Mercurial > repos > recetox > mfassignr_kmdnoise
diff test-data/recal/recalibrants.tabular @ 0:f60df05dd038 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/mfassignr commit 87bb82e07c57753a71d9ce4efc757c4367200d15
| author | recetox |
|---|---|
| date | Thu, 15 Aug 2024 12:02:14 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/recal/recalibrants.tabular Thu Aug 15 12:02:14 2024 +0000 @@ -0,0 +1,677 @@ +"abundance" "exp_mass" "theor_mass" "recal_err" "orig_err" +115.054231533359 "C9H6" 115.05422664356 0.728984639913248 0.0424999510570841 +117.069572629504 "C9H8" 117.06987670736 3.36888732269624 2.59740476844203 +117.069742846604 "C9H8" 117.06987670736 1.91490980541242 1.14342612941356 +117.070083035453 "C9H8" 117.06987670736 0.990949465277487 1.76243538306623 +119.049041072813 "C8H6O" 119.04914126586 1.61309474232647 0.841610833463941 +119.085478343665 "C9H10" 119.08552677116 1.17814571129887 0.406661466893596 +121.028406955477 "C7H4O2" 121.02840582436 0.762138685010039 0.00934588037431393 +121.028559025627 "C7H4O2" 121.02840582436 0.494343474380556 1.2658290090465 +121.028559025773 "C7H4O2" 121.02840582436 0.49434468072811 1.26583021539405 +121.064480614559 "C8H8O" 121.06479132966 3.33800169223651 2.56651911411759 +121.064772496781 "C8H8O" 121.06479132966 0.927044769004804 0.155560330847126 +121.064839051124 "C8H8O" 121.06479132966 0.377303668240503 0.394181194019159 +121.101133005817 "C9H12" 121.10117683496 1.13340597227909 0.361921693424699 +123.044127955122 "C7H6O2" 123.04405588816 0.185784534949134 0.585700475091766 +123.044311353059 "C7H6O2" 123.04405588816 1.30472058698086 2.07620674688039 +123.044312115776 "C7H6O2" 123.04405588816 1.31091931316403 2.08240547779882 +123.08040073282 "C8H10O" 123.08044139346 1.10184255966829 0.330358256357986 +123.080583711079 "C8H10O" 123.08044139346 0.384812149861727 1.15629760003515 +123.080584214953 "C8H10O" 123.08044139346 0.38890600589622 1.16039145930252 +123.116871592357 "C9H14" 123.11682689876 0.408467059606618 0.363017778564131 +125.059595214589 "C7H8O2" 125.05970595196 1.65695989747293 0.885476022511153 +125.059596220818 "C7H8O2" 125.05970595196 1.64891391487979 0.87743003366822 +125.059782634153 "C7H8O2" 125.05970595196 0.158320363837114 0.613164667335975 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