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view test-data/createMSP_output_av_all_and_all_xcms.msp @ 14:1f74d9d92834 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit ee6b57a84748b56c26646f7c37feabcb87a25430
author tomnl
date Fri, 27 Sep 2019 09:16:59 -0400
parents e0b1da3ed06b
children 42bfb67c3b62
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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:1.11.3 
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050884246826	502873.46875	100
126.53768157959	2499.31469726562	0.5