diff test-data/out_test02.tabular @ 4:6091a80df951 draft

planemo upload commit e2dfb6f7afeeb7767ef83e9e2c3a2d3e6a94ae98

--- a/test-data/out_test02.tabular	Mon Feb 20 09:55:54 2017 -0500
+++ b/test-data/out_test02.tabular	Fri Jan 19 09:38:17 2018 -0500
@@ -1,7 +1,7 @@
 id	mz	rt	hmdb(delta::name::mz::formula::adduct::id)
 1	7.02080998	49.38210915	NONE
-2	75.05547146	0.658528069	0.00018246::[N-Nitrosodimethylamine]::74.048012824::C2H6N2O::[M+H]::HMDB31419 | 0.00018246::[Acetylhydrazine]::74.048012824::C2H6N2O::[M+H]::HMDB60428 | 0.00018346::[Creatine]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB00064 | 0.00018346::[Beta-Guanidinopropionic acid]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB13222 | 0.00018446::[Nitrogen oxides]::33.021463723::H3NO::[M+ACN+H]::HMDB32439
-3	75.08059797	1743.94267	0.00015697::[1-Butanol]::74.073164942::C4H10O::[M+H]::HMDB04327 | 0.00015697::[UNKNOWN]::74.073164942::C4H10O::[M+H]::HMDB62103 | 0.00015697::[2-Butanol]::74.073164942::C4H10O::[M+H]::HMDB11469 | 0.00015697::[Isobutanol]::74.073164942::C4H10O::[M+H]::HMDB06006 | 0.00015697::[2-Methylpropan-2-ol]::74.073164942::C4H10O::[M+H]::HMDB31456
-4	76.03942694	51.23158899	0.00012294::[L-Aspartic acid]::133.037507717::C4H7NO4::[M+H+NH4]::HMDB00191 | 0.00012294::[Ethyl nitrite]::75.032028409::C2H5NO2::[M+H]::HMDB31239 | 0.00012294::[Glycine]::75.032028409::C2H5NO2::[M+H]::HMDB00123 | 0.00012294::[Acetohydroxamic Acid]::75.032028409::C2H5NO2::[M+H]::HMDB14691 | 0.00012294::[Iminodiacetic acid]::133.037507717::C4H7NO4::[M+H+NH4]::HMDB11753
-5	76.07584477	50.51249853	0.00015477::[1-Amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB12136 | 0.00015477::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB00925 | 0.00015677::[Allyl alcohol]::58.041864814::C3H6O::[M+NH4]::HMDB31652 | 0.00015677::[UNKNOWN]::58.041864813::C3H6O::[M+NH4]::HMDB62143 | 0.00015677::[Methyloxirane]::58.041864814::C3H6O::[M+NH4]::HMDB31558
-6	76.07593168	0.149308136	0.00024168::[1-Amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB12136 | 0.00024168::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB00925 | 0.00024368::[Allyl alcohol]::58.041864814::C3H6O::[M+NH4]::HMDB31652 | 0.00024368::[UNKNOWN]::58.041864813::C3H6O::[M+NH4]::HMDB62143 | 0.00024368::[Methyloxirane]::58.041864814::C3H6O::[M+NH4]::HMDB31558
+2	75.05547146	0.658528069	2::[N-Nitrosodimethylamine]::74.048012824::C2H6N2O::[M+H]::HMDB0031419 | 2::[Acetylhydrazine]::74.048012824::C2H6N2O::[M+H]::HMDB0060428 | 2::[glycinamide]::74.048012824::C2H6N2O::[M+H]::HMDB0062472 | 2::[Creatine]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB0000064 | 2::[Beta-Guanidinopropionic acid]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB0013222
+3	75.08059797	1743.94267	0::[UNKNOWN]::177.943225506::H4O7P2::[M+H+2Na]::HMDB0155221 | 2::[1-Butanol]::74.073164942::C4H10O::[M+H]::HMDB0004327 | 2::[UNKNOWN]::74.073164942::C4H10O::[M+H]::HMDB0062103 | 2::[1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether]::74.073164942::C4H10O::[M+H]::HMDB0062326 | 2::[2-Butanol]::74.073164942::C4H10O::[M+H]::HMDB0011469
+4	76.03942694	51.23158899	2::[L-Aspartic acid]::133.037507717::C4H7NO4::[M+H+NH4]::HMDB0000191 | 2::[Ethyl nitrite]::75.032028409::C2H5NO2::[M+H]::HMDB0031239 | 2::[1-deoxy-1-(N6-lysino)-D-fructose]::133.037507709::C4H7NO4::[M+H+NH4]::HMDB0062186 | 2::[Glycine]::75.032028409::C2H5NO2::[M+H]::HMDB0000123 | 2::[Acetohydroxamic Acid]::75.032028409::C2H5NO2::[M+H]::HMDB0014691
+5	76.07584477	50.51249853	2::[3-aminopropan-1-ol]::75.068413915::C3H9NO::[M+H]::HMDB0140038 | 2::[1-Amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB0012136 | 2::[2-(methylamino)ethan-1-ol]::75.068413914::C3H9NO::[M+H]::HMDB0142449 | 2::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB0000925 | 2::[Allyl alcohol]::58.041864814::C3H6O::[M+NH4]::HMDB0031652
+6	76.07593168	0.149308136	3::[3-aminopropan-1-ol]::75.068413915::C3H9NO::[M+H]::HMDB0140038 | 3::[1-Amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB0012136 | 3::[2-(methylamino)ethan-1-ol]::75.068413914::C3H9NO::[M+H]::HMDB0142449 | 3::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB0000925 | 3::[Allyl alcohol]::58.041864814::C3H6O::[M+NH4]::HMDB0031652