Mercurial > repos > computational-metabolomics > metfrag

diff test-data/invalid_adduct.msp @ 0:fd5c0b39569a draft

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
author computational-metabolomics
date Wed, 05 Feb 2020 12:30:06 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/invalid_adduct.msp	Wed Feb 05 12:30:06 2020 -0500
@@ -0,0 +1,13 @@
+NAME:  MZ:70.0659 | RT:1483 | XCMS_group:1 | file:1 | scan:NA | pid:NA
+PRECURSORMZ: 70.0658950805664
+ADDUCT: [M+INVALID_ADDUCT]+
+Comment:
+Num Peaks: 8
+50.4781379699707	3487.4296875	4.61
+51.0193099975586	3390.96948242188	4.49
+53.0031509399414	10011.958984375	13.25
+53.5898513793945	4252.7880859375	5.63
+54.3787727355957	3541.5107421875	4.69
+69.0455169677734	9650.0107421875	12.77
+70.0660934448242	37168.609375	49.18
+82.9910659790039	4077.36694335938	5.39