Mercurial > repos > recetox > matchms_subsetting

diff test-data/split/chunk-size/chunk_1.msp @ 18:6ac4a790adad 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 13:05:31 +0000
parents 4ef214cf07c1
children
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line diff
--- a/test-data/split/chunk-size/chunk_1.msp	Thu Nov 14 15:13:02 2024 +0000
+++ b/test-data/split/chunk-size/chunk_1.msp	Mon Jun 30 13:05:31 2025 +0000
@@ -22,39 +22,39 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 33
-53.0        7.25
-60.0        3.0
-61.0        8.88
-62.0        17.84
-63.0        70.92
-64.0        8.02
-65.0        2.01
-72.0        5.48
-73.0        12.35
-74.0        4.63
-75.0        4.81
-81.0        6.73
-82.0        4.37
-83.0        2.09
-91.0        3.83
-97.0        7.27
-98.0        34.04
-99.0        15.04
-100.0       13.17
-101.0       4.37
-107.0       2.61
-125.0       2.01
-126.0       33.42
-127.0       3.34
-128.0       11.41
-133.0       3.34
-135.0       2.17
-161.0       2.35
-162.0       99.99
-163.0       8.23
-164.0       63.43
-165.0       4.35
-166.0       9.91
+53.0	7.25
+60.0	3.0
+61.0	8.88
+62.0	17.84
+63.0	70.92
+64.0	8.02
+65.0	2.01
+72.0	5.48
+73.0	12.35
+74.0	4.63
+75.0	4.81
+81.0	6.73
+82.0	4.37
+83.0	2.09
+91.0	3.83
+97.0	7.27
+98.0	34.04
+99.0	15.04
+100.0	13.17
+101.0	4.37
+107.0	2.61
+125.0	2.01
+126.0	33.42
+127.0	3.34
+128.0	11.41
+133.0	3.34
+135.0	2.17
+161.0	2.35
+162.0	99.99
+163.0	8.23
+164.0	63.43
+165.0	4.35
+166.0	9.91
 
 NAME: 2,3-DICHLOROPHENOL
 SYNONYM: 2,3-DICHLOROPHENOL
@@ -80,48 +80,48 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 42
-51.0        4.43
-53.0        10.39
-60.0        9.21
-61.0        24.93
-62.0        43.19
-63.0        99.99
-64.0        12.57
-65.0        4.81
-66.0        3.39
-71.0        3.67
-72.0        15.34
-73.0        25.07
-74.0        11.84
-75.0        8.79
-81.0        4.78
-82.0        3.25
-83.0        2.63
-84.0        3.87
-85.0        2.49
-87.0        5.09
-89.0        2.21
-91.0        6.02
-96.0        3.11
-97.0        12.05
-98.0        35.88
-99.0        22.09
-100.0       13.5
-101.0       6.26
-107.0       3.33
-109.0       2.73
-125.0       3.11
-126.0       59.16
-127.0       5.61
-128.0       19.32
-133.0       5.33
-135.0       2.84
-161.0       2.52
-162.0       68.96
-163.0       6.51
-164.0       51.64
-165.0       2.9
-166.0       7.58
+51.0	4.43
+53.0	10.39
+60.0	9.21
+61.0	24.93
+62.0	43.19
+63.0	99.99
+64.0	12.57
+65.0	4.81
+66.0	3.39
+71.0	3.67
+72.0	15.34
+73.0	25.07
+74.0	11.84
+75.0	8.79
+81.0	4.78
+82.0	3.25
+83.0	2.63
+84.0	3.87
+85.0	2.49
+87.0	5.09
+89.0	2.21
+91.0	6.02
+96.0	3.11
+97.0	12.05
+98.0	35.88
+99.0	22.09
+100.0	13.5
+101.0	6.26
+107.0	3.33
+109.0	2.73
+125.0	3.11
+126.0	59.16
+127.0	5.61
+128.0	19.32
+133.0	5.33
+135.0	2.84
+161.0	2.52
+162.0	68.96
+163.0	6.51
+164.0	51.64
+165.0	2.9
+166.0	7.58
 
 NAME: 2,4-DICHLOROPHENOL
 SYNONYM: 2,4-DICHLOROPHENOL
@@ -147,43 +147,43 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 37
-51.0        3.07
-53.0        12.34
-60.0        6.21
-61.0        19.31
-62.0        35.08
-63.0        99.99
-64.0        10.24
-66.0        2.25
-71.0        3.05
-72.0        10.59
-73.0        19.52
-74.0        8.59
-75.0        6.44
-81.0        6.82
-82.0        4.45
-83.0        2.77
-84.0        2.03
-91.0        2.34
-96.0        3.78
-97.0        31.79
-98.0        38.03
-99.0        21.59
-100.0       13.06
-101.0       4.67
-125.0       4.82
-126.0       20.32
-127.0       3.76
-128.0       7.38
-133.0       4.02
-134.0       2.72
-135.0       2.64
-161.0       19.22
-162.0       94.19
-163.0       15.34
-164.0       55.32
-165.0       5.54
-166.0       9.19
+51.0	3.07
+53.0	12.34
+60.0	6.21
+61.0	19.31
+62.0	35.08
+63.0	99.99
+64.0	10.24
+66.0	2.25
+71.0	3.05
+72.0	10.59
+73.0	19.52
+74.0	8.59
+75.0	6.44
+81.0	6.82
+82.0	4.45
+83.0	2.77
+84.0	2.03
+91.0	2.34
+96.0	3.78
+97.0	31.79
+98.0	38.03
+99.0	21.59
+100.0	13.06
+101.0	4.67
+125.0	4.82
+126.0	20.32
+127.0	3.76
+128.0	7.38
+133.0	4.02
+134.0	2.72
+135.0	2.64
+161.0	19.22
+162.0	94.19
+163.0	15.34
+164.0	55.32
+165.0	5.54
+166.0	9.19
 
 NAME: 3,5-DICHLOROPHENOL
 SYNONYM: 3,5-DICHLOROPHENOL
@@ -209,36 +209,36 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 32
-51.0        1.24
-53.0        4.19
-60.0        3.61
-61.0        8.59
-62.0        16.38
-63.0        31.53
-64.0        4.94
-72.0        4.88
-73.0        10.01
-74.0        4.53
-75.0        3.92
-81.0        6.85
-82.0        4.37
-83.0        2.46
-97.0        7.3
-98.0        27.86
-99.0        28.43
-100.0       10.31
-101.0       9.88
-126.0       8.1
-127.0       4.51
-128.0       3.3
-133.0       4.08
-134.0       6.58
-135.0       2.96
-136.0       4.15
-161.0       3.31
-162.0       99.99
-163.0       8.57
-164.0       60.06
-165.0       4.43
-166.0       9.68
+51.0	1.24
+53.0	4.19
+60.0	3.61
+61.0	8.59
+62.0	16.38
+63.0	31.53
+64.0	4.94
+72.0	4.88
+73.0	10.01
+74.0	4.53
+75.0	3.92
+81.0	6.85
+82.0	4.37
+83.0	2.46
+97.0	7.3
+98.0	27.86
+99.0	28.43
+100.0	10.31
+101.0	9.88
+126.0	8.1
+127.0	4.51
+128.0	3.3
+133.0	4.08
+134.0	6.58
+135.0	2.96
+136.0	4.15
+161.0	3.31
+162.0	99.99
+163.0	8.57
+164.0	60.06
+165.0	4.43
+166.0	9.68