Mercurial > repos > recetox > matchms_metadata_merge

diff test-data/remove_spectra/require_precursor_mz.msp @ 17:e23c14cee5a9 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:03:32 +0000
parents 6e965d099233
children
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--- a/test-data/remove_spectra/require_precursor_mz.msp	Thu Nov 14 15:09:15 2024 +0000
+++ b/test-data/remove_spectra/require_precursor_mz.msp	Mon Jun 30 13:03:32 2025 +0000
@@ -1,3 +1,4 @@
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -8,7 +9,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Perylene
 RETENTION_TIME: None
 RETENTION_INDEX: 2886.9
 ADDUCT: [M]+
@@ -18,7 +18,7 @@
 PARENT_MASS: 251.08595400000002
 PRECURSOR_MZ: 251.08540542009078
 NUM PEAKS: 3
-250.07765   0.3282529462971431
-252.09323   1.0
-253.09656   0.20573802940517583
+250.07765	0.3282529462971431
+252.09323	1.0
+253.09656	0.20573802940517583