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view test-data/out_matchms_add_key.msp @ 4:1b66ffe6a844 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 0f836e483fe3727580d6d1239135203b20812504
author recetox
date Wed, 22 Nov 2023 14:25:41 +0000
parents df85b26201d1
children
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IONMODE: Negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C001
RETENTION_TIME: 38.74
RETENTION_INDEX: -1
TOOL_USED: matchms
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

IONMODE: Negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C002
RETENTION_TIME: 520.25
RETENTION_INDEX: 1234.5
TOOL_USED: matchms
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

IONMODE: Negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C003
RETENTION_TIME: 483.67
TOOL_USED: matchms
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

IONMODE: Negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C004
RETENTION_TIME: 473.48
TOOL_USED: matchms
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

IONMODE: Negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C005
RETENTION_TIME: 41.72
TOOL_USED: matchms
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