Mercurial > repos > fgiacomoni > hmdb_ms_search

annotate test-data/out_test02.tabular @ 3:505956db90c5 draft

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planemo upload commit 08ff14d8ba34cbd43461ff041d4a3b8df5bbdba7
author fgiacomoni
date Mon, 20 Feb 2017 09:55:54 -0500
parents 6d0a0f8f672a
children 6091a80df951
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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6d0a0f8f672a planemo upload commit f67323ae4fa7fdbd9f4518ede105a7d7cd44b471
fgiacomoni
parents:
diff changeset
1 id mz rt hmdb(delta::name::mz::formula::adduct::id)
6d0a0f8f672a planemo upload commit f67323ae4fa7fdbd9f4518ede105a7d7cd44b471
fgiacomoni
parents:
diff changeset
2 1 7.02080998 49.38210915 NONE
6d0a0f8f672a planemo upload commit f67323ae4fa7fdbd9f4518ede105a7d7cd44b471
fgiacomoni
parents:
diff changeset
3 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
6d0a0f8f672a planemo upload commit f67323ae4fa7fdbd9f4518ede105a7d7cd44b471
fgiacomoni
parents:
diff changeset
4 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
6d0a0f8f672a planemo upload commit f67323ae4fa7fdbd9f4518ede105a7d7cd44b471
fgiacomoni
parents:
diff changeset
5 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
6d0a0f8f672a planemo upload commit f67323ae4fa7fdbd9f4518ede105a7d7cd44b471
fgiacomoni
parents:
diff changeset
6 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
6d0a0f8f672a planemo upload commit f67323ae4fa7fdbd9f4518ede105a7d7cd44b471
fgiacomoni
parents:
diff changeset
7 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