Mercurial > repos > recetox > matchms_networking

diff test-data/split/chunk-size/chunk_0.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
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line diff
--- a/test-data/split/chunk-size/chunk_0.msp	Thu Nov 14 15:14:06 2024 +0000
+++ b/test-data/split/chunk-size/chunk_0.msp	Mon Jun 30 13:01:47 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: 2,4-DINITROPHENOL
 SYNONYM: 2,4-DINITROPHENOL
@@ -122,70 +122,70 @@
 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: 3,4-DICHLOROPHENOL
 SYNONYM: 3,4-DICHLOROPHENOL
@@ -211,42 +211,42 @@
 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: 2,5-DICHLOROPHENOL
 SYNONYM: 2,5-DICHLOROPHENOL
@@ -272,48 +272,48 @@
 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