Mercurial > repos > tomnl > mspurity_dimspredictpuritysingle

diff test-data/createMSP_output_av_all_and_all_xcms.msp @ 11:a90832e6acb2 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
author tomnl
date Fri, 13 Sep 2019 11:57:28 -0400
parents 92dbd3a31caf
children 1389e565f95e
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--- a/test-data/createMSP_output_av_all_and_all_xcms.msp	Thu Jun 27 12:40:06 2019 -0400
+++ b/test-data/createMSP_output_av_all_and_all_xcms.msp	Fri Sep 13 11:57:28 2019 -0400
@@ -1,8 +1,8 @@
-RECORD_TITLE:  MZ:112.0508 | RT:67.5 | grpid:12 | file:NA
+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:1.11.1 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100