Mercurial > repos > recetox > matchms_remove_spectra

diff test-data/split/num-chunks/chunk_0.msp @ 4:6fa0150f6172 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 13:00:00 +0000
parents 80df426e7e47
children
line wrap: on
line diff
--- a/test-data/split/num-chunks/chunk_0.msp	Thu Nov 14 15:07:02 2024 +0000
+++ b/test-data/split/num-chunks/chunk_0.msp	Mon Jun 30 13:00:00 2025 +0000
@@ -22,81 +22,81 @@
 MOLECULAR_FORMULA: C16H9NO2
 TOTAL_EXACT_MASS: 247.063328528
 NUM PEAKS: 75
-51.0        2.66
-55.0        8.0
-57.0        7.33
-58.0        1.33
-59.0        1.33
-60.0        14.0
-61.0        1.33
-62.0        3.33
-63.0        3.33
-66.0        1.33
-68.0        8.66
-70.0        2.0
-72.0        5.33
-73.0        7.33
-74.0        3.33
-75.0        2.66
-76.0        2.0
-78.0        1.33
-80.0        4.0
-81.0        2.0
-82.0        1.33
-83.0        3.33
-86.0        12.66
-87.0        8.66
-92.0        2.0
-93.0        10.0
-94.0        6.0
-98.0        14.66
-99.0        83.33
-100.0       60.66
-104.0       4.0
-107.0       1.33
-108.0       1.33
-110.0       3.33
-112.0       1.33
-113.0       1.33
-115.0       1.33
-116.0       1.33
-120.0       1.33
-122.0       4.0
-123.0       2.66
-124.0       2.66
-125.0       2.0
-126.0       1.33
-134.0       1.33
-135.0       2.0
-137.0       1.33
-147.0       1.33
-149.0       2.0
-150.0       4.66
-151.0       3.33
-159.0       2.0
-162.0       2.0
-163.0       2.66
-173.0       2.0
-174.0       8.66
-175.0       4.66
-177.0       2.0
-187.0       5.33
-188.0       4.66
-189.0       56.66
-190.0       12.0
-191.0       16.66
-198.0       10.66
-199.0       9.33
-200.0       72.66
-201.0       99.99
-202.0       16.0
-203.0       1.33
-207.0       1.33
-214.0       1.33
-217.0       25.33
-218.0       5.33
-247.0       52.66
-248.0       10.16
+51.0	2.66
+55.0	8.0
+57.0	7.33
+58.0	1.33
+59.0	1.33
+60.0	14.0
+61.0	1.33
+62.0	3.33
+63.0	3.33
+66.0	1.33
+68.0	8.66
+70.0	2.0
+72.0	5.33
+73.0	7.33
+74.0	3.33
+75.0	2.66
+76.0	2.0
+78.0	1.33
+80.0	4.0
+81.0	2.0
+82.0	1.33
+83.0	3.33
+86.0	12.66
+87.0	8.66
+92.0	2.0
+93.0	10.0
+94.0	6.0
+98.0	14.66
+99.0	83.33
+100.0	60.66
+104.0	4.0
+107.0	1.33
+108.0	1.33
+110.0	3.33
+112.0	1.33
+113.0	1.33
+115.0	1.33
+116.0	1.33
+120.0	1.33
+122.0	4.0
+123.0	2.66
+124.0	2.66
+125.0	2.0
+126.0	1.33
+134.0	1.33
+135.0	2.0
+137.0	1.33
+147.0	1.33
+149.0	2.0
+150.0	4.66
+151.0	3.33
+159.0	2.0
+162.0	2.0
+163.0	2.66
+173.0	2.0
+174.0	8.66
+175.0	4.66
+177.0	2.0
+187.0	5.33
+188.0	4.66
+189.0	56.66
+190.0	12.0
+191.0	16.66
+198.0	10.66
+199.0	9.33
+200.0	72.66
+201.0	99.99
+202.0	16.0
+203.0	1.33
+207.0	1.33
+214.0	1.33
+217.0	25.33
+218.0	5.33
+247.0	52.66
+248.0	10.16
 
 NAME: 3,4-DICHLOROPHENOL
 SYNONYM: 3,4-DICHLOROPHENOL
@@ -122,42 +122,42 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 36
-51.0        2.25
-53.0        6.4
-60.0        4.13
-61.0        9.78
-62.0        20.36
-63.0        32.41
-64.0        5.58
-71.0        2.16
-72.0        8.31
-73.0        13.57
-74.0        6.23
-75.0        5.23
-81.0        8.28
-82.0        5.27
-83.0        2.81
-91.0        2.06
-97.0        6.25
-98.0        25.55
-99.0        33.74
-100.0       9.84
-101.0       12.32
-107.0       2.31
-109.0       2.08
-126.0       7.67
-127.0       3.67
-128.0       2.81
-133.0       5.09
-134.0       7.44
-135.0       3.61
-136.0       4.75
-161.0       3.6
-162.0       99.99
-163.0       8.7
-164.0       62.28
-165.0       4.54
-166.0       9.78
+51.0	2.25
+53.0	6.4
+60.0	4.13
+61.0	9.78
+62.0	20.36
+63.0	32.41
+64.0	5.58
+71.0	2.16
+72.0	8.31
+73.0	13.57
+74.0	6.23
+75.0	5.23
+81.0	8.28
+82.0	5.27
+83.0	2.81
+91.0	2.06
+97.0	6.25
+98.0	25.55
+99.0	33.74
+100.0	9.84
+101.0	12.32
+107.0	2.31
+109.0	2.08
+126.0	7.67
+127.0	3.67
+128.0	2.81
+133.0	5.09
+134.0	7.44
+135.0	3.61
+136.0	4.75
+161.0	3.6
+162.0	99.99
+163.0	8.7
+164.0	62.28
+165.0	4.54
+166.0	9.78
 
 NAME: 2,6-DICHLOROPHENOL
 SYNONYM: 2,6-DICHLOROPHENOL
@@ -183,39 +183,39 @@
 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: 2,4-DICHLOROPHENOL
 SYNONYM: 2,4-DICHLOROPHENOL
@@ -241,43 +241,43 @@
 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: 2,4,5-TRICHLOROPHENOL
 SYNONYM: 2,4,5-TRICHLOROPHENOL
@@ -303,69 +303,69 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 NUM PEAKS: 65
-51.0        2.58
-53.0        14.73
-59.0        2.03
-60.0        12.75
-61.0        30.62
-62.0        36.79
-63.0        19.11
-64.0        2.15
-65.0        5.23
-66.0        13.42
-67.0        7.46
-69.0        2.46
-71.0        6.55
-72.0        13.85
-73.0        16.02
-74.0        7.55
-75.0        4.47
-79.0        2.34
-80.0        8.06
-81.0        5.21
-82.0        3.22
-83.0        7.1
-84.0        6.05
-85.0        6.38
-86.0        2.53
-87.0        3.44
-89.0        1.93
-95.0        3.8
-96.0        33.63
-97.0        67.27
-98.0        25.02
-99.0        31.7
-100.0       5.86
-106.0       2.03
-107.0       8.66
-108.0       3.94
-109.0       6.55
-131.0       12.51
-132.0       48.06
-133.0       32.0
-134.0       33.42
-135.0       18.37
-136.0       6.55
-137.0       2.96
-149.0       6.48
-151.0       3.39
-160.0       10.69
-161.0       4.76
-162.0       10.76
-163.0       3.58
-164.0       3.61
-167.0       4.06
-169.0       3.89
-177.0       4.76
-179.0       2.94
-192.0       6.69
-194.0       4.64
-195.0       6.79
-196.0       99.99
-197.0       11.45
-198.0       92.58
-199.0       7.82
-200.0       29.54
-201.0       2.08
-202.0       3.15
+51.0	2.58
+53.0	14.73
+59.0	2.03
+60.0	12.75
+61.0	30.62
+62.0	36.79
+63.0	19.11
+64.0	2.15
+65.0	5.23
+66.0	13.42
+67.0	7.46
+69.0	2.46
+71.0	6.55
+72.0	13.85
+73.0	16.02
+74.0	7.55
+75.0	4.47
+79.0	2.34
+80.0	8.06
+81.0	5.21
+82.0	3.22
+83.0	7.1
+84.0	6.05
+85.0	6.38
+86.0	2.53
+87.0	3.44
+89.0	1.93
+95.0	3.8
+96.0	33.63
+97.0	67.27
+98.0	25.02
+99.0	31.7
+100.0	5.86
+106.0	2.03
+107.0	8.66
+108.0	3.94
+109.0	6.55
+131.0	12.51
+132.0	48.06
+133.0	32.0
+134.0	33.42
+135.0	18.37
+136.0	6.55
+137.0	2.96
+149.0	6.48
+151.0	3.39
+160.0	10.69
+161.0	4.76
+162.0	10.76
+163.0	3.58
+164.0	3.61
+167.0	4.06
+169.0	3.89
+177.0	4.76
+179.0	2.94
+192.0	6.69
+194.0	4.64
+195.0	6.79
+196.0	99.99
+197.0	11.45
+198.0	92.58
+199.0	7.82
+200.0	29.54
+201.0	2.08
+202.0	3.15