Mercurial > repos > fgiacomoni > hr2
diff test-data/out3.tabular @ 1:e2cbcf6fa22e draft
master branch Updating with tag :CI_COMMIT_TAG - - Fxx
| author | fgiacomoni |
|---|---|
| date | Sun, 11 Dec 2022 17:16:43 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/out3.tabular Sun Dec 11 17:16:43 2022 +0000 @@ -0,0 +1,19 @@ +ID MASS_SUBMIT CPD_FORMULA CPD_MW DELTA +mass_01 427.019898895 C18H10N3O8P1 427.0205509 -0.65 +mass_01 427.019898895 C13H7N11O3P2 427.0208564 -0.96 +mass_01 427.019898895 C12H11N7O7P2 427.0195190 0.38 +mass_01 427.019898895 C22H12N3O1P3 427.0193219 0.58 +mass_01 427.019898895 C13H5N11O5S1 427.0195830 0.32 +mass_01 427.019898895 C10H14N5O10P1S1 427.0198990 -0.00 +mass_01 427.019898895 C20H15N1O4P2S1 427.0197019 0.20 +mass_01 427.019898895 C21H9N5O2S2 427.0197659 0.13 +mass_01 427.019898895 C13H15N7O2P2S2 427.0203874 -0.49 +mass_01 427.019898895 C12H19N3O6P2S2 427.0190500 0.85 +mass_01 427.019898895 C10H24N1O7P3S2 427.0207034 -0.80 +mass_01 427.019898895 C14H9N11S3 427.0204514 -0.55 +mass_01 427.019898895 C13H13N7O4S3 427.0191140 0.78 +mass_01 427.019898895 C11H18N5O5P1S3 427.0207674 -0.87 +mass_01 427.019898895 C10H22N1O9P1S3 427.0194300 0.47 +mass_01 427.019898895 C21H17N1O1S4 427.0192969 0.60 +mass_01 427.019898895 C13H23N3O1P2S4 427.0199184 -0.02 +mass_01 427.019898895 C11H26N1O4P1S5 427.0202984 -0.40