Mercurial > repos > recetox > matchms_networking

diff test-data/split/num-chunks/chunk_1.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 3b512cb31cb5
children
line wrap: on
line diff
--- a/test-data/split/num-chunks/chunk_1.msp	Thu Nov 14 15:14:06 2024 +0000
+++ b/test-data/split/num-chunks/chunk_1.msp	Mon Jun 30 13:01:47 2025 +0000
@@ -22,70 +22,70 @@
 MOLECULAR_FORMULA: C6H4N2O5
 TOTAL_EXACT_MASS: 184.01202122799998
 NUM PEAKS: 64
-51.0        27.22
-52.0        19.9
-53.0        61.8
-54.0        6.76
-55.0        13.95
-56.0        3.86
-57.0        11.52
-60.0        6.43
-61.0        13.38
-62.0        36.19
-63.0        61.37
-64.0        26.2
-65.0        6.74
-66.0        5.1
-67.0        7.43
-68.0        10.32
-69.0        29.16
-70.0        5.53
-71.0        6.11
-73.0        4.14
-74.0        3.92
-75.0        3.49
-76.0        4.33
-77.0        6.21
-78.0        5.1
-79.0        35.07
-80.0        9.85
-81.0        16.0
-82.0        5.37
-83.0        6.13
-84.0        2.96
-85.0        3.0
-90.0        12.01
-91.0        53.25
-92.0        28.32
-93.0        18.25
-94.0        3.51
-95.0        6.41
-96.0        5.43
-97.0        5.12
-98.0        2.43
-105.0       3.76
-106.0       6.35
-107.0       38.97
-108.0       7.11
-109.0       3.98
-111.0       2.63
-120.0       2.12
-121.0       4.45
-122.0       4.0
-123.0       3.14
-126.0       2.12
-136.0       2.77
-137.0       3.14
-138.0       3.55
-149.0       4.12
-153.0       4.02
-154.0       39.3
-155.0       3.16
-168.0       3.29
-183.0       3.26
-184.0       99.99
-185.0       8.17
-186.0       1.34
+51.0	27.22
+52.0	19.9
+53.0	61.8
+54.0	6.76
+55.0	13.95
+56.0	3.86
+57.0	11.52
+60.0	6.43
+61.0	13.38
+62.0	36.19
+63.0	61.37
+64.0	26.2
+65.0	6.74
+66.0	5.1
+67.0	7.43
+68.0	10.32
+69.0	29.16
+70.0	5.53
+71.0	6.11
+73.0	4.14
+74.0	3.92
+75.0	3.49
+76.0	4.33
+77.0	6.21
+78.0	5.1
+79.0	35.07
+80.0	9.85
+81.0	16.0
+82.0	5.37
+83.0	6.13
+84.0	2.96
+85.0	3.0
+90.0	12.01
+91.0	53.25
+92.0	28.32
+93.0	18.25
+94.0	3.51
+95.0	6.41
+96.0	5.43
+97.0	5.12
+98.0	2.43
+105.0	3.76
+106.0	6.35
+107.0	38.97
+108.0	7.11
+109.0	3.98
+111.0	2.63
+120.0	2.12
+121.0	4.45
+122.0	4.0
+123.0	3.14
+126.0	2.12
+136.0	2.77
+137.0	3.14
+138.0	3.55
+149.0	4.12
+153.0	4.02
+154.0	39.3
+155.0	3.16
+168.0	3.29
+183.0	3.26
+184.0	99.99
+185.0	8.17
+186.0	1.34
 
 NAME: 2,5-DICHLOROPHENOL
 SYNONYM: 2,5-DICHLOROPHENOL
@@ -111,50 +111,50 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 44
-51.0        5.05
-52.0        2.29
-53.0        22.87
-59.0        3.69
-60.0        16.58
-61.0        33.26
-62.0        62.1
-63.0        99.99
-64.0        11.61
-65.0        2.73
-66.0        4.11
-71.0        2.98
-72.0        12.03
-73.0        32.28
-74.0        12.69
-75.0        11.42
-81.0        6.65
-82.0        4.64
-83.0        3.82
-84.0        3.02
-85.0        2.81
-87.0        2.86
-89.0        2.17
-90.0        2.05
-91.0        6.28
-96.0        3.57
-97.0        15.64
-98.0        39.0
-99.0        33.72
-100.0       13.84
-101.0       10.87
-126.0       9.01
-127.0       3.11
-128.0       3.25
-133.0       6.28
-134.0       4.28
-135.0       4.21
-136.0       2.59
-161.0       11.74
-162.0       89.04
-163.0       12.37
-164.0       52.89
-165.0       4.62
-166.0       8.78
+51.0	5.05
+52.0	2.29
+53.0	22.87
+59.0	3.69
+60.0	16.58
+61.0	33.26
+62.0	62.1
+63.0	99.99
+64.0	11.61
+65.0	2.73
+66.0	4.11
+71.0	2.98
+72.0	12.03
+73.0	32.28
+74.0	12.69
+75.0	11.42
+81.0	6.65
+82.0	4.64
+83.0	3.82
+84.0	3.02
+85.0	2.81
+87.0	2.86
+89.0	2.17
+90.0	2.05
+91.0	6.28
+96.0	3.57
+97.0	15.64
+98.0	39.0
+99.0	33.72
+100.0	13.84
+101.0	10.87
+126.0	9.01
+127.0	3.11
+128.0	3.25
+133.0	6.28
+134.0	4.28
+135.0	4.21
+136.0	2.59
+161.0	11.74
+162.0	89.04
+163.0	12.37
+164.0	52.89
+165.0	4.62
+166.0	8.78
 
 NAME: 2,3-DICHLOROPHENOL
 SYNONYM: 2,3-DICHLOROPHENOL
@@ -180,48 +180,48 @@
 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: 3,5-DICHLOROPHENOL
 SYNONYM: 3,5-DICHLOROPHENOL
@@ -247,38 +247,38 @@
 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
 
 NAME: 2,4,6-TRICHLOROPHENOL
 SYNONYM: 2,4,6-TRICHLOROPHENOL
@@ -304,70 +304,70 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 NUM PEAKS: 66
-53.0        14.63
-55.0        2.49
-57.0        2.2
-60.0        12.21
-61.0        32.06
-62.0        42.22
-63.0        36.9
-64.0        4.32
-65.0        8.43
-66.0        23.0
-67.0        12.65
-68.0        2.71
-71.0        6.78
-72.0        13.68
-73.0        17.64
-74.0        8.84
-75.0        5.57
-80.0        9.94
-81.0        8.84
-82.0        4.21
-83.0        8.62
-84.0        6.16
-85.0        5.83
-87.0        3.92
-89.0        2.2
-90.0        2.89
-91.0        2.09
-95.0        4.84
-96.0        34.11
-97.0        70.76
-98.0        39.72
-99.0        38.18
-100.0       10.63
-101.0       2.64
-106.0       2.45
-107.0       9.09
-108.0       3.77
-109.0       7.22
-111.0       2.23
-125.0       3.44
-126.0       8.91
-127.0       2.05
-128.0       3.52
-131.0       18.48
-132.0       57.96
-133.0       22.12
-134.0       40.71
-135.0       10.45
-136.0       7.81
-160.0       31.84
-161.0       5.2
-162.0       50.47
-163.0       5.2
-164.0       22.81
-166.0       5.57
-167.0       4.1
-168.0       2.56
-169.0       3.63
-195.0       3.59
-196.0       99.99
-197.0       9.68
-198.0       91.34
-199.0       7.07
-200.0       28.42
-201.0       2.09
-202.0       3.04
+53.0	14.63
+55.0	2.49
+57.0	2.2
+60.0	12.21
+61.0	32.06
+62.0	42.22
+63.0	36.9
+64.0	4.32
+65.0	8.43
+66.0	23.0
+67.0	12.65
+68.0	2.71
+71.0	6.78
+72.0	13.68
+73.0	17.64
+74.0	8.84
+75.0	5.57
+80.0	9.94
+81.0	8.84
+82.0	4.21
+83.0	8.62
+84.0	6.16
+85.0	5.83
+87.0	3.92
+89.0	2.2
+90.0	2.89
+91.0	2.09
+95.0	4.84
+96.0	34.11
+97.0	70.76
+98.0	39.72
+99.0	38.18
+100.0	10.63
+101.0	2.64
+106.0	2.45
+107.0	9.09
+108.0	3.77
+109.0	7.22
+111.0	2.23
+125.0	3.44
+126.0	8.91
+127.0	2.05
+128.0	3.52
+131.0	18.48
+132.0	57.96
+133.0	22.12
+134.0	40.71
+135.0	10.45
+136.0	7.81
+160.0	31.84
+161.0	5.2
+162.0	50.47
+163.0	5.2
+164.0	22.81
+166.0	5.57
+167.0	4.1
+168.0	2.56
+169.0	3.63
+195.0	3.59
+196.0	99.99
+197.0	9.68
+198.0	91.34
+199.0	7.07
+200.0	28.42
+201.0	2.09
+202.0	3.04