Mercurial > repos > recetox > matchms_networking

diff test-data/add_key/add_key_test2_out.msp @ 25:131baa30af82 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:01:47 +0000
parents 7985c63a880c
children
line wrap: on
line diff
--- a/test-data/add_key/add_key_test2_out.msp	Thu Nov 14 15:14:06 2024 +0000
+++ b/test-data/add_key/add_key_test2_out.msp	Mon Jun 30 13:01:47 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
 COLLISION_ENERGY: 70eV
@@ -18,10 +18,11 @@
 ADDUCT: [M]+
 TOOL_USED: matchms
 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
 
+COMPOUND_NAME: Phenanthrene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -32,7 +33,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Phenanthrene
 RETENTION_TIME: None
 RETENTION_INDEX: 1832.9
 COLLISION_ENERGY: 70eV
@@ -42,9 +42,9 @@
 ADDUCT: [M]+
 TOOL_USED: matchms
 NUM PEAKS: 5
-152.0619    0.1657993569424221
-176.062     0.24558560966311757
-177.06982   0.12764433529926775
-178.0775    1.0
-179.08078   0.16394988149600653
+152.0619	0.1657993569424221
+176.062	0.24558560966311757
+177.06982	0.12764433529926775
+178.0775	1.0
+179.08078	0.16394988149600653