Mercurial > repos > marie-tremblay-metatoul > 2dnmrannotation

comparison test-data/2DNMRAnnotation_annotationCombination.tabular @ 3:546c7ccd2ed4 draft default tip

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"planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics commit 911f4beba3dcb25c1033e8239426f8f763683523"
author workflow4metabolomics
date Fri, 04 Feb 2022 09:01:11 +0000
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2:dff7bde22102 3:546c7ccd2ed4
1 Metabolite score.COSY score.HMBC score.HSQC score.JRES score.TOCSY averageScore
2 butyric acid 0.5 0.38 0.33 0.92 0 0.43
3 cadaverine 0.5 0.67 0.33 0.62 0 0.42
4 carnitine 0.5 0.64 1 0.61 0 0.55
5 choline chloride 0 0.5 0.67 0.71 0 0.38
6 d-glucose 0 0.36 0.67 0.81 0 0.37
7 dimethylamine NA NA 0 1 0 0.33
8 fumaric acid NA 1 1 1 NA 1
9 glycine NA NA NA 1 NA 1
10 glycine betaine NA 0.67 1 1 NA 0.89
11 hippuric acid 0 0.7 1 1 0 0.54
12 isoleucine 0 0.41 1 0.38 0 0.36
13 l-alanine 0.5 0.75 1 1 1 0.85
14 l-asparagine 0.8 0.78 1 1 0 0.72
15 l-aspartic acid 0 0.67 1 1 0 0.53
16 l-glutamine 0 1 1 0.58 0 0.52
17 l-histidine 0 0.41 1 0.43 0 0.37
18 l-lactic acid (sodium salt) 0 0.5 1 1 0 0.5
19 l-proline 0 0.52 1 0.41 0 0.39
20 l-threonine 0.5 0.71 0.67 1 0 0.58
21 l-tryptophan 0.31 0.56 1 0.52 0 0.48
22 l-valine 0.4 0.57 0.75 0.75 0 0.49
23 n,n-dimethylglycine NA NA NA 0.33 NA 0.33