Mercurial > repos > computational-metabolomics > mspurity_purityx
view test-data/combineAnnotations_input_probmetab.tsv @ 8:b16952cc06d2 draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
| author | computational-metabolomics |
|---|---|
| date | Wed, 12 Jun 2024 16:02:20 +0000 |
| parents | a141be614e76 |
| children |
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name namecustom mz mzmin mzmax rt rtmin rtmax npeaks BLANK.P.WAX.2.AMD.0.LC.MS.POSITIVE ANIMAL.P.WAX.2.AMD.0.LC.MS.POSITIVE ANIMAL.P.WAX.2.AMD.0.LC.MSMS.POSITIVE isotopes adduct pcgroup propmz mpc proba M116T48 104.106973271895 104.106955287478 104.106991256313 359.862889 359.826504 359.899274 2 0 0 2 [2][M]+ 22 NA NA NA M107T71 104.107030464189 104.106984676963 104.107042846235 371.788312 370.845046 376.205158 3 0 3 0 [1][M]+ 21 NA NA NA M108T47 104.992236979634 104.992192750892 104.99227099396 459.515063 456.526458 463.963424 6 0 5 1 [M+Na]+ 82.003 3 NA NA NA M110T48 105.089907268842 105.089885488134 105.089975689328 175.613778 173.474062 181.67533 3 0 1 2 2 NA NA NA M111T91 105.11025140006 105.110231257297 105.110271542824 359.862889 359.826504 359.899274 2 0 0 2 [2][M+1]+ 22 NA NA NA M112T55 105.110283962945 105.110239712615 105.110299928917 371.788312 370.845046 376.205158 3 0 3 0 [1][M+1]+ 21 NA NA NA M113T41 110.034674397147 110.034639940416 110.034699261062 442.404701 436.574584 444.17666 4 0 4 0 9 NA NA NA M113T84 113.070745331511 113.070718897466 113.070777260971 109.38458 108.295648 113.605798 6 0 4 2 225 NA NA NA M115T45 113.132038869213 113.132002009919 113.132085865821 34.4908844 33.8765988 35.138902 4 0 2 2 1 NA NA NA M116T48 112.999616555967 112.999581977151 112.999651134783 463.493504 462.327586 464.659422 2 0 0 2 431 NA NA NA M117T48 116.000903341961 115.998346142218 116.000963108016 35.1889595 34.9201112 36.6416092 8 0 4 2 1 NA NA NA M118T48 119.085211610685 119.08252850984 119.08530671848 39.0737754 35.959209 45.9382142 16 5 5 1 1 118.077386610685 cpd:C14395;cpd:C19549 0.512;0.488 M119T48 121.028174706077 121.028124729155 121.028217124878 35.1219624 33.876746 37.3323522 6 0 4 2 1 NA NA NA M120T43 121.100892266604 121.100863233399 121.100910202317 36.1032512 35.959209 37.6828536 3 0 1 2 1 NA NA NA M121T41 124.03919990525 124.039132829123 124.039264850136 203.05685 195.713784 207.195788 7 0 5 2 [3][M]+ 7 123.03192390525 cpd:C00253;cpd:C06813;cpd:C10164;cpd:C07446 0.283;0.242;0.24;0.235 M121T71 124.897102002773 124.897045831144 124.897161445541 78.951638 77.505502 80.899414 7 0 5 2 286 NA NA NA M122T45 125.0424696643 125.036088730982 125.042510820886 203.05685 195.713784 207.195788 9 0 5 2 [3][M+1]+ 7 NA NA NA