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diff test-data/out_test02.txt @ 2:a3744fb3605c draft

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planemo upload commit e3e676478019ab709f0043c09b02ba93e042957f
author fgiacomoni
date Fri, 25 Nov 2016 05:05:54 -0500
parents
children 6091a80df951
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out_test02.txt	Fri Nov 25 05:05:54 2016 -0500
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+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