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diff test-data/out_test02.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 625fa968d99a
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--- a/test-data/out_test02.txt	Mon Feb 20 09:55:54 2017 -0500
+++ b/test-data/out_test02.txt	Fri Jan 19 09:38:17 2018 -0500
@@ -1,27 +1,27 @@
 ID	Query(Da)	Delta	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
 mz_00001	7.02080998	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
-mz_00002	75.05547146	0.00018246	[N-Nitrosodimethylamine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB31419
-mz_00002	75.05547146	0.00018246	[Acetylhydrazine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB60428
-mz_00002	75.05547146	0.00018346	[Creatine]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB00064
-mz_00002	75.05547146	0.00018346	[Beta-Guanidinopropionic acid]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB13222
-mz_00002	75.05547146	0.00018446	[Nitrogen oxides]	33.021463723	H3NO	[M+ACN+H]	75.055287	HMDB32439
-mz_00003	75.08059797	0.00015697	[1-Butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB04327
-mz_00003	75.08059797	0.00015697	[UNKNOWN]	74.073164942	C4H10O	[M+H]	75.080441	HMDB62103
-mz_00003	75.08059797	0.00015697	[2-Butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB11469
-mz_00003	75.08059797	0.00015697	[Isobutanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB06006
-mz_00003	75.08059797	0.00015697	[2-Methylpropan-2-ol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB31456
-mz_00004	76.03942694	0.00012294	[L-Aspartic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB00191
-mz_00004	76.03942694	0.00012294	[Ethyl nitrite]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB31239
-mz_00004	76.03942694	0.00012294	[Glycine]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB00123
-mz_00004	76.03942694	0.00012294	[Acetohydroxamic Acid]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB14691
-mz_00004	76.03942694	0.00012294	[Iminodiacetic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB11753
-mz_00005	76.07584477	0.00015477	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB12136
-mz_00005	76.07584477	0.00015477	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB00925
-mz_00005	76.07584477	0.00015677	[Allyl alcohol]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB31652
-mz_00005	76.07584477	0.00015677	[UNKNOWN]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB62143
-mz_00005	76.07584477	0.00015677	[Methyloxirane]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB31558
-mz_00006	76.07593168	0.00024168	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB12136
-mz_00006	76.07593168	0.00024168	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB00925
-mz_00006	76.07593168	0.00024368	[Allyl alcohol]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB31652
-mz_00006	76.07593168	0.00024368	[UNKNOWN]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB62143
-mz_00006	76.07593168	0.00024368	[Methyloxirane]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB31558
+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	[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_00003	75.08059797	0	[UNKNOWN]	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	[UNKNOWN]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0062103
+mz_00003	75.08059797	2	[1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0062326
+mz_00003	75.08059797	2	[2-Butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0011469
+mz_00004	76.03942694	2	[L-Aspartic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB0000191
+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	[Glycine]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0000123
+mz_00004	76.03942694	2	[Acetohydroxamic Acid]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0014691
+mz_00005	76.07584477	2	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
+mz_00005	76.07584477	2	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
+mz_00005	76.07584477	2	[2-(methylamino)ethan-1-ol]	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	[Allyl alcohol]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB0031652
+mz_00006	76.07593168	3	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
+mz_00006	76.07593168	3	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
+mz_00006	76.07593168	3	[2-(methylamino)ethan-1-ol]	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	[Allyl alcohol]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB0031652