From 0161520b09bf4055f2467cfc7d47c48d6b83578b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Wed, 23 Oct 2024 13:34:10 +0200 Subject: [PATCH] Fix peaklist with recalculated intensities. --- NILU/MSBNK-NILU-NL0001.txt | 110 ++++++++++++++++++------------------- NILU/MSBNK-NILU-NL0033.txt | 48 ++++++++-------- NILU/MSBNK-NILU-NL0034.txt | 60 ++++++++++---------- NILU/MSBNK-NILU-NL0045.txt | 26 ++++----- 4 files changed, 122 insertions(+), 122 deletions(-) diff --git a/NILU/MSBNK-NILU-NL0001.txt b/NILU/MSBNK-NILU-NL0001.txt index 8bbe240100..d2a67bd52a 100644 --- a/NILU/MSBNK-NILU-NL0001.txt +++ b/NILU/MSBNK-NILU-NL0001.txt @@ -21,59 +21,59 @@ MS$FOCUSED_ION: BASE_PEAK 77.01971 PK$SPLASH: splash10-05r3-9600000000-6e8f11f7afe9c97c0b4c PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. -51.00412 7721918 5.658 -57.01353 1620634 1.187 -65.01975 13826560 10.13 -68.99468 52927896 38.778 -75.00413 4579846 3.355 -77.01971 130060840 95.29 -78.02312 4587764 3.361 -89.01978 5350402 3.92 -92.93354 41817084 30.638 -92.99477 3277919 2.402 -94.93147 39887248 29.224 -95.01039 10235505 7.499 -96.98969 2357623 1.727 -99.99313 12662653 9.277 -106.93147 1434364 1.051 -106.94916 27277146 19.985 -108.01821 3922581 2.874 -108.94713 28470678 20.859 -109.02605 4055993 2.972 -110.92406 8341659 6.112 -112.92201 8781000 6.433 -113.00095 10673505 7.82 -115.0166 7545636 5.528 -118.99153 19013334 13.93 -119.0104 2470868 1.81 -127.01657 4626538 3.39 -128.91463 3696500 2.708 -130.91261 3936830 2.884 -130.99152 41213820 30.196 -131.99487 1381720 1.012 -133.0136 4452393 3.262 -134.94405 1900100 1.392 -136.94202 2824604 2.069 -137.0009 1544562 1.132 -139.01656 2198554 1.611 -145.00716 7080304 5.187 -154.93019 2350272 1.722 -156.92816 2216820 1.624 -156.94592 18346052 13.441 -158.94385 16896870 12.38 -162.99773 4161410 3.049 -168.98819 2848449 2.087 -169.00708 1549945 1.136 -180.98827 5144968 3.77 -191.00099 4848739 3.552 -207.00388 2073725 1.519 -212.99451 7847766 5.75 -225.04295 3082489 2.258 -230.98515 1610096 1.18 -242.98508 2269200 1.663 -257.00092 3948520 2.893 -262.99149 5219620 3.824 -277.00693 2605992 1.909 -280.98181 1819660 1.333 -327.00384 2231622 1.635 + 51.00412 7721918 59 + 57.01353 1620634 12 + 65.01975 13826560 106 + 68.99468 52927896 407 + 75.00413 4579846 35 + 77.01971 130060840 999 + 78.02312 4587764 35 + 89.01978 5350402 41 + 92.93354 41817084 321 + 92.99477 3277919 25 + 94.93147 39887248 306 + 95.01039 10235505 79 + 96.98969 2357623 18 + 99.99313 12662653 97 + 106.93147 1434364 11 + 106.94916 27277146 210 + 108.01821 3922581 30 + 108.94713 28470678 219 + 109.02605 4055993 31 + 110.92406 8341659 64 + 112.92201 8781000 67 + 113.00095 10673505 82 + 115.0166 7545636 58 + 118.99153 19013334 146 + 119.0104 2470868 19 + 127.01657 4626538 36 + 128.91463 3696500 28 + 130.91261 3936830 30 + 130.99152 41213820 317 + 131.99487 1381720 11 + 133.0136 4452393 34 + 134.94405 1900100 15 + 136.94202 2824604 22 + 137.0009 1544562 12 + 139.01656 2198554 17 + 145.00716 7080304 54 + 154.93019 2350272 18 + 156.92816 2216820 17 + 156.94592 18346052 141 + 158.94385 16896870 130 + 162.99773 4161410 32 + 168.98819 2848449 22 + 169.00708 1549945 12 + 180.98827 5144968 40 + 191.00099 4848739 37 + 207.00388 2073725 16 + 212.99451 7847766 60 + 225.04295 3082489 24 + 230.98515 1610096 12 + 242.98508 2269200 17 + 257.00092 3948520 30 + 262.99149 5219620 40 + 277.00693 2605992 20 + 280.98181 1819660 14 + 327.00384 2231622 17 // diff --git a/NILU/MSBNK-NILU-NL0033.txt b/NILU/MSBNK-NILU-NL0033.txt index b5d9b8885a..8ae3c61717 100644 --- a/NILU/MSBNK-NILU-NL0033.txt +++ b/NILU/MSBNK-NILU-NL0033.txt @@ -21,28 +21,28 @@ MS$FOCUSED_ION: BASE_PEAK 308.17566 PK$SPLASH: splash10-0a4i-0119000000-92a7b774d5cc7a49bb4f PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. - 103.05432 15000000 15 - 118.54466 15000000 15 - 120.05566 32000000 32 - 130.06523 11000000 11 - 131.04924 14000000 14 - 132.56029 34000000 34 - 133.06484 54000000 54 - 145.06484 12000000 12 - 146.57588 18000000 18 - 147.08052 15000000 15 - 167.07295 16000000 16 - 180.08083 22000000 22 - 183.06784 11000000 11 - 224.08185 26000000 26 - 252.11311 141000000 141 - 253.11658 22000000 22 - 266.12933 15000000 15 - 280.14453 37000000 37 - 292.14462 15000000 15 - 308.17566 999000000 999 - 309.17926 201000000 201 - 310.18271 20000000 20 - 323.1991 195000000 195 - 324.20276 42000000 42 + 103.05432 70312740 15 + 118.54466 70312740 15 + 120.05566 150000512 32 + 130.06523 51562676 11 + 131.04924 65625224 14 + 132.56029 159375544 34 + 133.06484 253125864 54 + 145.06484 56250192 12 + 146.57588 84375288 18 + 147.08052 70312740 15 + 167.07295 75000256 16 + 180.08083 103125352 22 + 183.06784 51562676 11 + 224.08185 121875416 26 + 252.11311 660939756 141 + 253.11658 103125352 22 + 266.12933 70312740 15 + 280.14453 173438092 37 + 292.14462 70312740 15 + 308.17566 4682828484 999 + 309.17926 942190716 201 + 310.18271 93750320 20 + 323.1991 914065620 195 + 324.20276 196875672 42 // diff --git a/NILU/MSBNK-NILU-NL0034.txt b/NILU/MSBNK-NILU-NL0034.txt index 91b7d5a2d3..83b9dd148b 100644 --- a/NILU/MSBNK-NILU-NL0034.txt +++ b/NILU/MSBNK-NILU-NL0034.txt @@ -21,34 +21,34 @@ MS$FOCUSED_ION: BASE_PEAK 300.08972 PK$SPLASH: splash10-0uxr-0619000000-7cc9e26cb6c02e4f547c PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. - 117.0574 22800000 30 - 119.08554 467400000 615 - 120.08899 46360000 61 - 126.01059 78280000 103 - 128.00761 25840000 34 - 131.04924 34960000 46 - 133.06484 24320000 32 - 145.06484 66880000 88 - 145.10112 158840000 209 - 147.08052 105640000 139 - 147.11681 193800000 255 - 154.01668 82840000 109 - 156.0137 26600000 35 - 160.0757 44840000 59 - 161.0835 23560000 31 - 167.07295 23560000 31 - 180.08083 22800000 30 - 194.09642 23560000 31 - 203.17944 106400000 140 - 272.05866 188480000 248 - 274.05579 59280000 78 - 300.08972 759240000 999 - 301.09335 130720000 172 - 302.08691 239400000 315 - 303.09042 41800000 55 - 315.11334 268280000 353 - 316.11688 47880000 63 - 317.11032 85880000 113 - 335.27335 262960000 346 - 336.27673 69920000 92 + 117.0574 28874010 30 + 119.08554 591917205 615 + 120.08899 58710487 61 + 126.01059 99134101 103 + 128.00761 32723878 34 + 131.04924 44273482 46 + 133.06484 30798944 32 + 145.06484 84697096 88 + 145.10112 201155603 209 + 147.08052 133782913 139 + 147.11681 245429085 255 + 154.01668 104908903 109 + 156.0137 33686345 35 + 160.0757 56785553 59 + 161.0835 29836477 31 + 167.07295 29836477 31 + 180.08083 28874010 30 + 194.09642 29836477 31 + 203.17944 134745380 140 + 272.05866 238691816 248 + 274.05579 75072426 78 + 300.08972 961504533 999 + 301.09335 165544324 172 + 302.08691 303177105 315 + 303.09042 52935685 55 + 315.11334 339750851 353 + 316.11688 60635421 63 + 317.11032 108758771 113 + 335.27335 333013582 346 + 336.27673 88546964 92 // diff --git a/NILU/MSBNK-NILU-NL0045.txt b/NILU/MSBNK-NILU-NL0045.txt index 09a186c244..98b8a1b2d6 100644 --- a/NILU/MSBNK-NILU-NL0045.txt +++ b/NILU/MSBNK-NILU-NL0045.txt @@ -21,17 +21,17 @@ MS$FOCUSED_ION: BASE_PEAK 149.02344 PK$SPLASH: splash10-0002-0900000000-3cb2bfa02f05558f95f3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. - 105.03365 435900 6 - 121.02855 726500 10 - 122.03618 363250 5 - 123.04401 435900 6 - 149.02344 72577350 999 - 150.02673 6393200 88 - 150.03107 508550 7 - 151.03012 145300 2 - 167.03389 871800 12 - 176.04677 217950 3 - 275.16437 435900 6 - 293.17484 2034200 28 - 294.1781 363250 5 + 105.03365 27767916 6 + 121.02855 46279860 10 + 122.03618 23139930 5 + 123.04401 27767916 6 + 149.02344 4623358014 999 + 150.02673 407262768 88 + 150.03107 32395902 7 + 151.03012 9255972 2 + 167.03389 55535832 12 + 176.04677 13883958 3 + 275.16437 27767916 6 + 293.17484 129583608 28 + 294.1781 23139930 5 //