Mercurial > repos > computational-metabolomics > mspurity_filterfragspectra

annotate test-data/combineAnnotations_input_beams.tsv @ 9:a8842e5e75a7 draft default tip

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
author computational-metabolomics
date Thu, 13 Jun 2024 11:43:16 +0000
parents 96af79da0cc6
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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96af79da0cc6 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
1 name mz rt intensity exact_mass ppm_error adduct C H N O P S molecular_formula compound_name compound_id
96af79da0cc6 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
2 M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 L-Proline HMDB0000162
96af79da0cc6 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
3 M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 Phosphorus HMDB0001315
96af79da0cc6 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
4 M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 D-Proline HMDB0003411
96af79da0cc6 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
5 M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 Acetamidopropanal HMDB0012880
96af79da0cc6 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
6 M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 4-Amino-2-methylenebutanoic acid HMDB0030409
96af79da0cc6 "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff changeset
7 M116T48 116.070798346478 48.102596282959 111060511.65675 116.070605 -1.66576609124689 [M+H]+ 5 9 1 2 0 0 C5H9NO2 Pterolactam HMDB0034208