Mercurial > repos > computational-metabolomics > metfrag
diff test-data/massbank_format.txt @ 0:fd5c0b39569a draft
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
author | computational-metabolomics |
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date | Wed, 05 Feb 2020 12:30:06 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/massbank_format.txt Wed Feb 05 12:30:06 2020 -0500 @@ -0,0 +1,134 @@ +RECORD_TITLE: MZ:70.0659 | RT:1483 | XCMS_group:1 | file:1 | scan:NA | pid:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 70.0658950805664 +COMMENT: +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. +50.4781379699707 3487.4296875 4.61 +51.0193099975586 3390.96948242188 4.49 +53.0031509399414 10011.958984375 13.25 +53.5898513793945 4252.7880859375 5.63 +54.3787727355957 3541.5107421875 4.69 +69.0455169677734 9650.0107421875 12.77 +70.0660934448242 37168.609375 49.18 +82.9910659790039 4077.36694335938 5.39 + +RECORD_TITLE: MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 72.0815277099609 +COMMENT: +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. +51.773567199707 818.313903808594 10.98 +54.0346794128418 1247.91137695312 16.75 +54.6847991943359 967.616882324219 12.98 +56.050350189209 1780.01037597656 23.90 +58.4994125366211 975.196228027344 13.09 +72.0814056396484 1660.50390625 22.29 + +RECORD_TITLE: MZ:72.0815 | RT:1857 | scan:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 72.08154296875 +COMMENT: +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. +56.0504341125488 1838.78173828125 46.54 +59.9103507995605 701.556762695312 17.75 +63.7723731994629 650.224975585938 16.46 +72.0814590454102 760.228637695312 19.25 + +RECORD_TITLE: MZ:76.0400 | RT:1606 | XCMS_group:5 | file:1 | scan:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 76.0400390625 +COMMENT: +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. +53.2376174926758 3224.35571289062 25.41 +60.3291244506836 3193.19482421875 25.17 +73.7529830932617 3305.61401367188 26.05 +82.5309600830078 2965.41772460938 23.37 + +RECORD_TITLE: MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 79.0218658447266 +COMMENT: +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. +53.6282501220703 15316.7431640625 1.07 +59.967342376709 251727.734375 17.51 +61.0115814208984 80113.8046875 5.57 +62.9908714294434 93065.1015625 6.47 +63.9986305236816 950876.9375 66.13 +79.0219345092773 33032.984375 2.30 +95.4936447143555 13826.033203125 0.96 + +RECORD_TITLE: MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 79.0218811035156 +COMMENT: +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +59.1125831604004 67799.1953125 3.10 +59.9673652648926 345613.1875 15.83 +62.9906845092773 117693.296875 5.39 +63.9986686706543 1585970.25 72.62 +80.5974655151367 66719.4609375 3.06 + +RECORD_TITLE: MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 79.0218887329102 +COMMENT: +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. +53.1700401306152 2441.47143554688 2.54 +55.1893730163574 2006.07958984375 2.08 +58.9013671875 2539.39086914062 2.64 +59.9673500061035 13423.1376953125 13.94 +61.0115776062012 4831.0986328125 5.02 +62.9908828735352 3668.52905273438 3.81 +63.9986190795898 54386.6640625 56.50 +73.8388671875 2330.30126953125 2.42 +78.5768051147461 2563.25 2.66 +79.0221328735352 2581.44604492188 2.68 +96.8009872436523 2530.70141601562 2.63 +99.6652908325195 2961.3095703125 3.08 + +RECORD_TITLE: MZ:79.9904 | RT:1284 | XCMS_group:11 | file:1 | scan:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 79.9903564453125 +COMMENT: +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +51.6917915344238 584.212829589844 31.93 +53.0398750305176 649.807922363281 35.48 +97.3154754638672 596.341003417969 32.59 + +RECORD_TITLE: MZ:86.0607 | RT:1497 | XCMS_group:19 | file:1 | scan:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 86.060661315918 +COMMENT: +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. +53.0031318664551 9658.7939453125 60.81 +53.1939277648926 1998.81518554688 12.58 +80.3447494506836 2044.23645019531 12.87 +101.307479858398 2181.85522460938 13.73 + +RECORD_TITLE: MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 86.0606307983398 +COMMENT: +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. +52.6782836914062 1061.12646484375 3.59 +53.0032196044922 15176.8583984375 51.38 +53.1121788024902 1193.6044921875 4.039 +53.9984169006348 2790.28930664062 9.45 +54.0287094116211 999.250427246094 3.38 +56.7024726867676 1171.42797851562 3.96 +69.0346069335938 1878.03894042969 3.36 +72.9083633422852 1256.455078125 4.25 +74.0740356445312 1324.07055664062 4.48 +80.5324630737305 1329.61022949219 4.50 +91.0167770385742 1362.0029296875 4.61 + +RECORD_TITLE: MZ:86.0607 | RT:1500 | XCMS_group:19 | file:1 | scan:NA +MS$FOCUSED_ION: PRECURSOR_M/Z 86.0606536865234 +COMMENT: +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. +53.0031509399414 29580.330078125 61.35 +55.3490409851074 4989.64990234375 10.35 +61.990592956543 4089.9619140625 8.48 +63.2290992736816 4168.97412109375 8.64 +67.6647109985352 5392.48779296875 11.18