Mercurial > repos > recetox > matchms_formatter

view test-data/similarity/fill.mgf @ 25:9287136a396a draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f14275bfdc2caa760d71d307ca1803eab1adde76
author recetox
date Wed, 13 Mar 2024 10:17:42 +0000
parents 966b4134ad12
children
line wrap: on
line source

BEGIN IONS
NAME=C001
IONMODE=Negative
RETENTIONTIME=38.74
RETENTIONINDEX=
SPECTRUMTYPE=Centroid
NUM PEAKS=57
138.9121 10186226.0 
148.9337 1008656.0 
175.0641 26780143.0 
186.1095 2675456.0 
196.8658 21390430.0 
198.8647 21688594.0 
200.8848 7742528.0 
206.9034 26130980.0 
216.9205 32607700.0 
234.0134 2550129.0 
254.8252 23747536.0 
256.8215 31377637.0 
258.8237 15532799.0 
266.8652 9805546.0 
268.8537 3090354.0 
306.9914 3169316.0 
312.7841 10051801.0 
316.7777 10734168.0 
322.8157 6317648.0 
324.9549 8619910.0 
334.849 4178412.0 
342.8093 3285552.0 
349.9455 2050695.0 
350.9875 6150799.0 
351.941 1965882.0 
366.8281 3253770.0 
370.7418 9765463.0 
372.7383 19374863.0 
382.8218 12815572.0 
384.8177 8311500.0 
392.7685 10913351.0 
413.2664 3965867.0 
426.7772 5431633.0 
428.7834 8554675.0 
434.7287 9943329.0 
436.8161 3705247.0 
440.7322 10603010.0 
442.7401 8271752.0 
450.7016 8762673.0 
460.7076 4528973.0 
462.7862 2123666.0 
484.7242 4273989.0 
486.7743 4886062.0 
488.6825 12267966.0 
492.744 7662344.0 
494.8953 7188793.0 
498.8794 6811405.0 
500.8484 6520691.0 
502.7832 3567833.0 
510.763 4989757.0 
518.7415 4243468.0 
546.6093 7177067.0 
550.6949 6104789.0 
566.5977 5171811.0 
612.6927 2005587.0 
676.6436 1982714.0 
800.4451 2792137.0 
END IONS

BEGIN IONS
NAME=C002
IONMODE=Negative
RETENTIONTIME=520.25
RETENTIONINDEX=
SPECTRUMTYPE=Centroid
NUM PEAKS=35
131.1733 1971789.0 
267.2688 6103973.0 
279.0196 1946255.0 
289.6491 46498377.0 
301.1565 15185412.0 
309.1649 18045974.0 
310.1623 295359836.0 
311.1658 13124727.0 
312.0296 38757284.0 
330.6757 12666597.0 
525.375 1073323842.0 
526.3783 181668883.0 
527.3812 23642795.0 
551.3321 111616808.0 
552.3348 28340614.0 
553.3314 2609936.0 
562.3269 7538206.0 
578.2905 7578406.0 
619.3008 4742103.0 
624.296 11790213.0 
813.5403 25060147.0 
814.5336 5865975.0 
955.1171 2322927.0 
1047.7378 150394804.0 
1048.7399 90978863.0 
1049.7432 29946438.0 
1050.7453 6807767.0 
1069.7158 5074652.0 
1074.1979 3402288.0 
1075.1968 33352763.0 
1076.2004 10417953.0 
1101.6535 2023916.0 
1206.3127 3738816.0 
1216.8041 4439324.0 
1217.807 3565334.0 
END IONS

BEGIN IONS
NAME=C003
IONMODE=Negative
RETENTIONTIME=483.67
RETENTIONINDEX=
SPECTRUMTYPE=Centroid
NUM PEAKS=26
265.2529 11366224.0 
266.2564 1420444.0 
279.6362 29849749.0 
280.6546 8848921.0 
288.6414 202172046.0 
378.2093 15309961.0 
379.1966 2902366.0 
522.3565 4089569222.0 
523.354 1201714423.0 
549.3267 63300808.0 
576.2749 7386007.0 
577.3074 2354251.0 
617.2778 2323470.0 
625.4543 4040374.0 
796.9808 13576738.0 
797.9841 6368973.0 
809.9883 12596682.0 
810.9916 6601055.0 
1043.7028 144351468.0 
1044.7068 83271854.0 
1045.706 27998321.0 
1046.7131 6505178.0 
1058.1594 20718345.0 
1059.1626 6608764.0 
1071.1639 15461047.0 
1072.1671 5096642.0 
END IONS

BEGIN IONS
NAME=C004
IONMODE=Negative
RETENTIONTIME=473.48
RETENTIONINDEX=
SPECTRUMTYPE=Centroid
NUM PEAKS=24
124.1405 6517662.0 
170.2437 1237313.0 
275.6336 28001849.0 
296.147 190395687.0 
482.3247 145772322.0 
483.3283 36245876.0 
496.34 12577588056.0 
497.3442 3337125302.0 
498.3462 532285213.0 
499.3493 68176083.0 
770.964 49250157.0 
771.9675 22666873.0 
783.9721 9839299.0 
784.9749 3622908.0 
949.6233 8009033.0 
950.6274 3674694.0 
991.6726 1420557258.0 
992.6749 763118028.0 
993.6787 239161906.0 
994.6801 53549573.0 
1017.6897 168186952.0 
1018.6656 120599518.0 
1019.6555 57647644.0 
1020.6591 12469103.0 
END IONS

BEGIN IONS
NAME=C005
IONMODE=Negative
RETENTIONTIME=41.72
RETENTIONINDEX=
SPECTRUMTYPE=Centroid
NUM PEAKS=20
218.1386 14009249.0 
337.0623 88672453.0 
338.0654 8770055.0 
353.0361 37061354.0 
359.0443 48435582.0 
360.0459 5025128.0 
375.018 29159485.0 
376.0216 2740193.0 
381.0261 13522755.0 
396.9999 10317665.0 
417.0027 13822994.0 
418.9966 4386311.0 
432.9764 9779399.0 
438.9851 11307111.0 
440.9796 3364168.0 
454.9592 9820452.0 
456.9603 3774845.0 
470.9263 3632486.0 
512.8989 4072570.0 
572.871 3485486.0 
END IONS

BEGIN IONS
NAME=C006
IONMODE=Negative
RETENTIONTIME=452.08
RETENTIONINDEX=
SPECTRUMTYPE=Centroid
NUM PEAKS=19
265.6196 4371245.0 
274.6257 21694276.0 
290.6256 9704443.0 
471.1945 2160605.0 
484.3311 5283943.0 
494.3249 803829845.0 
495.3278 207959661.0 
516.3076 24092471.0 
542.3239 193323900.0 
543.3276 55501736.0 
987.6411 7453650.0 
988.6455 3739523.0 
1001.658 11852076.0 
1037.6578 7076912.0 
1061.6562 9417442.0 
1062.6592 5657208.0 
1087.6715 34676828.0 
1088.6773 21466528.0 
1089.682 9948820.0 
END IONS