinamid]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0062472
 mz_00002	75.05547146	2	[Creatine]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0000064
-mz_00002	75.05547146	2	[Beta-Guanidinopropionic acid]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0013222
+mz_00002	75.05547146	2	[3-Guanidinopropanoic acid]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0013222
 mz_00003	75.08059797	0	[Pyrophosphate]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0000250
-mz_00003	75.08059797	0	[UNKNOWN]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0155221
+mz_00003	75.08059797	0	[Pyrophosphate]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0155221
 mz_00003	75.08059797	2	[1-Butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0004327
-mz_00003	75.08059797	2	[2-Methylpropan-2-ol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0031456
+mz_00003	75.08059797	2	[Tert-butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0031456
 mz_00003	75.08059797	2	[Isobutanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0006006
 mz_00004	76.03942694	2	[L-Aspartic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB0000191
-mz_00004	76.03942694	2	[UNKNOWN]	74.024751953	C2H4NO2	[M+H]	76.039304	HMDB0161401
+mz_00004	76.03942694	2	[Glycinate]	74.024751953	C2H4NO2	[M+H]	76.039304	HMDB0161401
 mz_00004	76.03942694	2	[Ethyl nitrite]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0031239
-mz_00004	76.03942694	2	[1-deoxy-1-(N6-lysino)-D-fructose]	133.037507709	C4H7NO4	[M+H+NH4]	76.039304	HMDB0062186
-mz_00004	76.03942694	2	[N-acetyl-seryl-aspartate]	133.037507709	C4H7NO4	[M+H+NH4]	76.039304	HMDB0062501
-mz_00005	76.07584477	2	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
-mz_00005	76.07584477	2	[2-(methylamino)ethan-1-ol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
+mz_00004	76.03942694	2	[Aspartic acid]	133.037507709	C4H7NO4	[M+H+NH4]	76.039304	HMDB0062186
+mz_00004	76.03942694	2	[Aspartic acid]	133.037507709	C4H7NO4	[M+H+NH4]	76.039304	HMDB0062501
+mz_00005	76.07584477	2	[Propanolamine]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
+mz_00005	76.07584477	2	[N-Methylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
 mz_00005	76.07584477	2	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0000925
-mz_00005	76.07584477	2	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
-mz_00005	76.07584477	2	[UNKNOWN]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0168716
-mz_00006	76.07593168	3	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
-mz_00006	76.07593168	3	[2-(methylamino)ethan-1-ol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
+mz_00005	76.07584477	2	[1-amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
+mz_00005	76.07584477	2	[2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0168716
+mz_00006	76.07593168	3	[Propanolamine]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
+mz_00006	76.07593168	3	[N-Methylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
 mz_00006	76.07593168	3	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0000925
-mz_00006	76.07593168	3	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
-mz_00006	76.07593168	3	[UNKNOWN]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0168716
+mz_00006	76.07593168	3	[1-amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
+mz_00006	76.07593168	3	[2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0168716