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annotate 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
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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11
a90832e6acb2 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
tomnl
parents: 1
diff changeset
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA
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fc9bb7e49a3a planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
parents:
diff changeset
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
fc9bb7e49a3a planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
parents:
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3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
fc9bb7e49a3a planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
parents:
diff changeset
4 XCMS groupid (grpid): 12
11
a90832e6acb2 planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit bbbcc75d51c020446fd00d76f908a6250266cfea
tomnl
parents: 1
diff changeset
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
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fc9bb7e49a3a planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
parents:
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6 PK$NUM_PEAK: 2
fc9bb7e49a3a planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
parents:
diff changeset
7 PK$PEAK: m/z int. rel.int.
fc9bb7e49a3a planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
parents:
diff changeset
8 112.050884246826 502873.46875 100
fc9bb7e49a3a planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
parents:
diff changeset
9 126.53768157959 2499.31469726562 0.5
fc9bb7e49a3a planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
tomnl
parents:
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10