view test-data/add_key/out_matchms_add_key.msp @ 0:80df426e7e47 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author recetox
date Thu, 30 May 2024 18:07:29 +0000
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NAME: C001
IONMODE: Negative
RETENTIONTIME: 38.74
RETENTIONINDEX: -1
SPECTRUMTYPE: Centroid
TOOL_USED: matchms
NUM PEAKS: 57
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550.6949    6104789.0
566.5977    5171811.0
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676.6436    1982714.0
800.4451    2792137.0

NAME: C002
IONMODE: Negative
RETENTIONTIME: 520.25
RETENTIONINDEX: 1234.5
SPECTRUMTYPE: Centroid
TOOL_USED: matchms
NUM PEAKS: 35
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1217.807    3565334.0

NAME: C003
IONMODE: Negative
RETENTIONTIME: 483.67
SPECTRUMTYPE: Centroid
TOOL_USED: matchms
NUM PEAKS: 26
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1072.1671   5096642.0

NAME: C004
IONMODE: Negative
RETENTIONTIME: 473.48
SPECTRUMTYPE: Centroid
TOOL_USED: matchms
NUM PEAKS: 24
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170.2437    1237313.0
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1018.6656   120599518.0
1019.6555   57647644.0
1020.6591   12469103.0

NAME: C005
IONMODE: Negative
RETENTIONTIME: 41.72
SPECTRUMTYPE: Centroid
TOOL_USED: matchms
NUM PEAKS: 20
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