diff test-data/similarity/fill.mgf @ 0:03bc9b7f40f6 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:28:41 +0000
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/fill.mgf	Tue Jun 27 14:28:41 2023 +0000
@@ -0,0 +1,234 @@
+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