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

"planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics commit 911f4beba3dcb25c1033e8239426f8f763683523"

3:546c7ccd2ed4

Metabolite	score.COSY	score.HMBC	score.HSQC	score.JRES	score.TOCSY	averageScore
butyric acid	0.5	0.38	0.33	0.92	0	0.43
cadaverine	0.5	0.67	0.33	0.62	0	0.42
carnitine	0.5	0.64	1	0.61	0	0.55
choline chloride	0	0.5	0.67	0.71	0	0.38
d-glucose	0	0.36	0.67	0.81	0	0.37
dimethylamine	NA	NA	0	1	0	0.33
fumaric acid	NA	1	1	1	NA	1
glycine	NA	NA	NA	1	NA	1
glycine betaine	NA	0.67	1	1	NA	0.89
hippuric acid	0	0.7	1	1	0	0.54
isoleucine	0	0.41	1	0.38	0	0.36
l-alanine	0.5	0.75	1	1	1	0.85
l-asparagine	0.8	0.78	1	1	0	0.72
l-aspartic acid	0	0.67	1	1	0	0.53
l-glutamine	0	1	1	0.58	0	0.52
l-histidine	0	0.41	1	0.43	0	0.37
l-lactic acid (sodium salt)	0	0.5	1	1	0	0.5
l-proline	0	0.52	1	0.41	0	0.39
l-threonine	0.5	0.71	0.67	1	0	0.58
l-tryptophan	0.31	0.56	1	0.52	0	0.48
l-valine	0.4	0.57	0.75	0.75	0	0.49
n,n-dimethylglycine	NA	NA	NA	0.33	NA	0.33