Mercurial > repos > recetox > matchms_formatter

diff test-data/subsetting/subsetting_output.msp @ 23:34439ffa6a60 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:39:25 +0000
parents 37da26e798f2
children
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--- a/test-data/subsetting/subsetting_output.msp	Mon Jan 15 12:25:49 2024 +0000
+++ b/test-data/subsetting/subsetting_output.msp	Mon Feb 05 10:39:25 2024 +0000
@@ -1,9 +1,8 @@
+NAME: C001
 IONMODE: Negative
+RETENTIONTIME: 38.74
+RETENTIONINDEX: -1
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C001
-RETENTION_TIME: 38.74
-RETENTION_INDEX: -1
-TOOL_USED: matchms
 NUM PEAKS: 57
 138.9121    10186226.0
 148.9337    1008656.0
@@ -63,12 +62,11 @@
 676.6436    1982714.0
 800.4451    2792137.0
 
+NAME: C002
 IONMODE: Negative
+RETENTIONTIME: 520.25
+RETENTIONINDEX: 1234.5
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C002
-RETENTION_TIME: 520.25
-RETENTION_INDEX: 1234.5
-TOOL_USED: matchms
 NUM PEAKS: 35
 131.1733    1971789.0
 267.2688    6103973.0
@@ -106,11 +104,10 @@
 1216.8041   4439324.0
 1217.807    3565334.0
 
+NAME: C004
 IONMODE: Negative
+RETENTIONTIME: 473.48
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C004
-RETENTION_TIME: 473.48
-TOOL_USED: matchms
 NUM PEAKS: 24
 124.1405    6517662.0
 170.2437    1237313.0