Mercurial > repos > computational-metabolomics > mspurity_dimspredictpuritysingle

diff test-data/createMSP_output_av_all_and_all_xcms.msp @ 0:e96082a25ff0 draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 13:42:05 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/createMSP_output_av_all_and_all_xcms.msp	Wed Nov 27 13:42:05 2019 -0500
@@ -0,0 +1,10 @@
+RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+XCMS groupid (grpid): 12
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+112.050884246826	502873.46875	100
+126.53768157959	2499.31469726562	0.5
+