Mercurial > repos > recetox > matchms_networking

diff test-data/remove_spectra/require_inchi_removed_spectra.msp @ 25:131baa30af82 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 13:01:47 +0000
parents ab8a33c370f5
children
line wrap: on
line diff
--- a/test-data/remove_spectra/require_inchi_removed_spectra.msp	Thu Nov 14 15:14:06 2024 +0000
+++ b/test-data/remove_spectra/require_inchi_removed_spectra.msp	Mon Jun 30 13:01:47 2025 +0000
@@ -7,65 +7,66 @@
 RETENTION_INDEX: 0.0
 SMILES: nan
 NUM PEAKS: 3
-292.0       999.0
-314.0       118.89
-348.0       734.24
+292.0	999.0
+314.0	118.89
+348.0	734.24
 
+COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
 FORMULA: C13H14O
 CASNO: 2000130-22-2
 ID: 7198
 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|
-COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
 PARENT_MASS: 186.1044655
 RETENTION_INDEX: 1588.0
 PUBCHEMID: 130762197
 NOMINAL_MASS: 186
 INCHI: nan
 NUM PEAKS: 20
-51.0        89.92
-63.0        89.92
-77.0        179.84
-88.0        39.96
-89.0        59.95
-91.0        49.95
-102.0       149.86
-113.0       49.95
-115.0       229.79
-127.0       139.87
-128.0       999.0
-129.0       199.82
-144.0       99.91
-155.0       119.89
-156.0       14.89
-157.0       1.1
-158.0       0.1
-186.0       39.96
-187.0       5.89
-188.0       0.5
+51.0	89.92
+63.0	89.92
+77.0	179.84
+88.0	39.96
+89.0	59.95
+91.0	49.95
+102.0	149.86
+113.0	49.95
+115.0	229.79
+127.0	139.87
+128.0	999.0
+129.0	199.82
+144.0	99.91
+155.0	119.89
+156.0	14.89
+157.0	1.1
+158.0	0.1
+186.0	39.96
+187.0	5.89
+188.0	0.5
 
+COMPOUND_NAME: C001
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C001
 RETENTION_TIME: 38.74
 RETENTION_INDEX: None
 NUM PEAKS: 16
-138.9121    10186226.0
-175.0641    26780143.0
-196.8658    21390430.0
-198.8647    21688594.0
-206.9034    26130980.0
-254.8252    23747536.0
-258.8237    15532799.0
-266.8652    9805546.0
-312.7841    10051801.0
-316.7777    10734168.0
-372.7383    19374863.0
-382.8218    12815572.0
-392.7685    10913351.0
-434.7287    9943329.0
-440.7322    10603010.0
-488.6825    12267966.0
+138.9121	10186226.0
+175.0641	26780143.0
+196.8658	21390430.0
+198.8647	21688594.0
+206.9034	26130980.0
+254.8252	23747536.0
+258.8237	15532799.0
+266.8652	9805546.0
+312.7841	10051801.0
+316.7777	10734168.0
+372.7383	19374863.0
+382.8218	12815572.0
+392.7685	10913351.0
+434.7287	9943329.0
+440.7322	10603010.0
+488.6825	12267966.0
 
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -76,7 +77,6 @@
 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]+
@@ -86,7 +86,7 @@
 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