diff test-data/subsetting/subsetting_output2.msp @ 5:ec100506fbe3 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
author recetox
date Wed, 22 Nov 2023 14:45:57 +0000
parents
children 91b4b0c9a384
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/subsetting/subsetting_output2.msp	Wed Nov 22 14:45:57 2023 +0000
@@ -0,0 +1,60 @@
+IONMODE: Negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C003
+RETENTION_TIME: 483.67
+TOOL_USED: matchms
+NUM PEAKS: 26
+265.2529    11366224.0
+266.2564    1420444.0
+279.6362    29849749.0
+280.6546    8848921.0
+288.6414    202172046.0
+378.2093    15309961.0
+379.1966    2902366.0
+522.3565    4089569222.0
+523.354     1201714423.0
+549.3267    63300808.0
+576.2749    7386007.0
+577.3074    2354251.0
+617.2778    2323470.0
+625.4543    4040374.0
+796.9808    13576738.0
+797.9841    6368973.0
+809.9883    12596682.0
+810.9916    6601055.0
+1043.7028   144351468.0
+1044.7068   83271854.0
+1045.706    27998321.0
+1046.7131   6505178.0
+1058.1594   20718345.0
+1059.1626   6608764.0
+1071.1639   15461047.0
+1072.1671   5096642.0
+
+IONMODE: Negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C005
+RETENTION_TIME: 41.72
+TOOL_USED: matchms
+NUM PEAKS: 20
+218.1386    14009249.0
+337.0623    88672453.0
+338.0654    8770055.0
+353.0361    37061354.0
+359.0443    48435582.0
+360.0459    5025128.0
+375.018     29159485.0
+376.0216    2740193.0
+381.0261    13522755.0
+396.9999    10317665.0
+417.0027    13822994.0
+418.9966    4386311.0
+432.9764    9779399.0
+438.9851    11307111.0
+440.9796    3364168.0
+454.9592    9820452.0
+456.9603    3774845.0
+470.9263    3632486.0
+512.8989    4072570.0
+572.871     3485486.0
+