diff --git a/examples/NIST/broad_tcga_nonphospho_consensus_rec.head.mzlb.txt b/examples/NIST/broad_tcga_nonphospho_consensus_rec.head.mzlb.txt new file mode 100644 index 0000000..754106b --- /dev/null +++ b/examples/NIST/broad_tcga_nonphospho_consensus_rec.head.mzlb.txt @@ -0,0 +1,1181 @@ + +MS:1003186|library format version=1.0 +MS:1003188|library name=broad_tcga_nonphospho_consensus_rec + + + + +MS:1003061|library spectrum name=Cluster_000001_T_Si_000001 NS=4498 NR=660 Ch=2 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan +MS:1003070|number of replicate spectra used=4498 +MS:1003069|number of replicate spectra available=4498 +MS:1000894|retention time=98.43 +[1]MS:1000045|collision energy=29.4 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=27 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000001_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=4498 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=660 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=582.3537 +MS:1000041|charge state=2 + +102.0669 4240.31 4498 4498 +102.5695 187.126 3292 4498 +110.0713 14.345 938 4498 +111.073 200.125 3386 4498 +113.0598 113.638 2893 4498 +114.1108 45.9385 1439 4498 +115.0757 17.9547 1531 4498 +115.1079 53.2561 1502 4498 +116.1111 47.7926 1446 4498 +117.0911 323.144 3834 4498 +117.1145 56.597 1546 4498 +120.0804 80.639 1940 4498 +124.0806 2395.41 4498 4498 +124.5823 79.2993 2502 4498 +131.0704 448.289 4066 4498 +133.0855 10000.0 4498 4498 +133.5876 23.3951 1664 4498 +134.0891 286.994 3700 4498 +136.0738 15.355 973 4498 +146.0936 642.853 4225 4498 +155.0988 374.668 3763 4498 +159.0973 11.3622 1146 4498 +175.0963 42.194 2063 4498 +177.112 1888.25 4498 4498 +178.1153 10.0355 1258 4498 +221.138 19.0151 1533 4498 +291.215 41.4216 1373 4498 + + +MS:1003061|library spectrum name=Cluster_000002_T_Si_000001 NS=4197 NR=679 Ch=2 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan +MS:1003070|number of replicate spectra used=4197 +MS:1003069|number of replicate spectra available=4197 +MS:1000894|retention time=98.7 +[1]MS:1000045|collision energy=31.6 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=27 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000002_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=4197 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=679 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=626.3797 +MS:1000041|charge state=2 + +102.0671 4104.76 4197 4197 +102.5695 192.432 3172 4197 +110.0715 11.6477 894 4197 +111.073 189.11 3184 4197 +113.0598 182.073 3202 4197 +114.1108 28.0599 1215 4197 +115.0757 28.5485 1789 4197 +115.1079 35.795 1305 4197 +116.1112 30.8849 1260 4197 +117.0911 450.137 3850 4197 +117.1145 37.8537 1349 4197 +120.0805 58.7375 1682 4197 +124.0806 2379.61 4197 4197 +124.5823 88.2881 2523 4197 +131.0707 533.497 3927 4197 +133.0855 10000.0 4197 4197 +133.5875 24.7503 1667 4197 +134.0892 305.046 3565 4197 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attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=676 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=505.9752 +MS:1000041|charge state=3 + +102.0678 5317.97 4098 4098 +102.5695 472.994 3878 4098 +111.0731 458.458 3904 4098 +113.0599 123.04 3170 4098 +114.1108 16.4158 978 4098 +115.0756 71.4084 2781 4098 +115.1081 16.8145 1011 4098 +116.1112 19.2826 1037 4098 +117.0911 300.74 3736 4098 +117.1145 22.6616 1142 4098 +119.0492 17.8358 825 4098 +120.0802 28.5401 1562 4098 +124.0805 3015.93 4098 4098 +124.5824 270.193 3581 4098 +131.0701 496.646 3972 4098 +133.0858 10000.0 4098 4098 +133.5875 117.619 3025 4098 +134.0892 574.039 3948 4098 +142.091 54.0483 2437 4098 +146.0935 906.092 4050 4098 +146.5953 35.9566 2120 4098 +155.0988 583.653 3911 4098 +155.6006 13.9273 1465 4098 +159.1002 18.9629 1702 4098 +164.1042 20.551 1648 4098 +168.1067 25.7266 1878 4098 +175.0963 104.151 3019 4098 +177.112 2190.54 4098 4098 +178.1153 87.5265 2838 4098 +221.1381 92.9939 2849 4098 +239.1484 16.5535 1466 4098 +283.175 10.0021 1154 4098 +291.215 13.2738 893 4098 + + +MS:1003061|library spectrum name=Cluster_000004_T_Si_000001 NS=3901 NR=631 Ch=2 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan +MS:1003070|number of replicate spectra used=3901 +MS:1003069|number of replicate spectra available=3901 +MS:1000894|retention time=98.27 +[1]MS:1000045|collision energy=30.5 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=24 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000004_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3901 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=631 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=604.3668 +MS:1000041|charge state=2 + +102.0671 4100.02 3901 3901 +102.5695 171.451 2808 3901 +111.073 175.745 2839 3901 +113.0598 132.122 2651 3901 +114.1107 23.0091 999 3901 +115.0756 20.3007 1412 3901 +115.108 28.709 1066 3901 +116.1112 27.3581 1040 3901 +117.0911 374.782 3429 3901 +117.1145 30.0697 1100 3901 +120.0803 49.025 1446 3901 +124.0806 2353.57 3901 3901 +124.5823 72.7295 2114 3901 +131.0705 487.812 3598 3901 +133.0856 10000.0 3901 3901 +133.5875 19.7053 1373 3901 +134.0891 278.805 3198 3901 +136.0729 11.2092 713 3901 +146.0935 624.932 3654 3901 +155.0988 355.183 3211 3901 +175.0963 50.0877 1908 3901 +177.1119 1855.26 3901 3901 +221.1379 16.2589 1270 3901 +291.2148 19.3332 911 3901 + + +MS:1003061|library spectrum name=Cluster_000005_T_Si_000001 NS=3890 NR=702 Ch=3 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan +MS:1003070|number of replicate spectra used=3890 +MS:1003069|number of replicate spectra available=3890 +MS:1000894|retention time=101.36 +[1]MS:1000045|collision energy=24.8 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=34 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000005_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3890 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=702 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=520.6507 +MS:1000041|charge state=3 + +102.0678 5111.57 3890 3890 +102.5695 455.606 3679 3890 +111.0731 403.092 3660 3890 +113.0599 130.55 3018 3890 +115.0756 67.8688 2572 3890 +117.0911 318.56 3569 3890 +117.1145 12.2428 934 3890 +119.0492 36.5646 943 3890 +120.0801 17.8628 1294 3890 +124.0806 2922.38 3890 3890 +124.5824 247.782 3303 3890 +131.0701 498.014 3765 3890 +133.0858 10000.0 3890 3890 +133.5875 100.409 2695 3890 +134.0892 460.46 3680 3890 +142.0911 43.0793 2127 3890 +146.0935 900.189 3851 3890 +146.5953 34.1766 1977 3890 +155.0988 567.092 3673 3890 +155.6006 15.1289 1426 3890 +159.1006 17.5775 1600 3890 +164.1042 18.8348 1529 3890 +167.0553 55.7153 1574 3890 +168.1067 27.5479 1798 3890 +175.0963 107.318 2836 3890 +177.112 2245.05 3890 3890 +178.1154 62.3729 2448 3890 +221.1381 97.675 2682 3890 +239.1484 12.9469 1295 3890 +283.175 10.8446 1154 3890 +299.0617 183.671 2132 3890 +300.0623 140.345 2015 3890 +301.0594 53.3039 1591 3890 +345.9763 10.9681 994 3890 + + +MS:1003061|library spectrum name=Cluster_000006_T_Si_000001 NS=3869 NR=648 Ch=2 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan +MS:1003070|number of replicate spectra used=3869 +MS:1003069|number of replicate spectra available=3869 +MS:1000894|retention time=97.61 +[1]MS:1000045|collision energy=28.2 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=24 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000006_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3869 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=648 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=560.3406 +MS:1000041|charge state=2 + +102.0671 4256.33 3869 3869 +102.5695 178.328 2710 3869 +111.073 182.445 2783 3869 +113.0598 71.7209 2123 3869 +114.1109 22.1698 936 3869 +115.0756 13.239 1136 3869 +115.1081 26.8846 1004 3869 +116.1112 25.2481 978 3869 +117.0911 254.222 3056 3869 +117.1145 31.9968 1060 3869 +120.0804 42.4053 1333 3869 +124.0806 2399.41 3869 3869 +124.5823 72.6916 2015 3869 +131.0701 411.234 3413 3869 +133.0855 10000.0 3869 3869 +133.5875 20.1562 1284 3869 +134.0891 269.497 3066 3869 +136.0737 10.3083 706 3869 +146.0935 605.481 3593 3869 +155.0988 339.897 3109 3869 +175.0963 35.7863 1649 3869 +177.112 1850.17 3869 3869 +221.138 11.9838 1079 3869 +291.2148 19.5549 879 3869 + + +MS:1003061|library spectrum name=Cluster_000007_T_Si_000001 NS=3862 NR=636 Ch=3 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan +MS:1003070|number of replicate spectra used=3862 +MS:1003069|number of replicate spectra available=3862 +MS:1000894|retention time=101.06 +[1]MS:1000045|collision energy=23.4 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=31 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000007_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3862 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=636 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=491.2997 +MS:1000041|charge state=3 + +102.0678 5306.39 3862 3862 +102.5695 450.08 3590 3862 +103.0393 16.5452 998 3862 +111.0732 379.626 3521 3862 +113.0599 102.49 2721 3862 +114.1108 10.6093 778 3862 +115.0755 66.255 2403 3862 +115.1079 13.1119 851 3862 +116.1111 12.5418 846 3862 +117.0911 247.487 3298 3862 +117.1145 17.0088 955 3862 +119.0492 52.5461 1254 3862 +120.0804 22.6446 1252 3862 +124.0806 2948.34 3862 3862 +124.5824 232.12 3193 3862 +131.07 498.081 3652 3862 +133.0857 10000.0 3862 3862 +133.5876 81.616 2468 3862 +134.0892 460.87 3593 3862 +142.0911 30.7746 1783 3862 +146.0936 842.273 3780 3862 +146.5954 22.1644 1594 3862 +155.0989 496.792 3553 3862 +159.101 13.5198 1349 3862 +164.1042 10.6604 1132 3862 +168.1068 15.8502 1391 3862 +175.0963 99.4602 2631 3862 +177.112 2174.18 3862 3862 +178.1154 48.206 2165 3862 +221.1381 67.2196 2331 3862 +239.1485 13.5202 1169 3862 + + +MS:1003061|library spectrum name=Cluster_000008_T_Si_000001 NS=3775 NR=648 Ch=2 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan +MS:1003070|number of replicate spectra used=3775 +MS:1003069|number of replicate spectra available=3775 +MS:1000894|retention time=99.17 +[1]MS:1000045|collision energy=32.7 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=26 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000008_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3775 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=648 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=648.3928 +MS:1000041|charge state=2 + +102.0665 4054.14 3775 3775 +102.5695 171.454 2793 3775 +110.0714 13.4591 836 3775 +111.073 172.066 2805 3775 +113.0599 210.831 3012 3775 +114.1108 41.6752 1296 3775 +115.0758 28.0238 1584 3775 +115.1079 47.4299 1322 3775 +116.1112 48.5679 1357 3775 +117.0911 512.244 3580 3775 +117.1145 47.8709 1350 3775 +120.0807 92.1762 1596 3775 +124.0806 2307.43 3775 3775 +124.5824 75.1287 2163 3775 +131.0707 582.074 3625 3775 +133.0855 10000.0 3775 3775 +133.5875 18.0728 1303 3775 +134.0892 301.161 3247 3775 +136.074 22.4307 1003 3775 +146.0935 669.598 3618 3775 +155.0987 375.492 3203 3775 +175.0963 65.5174 2082 3775 +177.112 1875.4 3774 3775 +221.1379 15.6226 1219 3775 +291.2149 44.3734 1286 3775 +648.3602 24.1252 772 3775 + + +MS:1003061|library spectrum name=Cluster_000009_T_Si_000001 NS=3736 NR=635 Ch=3 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan +MS:1003070|number of replicate spectra used=3736 +MS:1003069|number of replicate spectra available=3736 +MS:1000894|retention time=101.91 +[1]MS:1000045|collision energy=24.4 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=35 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000009_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3736 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=635 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=511.6505 +MS:1000041|charge state=3 + +102.0678 3928.31 3736 3736 +102.5695 331.903 3450 3736 +111.0732 315.442 3441 3736 +113.0598 143.584 3062 3736 +114.1108 18.4203 1009 3736 +115.0755 50.556 2375 3736 +115.108 21.0402 1064 3736 +116.1113 19.6554 1062 3736 +117.0911 343.889 3502 3736 +117.1145 24.6261 1148 3736 +120.0803 34.0243 1559 3736 +124.0805 2561.02 3736 3736 +124.5823 225.869 3220 3736 +129.0531 12.5267 1082 3736 +131.07 573.192 3670 3736 +133.0858 10000.0 3736 3736 +133.5875 121.771 2832 3736 +134.0892 488.165 3574 3736 +142.0911 55.2817 2346 3736 +146.0935 994.626 3715 3736 +146.5953 55.2458 2310 3736 +155.0988 944.609 3703 3736 +155.6006 51.0868 2199 3736 +159.0998 17.5077 1577 3736 +164.1042 69.0693 2338 3736 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value=3565 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=654 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=526.3259 +MS:1000041|charge state=3 + +102.0678 3876.34 3565 3565 +102.5695 324.37 3271 3565 +110.0713 11.78 823 3565 +111.0732 284.337 3220 3565 +113.0598 206.601 3105 3565 +114.1108 33.1693 1177 3565 +115.0756 48.5884 2206 3565 +115.1081 36.4107 1222 3565 +116.1112 34.6556 1217 3565 +117.0911 376.125 3373 3565 +117.1145 42.279 1316 3565 +120.0804 33.0022 1407 3565 +124.0806 2528.29 3565 3565 +124.5824 215.899 3015 3565 +131.0701 584.706 3485 3565 +133.0858 10000.0 3565 3565 +133.5875 114.709 2666 3565 +134.0892 502.412 3429 3565 +136.0751 12.6243 881 3565 +142.091 46.7742 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+MS:1003059|number of peaks=27 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000011_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3503 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=645 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=670.4059 +MS:1000041|charge state=2 + +102.0667 3993.59 3503 3503 +102.5695 179.953 2654 3503 +110.0715 19.7484 945 3503 +111.073 207.934 2772 3503 +113.0599 251.738 2955 3503 +114.1108 41.1697 1239 3503 +115.0757 32.8158 1593 3503 +115.1079 49.5686 1304 3503 +116.1112 48.0779 1300 3503 +117.0911 557.701 3349 3503 +117.1145 53.5395 1350 3503 +120.0807 98.7354 1609 3503 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+[3]MS:1003276|other attribute value=Si_000001_Cluster_000012_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3502 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=687 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=541.0012 +MS:1000041|charge state=3 + +102.0671 3820.57 3502 3502 +102.5695 304.378 3176 3502 +110.0713 14.9552 846 3502 +111.0732 274.935 3149 3502 +113.0599 167.921 2950 3502 +114.1108 33.745 1160 3502 +115.0756 47.4281 2133 3502 +115.1079 34.0618 1180 3502 +116.1112 35.195 1197 3502 +117.0911 403.413 3325 3502 +117.1145 39.7264 1247 3502 +120.0805 53.5499 1545 3502 +124.0806 2517.32 3502 3502 +124.5824 213.14 2979 3502 +131.07 584.599 3425 3502 +133.0858 10000.0 3502 3502 +133.5875 105.111 2547 3502 +134.0892 491.907 3350 3502 +136.0741 11.2635 757 3502 +142.091 44.5773 2000 3502 +146.0935 1021.98 3487 3502 +146.5953 51.331 2066 3502 +155.0989 974.749 3474 3502 +155.6006 46.6515 1952 3502 +159.0995 17.2852 1431 3502 +164.1042 78.0404 2212 3502 +168.1067 115.379 2575 3502 +175.0963 199.694 2975 3502 +177.112 2913.51 3502 3502 +178.1153 108.915 2587 3502 +199.1251 106.816 2436 3502 +221.1381 297.529 3107 3502 +239.1483 21.6872 1487 3502 +283.175 37.9001 1689 3502 +291.2151 26.4385 1069 3502 +541.2678 13.9757 684 3502 + + +MS:1003061|library spectrum name=Cluster_000013_T_Si_000001 NS=3443 NR=656 Ch=3 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan +MS:1003070|number of replicate spectra used=3443 +MS:1003069|number of replicate spectra available=3443 +MS:1000894|retention time=101.58 +[1]MS:1000045|collision energy=25.5 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=42 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000013_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3443 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=656 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=535.326 +MS:1000041|charge state=3 + +102.0678 5369.89 3443 3443 +102.5695 465.348 3252 3443 +111.0731 410.238 3213 3443 +113.0599 160.189 2815 3443 +114.1108 11.7975 793 3443 +115.0755 76.7978 2360 3443 +115.1079 13.2213 820 3443 +116.1112 12.1514 818 3443 +117.0911 365.838 3211 3443 +117.1145 16.4135 916 3443 +119.0492 21.4032 784 3443 +120.0803 25.1658 1236 3443 +124.0805 3134.26 3443 3443 +124.5824 275.842 3008 3443 +131.0701 525.675 3332 3443 +133.0858 10000.0 3443 3443 +133.5876 114.634 2497 3443 +134.0892 450.14 3243 3443 +142.0911 45.8452 1912 3443 +146.0936 983.855 3411 3443 +146.5953 40.2904 1852 3443 +149.0447 20.2835 1108 3443 +155.0988 646.258 3306 3443 +155.6006 17.2977 1336 3443 +159.1005 21.9954 1510 3443 +164.1042 21.6093 1396 3443 +167.0553 105.391 1565 3443 +168.1067 35.2623 1723 3443 +175.0963 115.934 2552 3443 +177.112 2231.15 3443 3443 +178.1154 59.2145 2142 3443 +221.1381 92.5484 2339 3443 +225.0426 20.5075 1075 3443 +239.0946 84.8668 1567 3443 +239.1484 12.141 1089 3443 +240.0954 12.089 864 3443 +281.0507 11.3545 851 3443 +291.215 10.1071 740 3443 +299.0617 488.051 2131 3443 +344.976 25.5586 1057 3443 +359.0279 28.9391 1097 3443 +415.0362 69.888 1391 3443 + + +MS:1003061|library spectrum name=Cluster_000014_T_Si_000001 NS=3240 NR=660 Ch=2 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan +MS:1003070|number of replicate spectra used=3240 +MS:1003069|number of replicate spectra available=3240 +MS:1000894|retention time=96.69 +[1]MS:1000045|collision energy=24.9 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=23 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000014_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3240 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=660 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date 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of replicate spectra used=3179 +MS:1003069|number of replicate spectra available=3179 +MS:1000894|retention time=98.79 +[1]MS:1000045|collision energy=28.7 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=30 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000015_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3179 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=527 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=568.8535 +MS:1000041|charge state=2 + +102.0667 2457.31 3179 3179 +102.5695 65.9208 1847 3179 +110.0713 23.8055 907 3179 +111.0731 90.5141 2022 3179 +113.0599 94.3788 2054 3179 +114.1107 79.9428 1398 3179 +115.1079 94.3912 1474 3179 +116.1112 82.3191 1415 3179 +117.0911 297.725 2774 3179 +117.1145 102.643 1535 3179 +120.0806 92.4127 1544 3179 +124.0806 1574.34 3179 3179 +124.5823 34.3349 1459 3179 +131.0705 579.923 3054 3179 +133.0856 10000.0 3179 3179 +133.5875 17.9906 1135 3179 +134.0892 357.239 2828 3179 +136.0733 21.8065 907 3179 +145.1088 12.1361 766 3179 +146.0935 543.675 2978 3179 +155.0987 678.719 3035 3179 +164.1041 22.847 1188 3179 +168.1066 13.5145 1004 3179 +175.0962 140.354 2292 3179 +177.1119 2482.88 3179 3179 +178.1153 27.3514 1348 3179 +199.1249 22.7114 1172 3179 +221.1379 113.762 2083 3179 +291.2149 69.0372 1352 3179 +569.3147 171.81 1518 3179 + + +MS:1003061|library spectrum name=Cluster_000016_T_Si_000001 NS=3154 NR=620 Ch=2 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan 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3124 +114.1108 26.8418 973 3124 +115.0756 82.2864 2160 3124 +115.108 30.2021 1020 3124 +116.1112 30.6923 1020 3124 +117.0911 413.918 2947 3124 +117.1145 33.8041 1073 3124 +120.0804 47.7009 1380 3124 +124.0806 2943.77 3124 3124 +124.5824 248.477 2679 3124 +131.0701 549.917 3038 3124 +133.0858 10000.0 3124 3124 +133.5875 99.295 2192 3124 +134.0892 449.686 2941 3124 +142.091 44.7862 1723 3124 +146.0937 963.169 3090 3124 +146.5953 40.1003 1669 3124 +155.0989 631.378 2998 3124 +155.6005 18.2563 1270 3124 +159.099 39.7615 1584 3124 +164.1041 31.9028 1410 3124 +168.1067 40.9974 1637 3124 +175.0963 123.405 2341 3124 +177.112 2306.61 3124 3124 +178.1154 65.8828 2010 3124 +221.138 118.386 2283 3124 +239.1484 17.8087 1131 3124 +283.175 18.9454 1094 3124 +291.215 27.3723 969 3124 + + +MS:1003061|library spectrum name=Cluster_000018_T_Si_000001 NS=3091 NR=593 Ch=3 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan 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26.7143 872 3091 + + +MS:1003061|library spectrum name=Cluster_000019_T_Si_000001 NS=3080 NR=537 Ch=2 +MS:1003065|spectrum aggregation type=MS:1003067|consensus spectrum +MS:1000465|scan polarity=MS:1000130|positive scan +MS:1003070|number of replicate spectra used=3080 +MS:1003069|number of replicate spectra available=3080 +MS:1000894|retention time=99.56 +[1]MS:1000045|collision energy=30.9 +[1]UO:0000000|unit=UO:0000266|electronvolt +[2]MS:1000138|normalized collision energy=28 +[2]UO:0000000|unit=UO:0000187|percent +MS:1003059|number of peaks=33 +[3]MS:1003275|other attribute name=Synon +[3]MS:1003276|other attribute value=Si_000001_Cluster_000019_T +[4]MS:1003275|other attribute name=nTCGA +[4]MS:1003276|other attribute value=3080 +[5]MS:1003275|other attribute name=Num_diff_raw_files +[5]MS:1003276|other attribute value=537 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=612.8796 +MS:1000041|charge state=2 + +102.0665 2352.81 3080 3080 +102.5695 57.178 1731 3080 +110.0714 44.7263 1145 3080 +111.0731 82.6107 1957 3080 +113.0598 153.771 2362 3080 +114.1107 83.5647 1446 3080 +115.0757 10.712 941 3080 +115.1079 98.2784 1489 3080 +116.1112 93.0558 1495 3080 +117.091 396.097 2853 3080 +117.1145 105.152 1544 3080 +120.0807 96.3512 1517 3080 +124.0806 1518.51 3080 3080 +124.5823 32.5332 1400 3080 +131.0706 640.693 3003 3080 +133.0856 10000.0 3080 3080 +133.5875 15.4643 1064 3080 +134.0891 360.656 2766 3080 +136.0738 23.1335 910 3080 +145.1088 16.8217 896 3080 +146.0936 551.876 2953 3080 +155.0987 671.719 2956 3080 +164.1041 22.6524 1149 3080 +168.1066 14.5428 1019 3080 +175.0962 164.026 2352 3080 +177.1119 2483.05 3080 3080 +178.1153 25.9812 1310 3080 +199.1249 25.663 1199 3080 +221.1379 128.741 2137 3080 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name=Num_diff_raw_files +[5]MS:1003276|other attribute value=618 +[6]MS:1003275|other attribute name=ID_name +[6]MS:1003276|other attribute value="" +[7]MS:1003275|other attribute name=Clutype +[7]MS:1003276|other attribute value=1 +[8]MS:1003275|other attribute name=Date +[8]MS:1003276|other attribute value="Nov 14 2014" +MS:1003208|experimental precursor monoisotopic m/z=692.4188 +MS:1000041|charge state=2 + +102.067 3878.14 3078 3078 +102.5695 162.683 2257 3078 +110.0714 31.5546 934 3078 +111.073 198.902 2398 3078 +113.0599 299.786 2683 3078 +114.1108 36.1085 1032 3078 +115.0757 36.0945 1440 3078 +115.1079 43.7475 1084 3078 +116.1112 42.9288 1089 3078 +117.0911 614.681 2985 3078 +117.1145 45.9148 1136 3078 +120.0807 73.9427 1329 3078 +124.0806 2302.68 3078 3078 +124.5823 78.041 1797 3078 +131.0709 644.22 2974 3078 +133.0856 10000.0 3078 3078 +133.5875 23.3094 1182 3078 +134.0891 302.629 2644 3078 +136.0735 21.3729 830 3078 +142.0911 12.4145 923 3078 +146.0936 700.829 2975 3078 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