This function will use the generated matched data, annotations and cluster data, to create a combined dataframe of all the generated data. It has the ability to create the dataframe without annotations or clustering data. However, if annotations are supplied and a feature has more than one annotation, the data will be returned in long format.
Arguments
- matched_data
massdata object created from
ms2_ms1_compare()- annotations
annotations table created from
annotate_ms2()- cluster_data
cluster data created from
cluster_data()
Examples
data <-
import_all_data(peak_table =
mums2::mums2_example("botryllus_pt_small.csv"),
metadata =
mums2::mums2_example("boryillus_metadata.csv"),
format = "None")
matched_data <- ms2_ms1_compare(mums2_example("botryllus_v2.gnps.mgf"),
data, 1, 6)
#> Reading: /home/runner/work/_temp/Library/mums2/extdata/botryllus_v2.gnps.mgf ...
#> 17/349 peaks have an MS2 spectra.
dist <- dist_ms2(data = matched_data, cutoff = 0.3, precursor_thresh = 2,
score_params = modified_cosine_params(0.5), min_peaks = 0,
number_of_threads = 2)
cluster_results <- cluster_data(distance_df = dist,
ms2_match_data = matched_data, cutoff = 0.3, cluster_method = "opticlust")
#> Warning: [WARNING]: The mcc metric is not suitible for your data with a cutoff of 0.300000 using tptn instead.
massbank <- read_msp(mums2_example("massbank_example_data.msp"))
#> Reading: /home/runner/work/_temp/Library/mums2/extdata/massbank_example_data.msp ...
annotations <- annotate_ms2(mass_data = matched_data,
reference = massbank, scoring_params = modified_cosine_params(0.5),
ppm = 1000,
min_score = 0.1, chemical_min_score = 0, number_of_threads = 2)
generate_a_combined_table(matched_data, annotations, cluster_results)
#> ms1_id ms2_id mz rt omus
#> 1 413.12834 Da 319.32 s 414.13562 5.32
#> 2 655.22101 Da 481.62 s 656.22829 8.03
#> 3 904.69182 Da 604.24 s 905.6991 10.07
#> 4 798.49680 Da 604.00 s 799.50408 10.07
#> 5 641.41035 Da 429.52 s 642.41763 7.16
#> 6 1034.70343 Da 603.85 s 1035.71071 10.06
#> 7 1148.24200 Da 604.13 s 1149.24928 10.07
#> 8 514.90737 Da 303.78 s 515.91465 5.06
#> 9 1026.70551 Da 423.16 s 1027.71278 7.05
#> 10 705.44117 Da 605.20 s 706.44844 10.09
#> 11 791.57900 Da 603.84 s 792.58628 10.06
#> 12 856.64636 Da 604.07 s 857.65363 10.07
#> 13 559.37264 Da 448.87 s mz560.37947rt6.75 560.37992 7.48 omu1
#> 14 953.79663 Da 517.04 s 954.80391 8.62
#> 15 337.33972 Da 473.48 s 338.34699 7.89
#> 16 1069.61458 Da 288.31 s 535.81457 4.81
#> 17 901.71481 Da 514.26 s 902.72208 8.57
#> 18 726.41065 Da 333.26 s 749.39911 5.55
#> 19 882.45822 Da 458.82 s mz883.46501rt7.64 883.4655 7.65 omu2
#> 20 984.23693 Da 604.23 s 985.2442 10.07
#> 21 782.56450 Da 436.43 s mz783.5722rt5.97 783.57178 7.27 omu3
#> 22 504.09365 Da 604.85 s 505.10093 10.08
#> 23 734.48416 Da 408.17 s 735.49144 6.8
#> 24 389.11031 Da 391.42 s 372.10587 6.52
#> 25 1276.34592 Da 509.34 s 1277.3532 8.49
#> 26 491.73765 Da 609.28 s 492.74493 10.15
#> 27 518.28661 Da 334.79 s 519.29388 5.58
#> 28 398.22571 Da 482.96 s 399.23299 8.05
#> 29 227.23013 Da 432.54 s 228.23741 7.21
#> 30 380.26442 Da 404.65 s 381.2717 6.74
#> 31 688.55494 Da 384.85 s 689.56222 6.41
#> 32 814.57134 Da 516.62 s 815.57862 8.61
#> 33 669.49201 Da 604.01 s 670.49928 10.07
#> 34 956.43829 Da 352.51 s 479.22642 5.88
#> 35 338.12668 Da 334.85 s 339.13395 5.58
#> 36 926.73198 Da 549.98 s 927.73926 9.17
#> 37 498.25136 Da 606.37 s 499.25863 10.11
#> 38 551.34744 Da 474.56 s 552.35472 7.91
#> 39 652.52769 Da 524.55 s 653.53496 8.74
#> 40 886.70429 Da 603.99 s 887.71157 10.07
#> 41 1091.66088 Da 288.84 s 546.83772 4.81
#> 42 1082.63337 Da 361.25 s 1083.64065 6.02
#> 43 696.35772 Da 476.31 s 697.365 7.94
#> 44 725.21342 Da 474.31 s 726.2207 7.91
#> 45 882.63590 Da 516.48 s 883.64317 8.61
#> 46 1027.62761 Da 398.49 s 1028.63488 6.64
#> 47 501.36335 Da 410.48 s 502.37062 6.84
#> 48 519.73509 Da 609.34 s 520.74237 10.16
#> 49 1096.79953 Da 522.99 s 1097.8068 8.72
#> 50 764.66789 Da 455.18 s 765.67517 7.59
#> 51 877.50322 Da 457.59 s 878.5105 7.63
#> 52 617.36750 Da 440.42 s 618.37478 7.34
#> 53 1206.30386 Da 492.99 s 1207.31114 8.22
#> 54 581.45357 Da 480.82 s 582.46084 8.01
#> 55 364.28785 Da 376.90 s 365.29512 6.28
#> 56 1024.73018 Da 603.89 s 1025.73745 10.06
#> 57 741.55072 Da 605.09 s 742.558 10.08
#> 58 1055.28996 Da 495.98 s 1056.29724 8.27
#> 59 518.72126 Da 608.36 s 519.72854 10.14
#> 60 711.48775 Da 426.33 s 712.49503 7.11
#> 61 743.21212 Da 534.91 s 744.21939 8.92
#> 62 337.34245 Da 579.21 s 338.34973 9.65
#> 63 983.27087 Da 575.08 s 984.27815 9.58
#> 64 436.35014 Da 410.29 s 437.35741 6.84
#> 65 627.57230 Da 604.66 s 628.57958 10.08
#> 66 787.96333 Da 401.03 s 788.9706 6.68
#> 67 839.66436 Da 532.28 s 840.67163 8.87
#> 68 704.58337 Da 607.85 s 705.59064 10.13
#> 69 815.66130 Da 604.47 s 816.66858 10.07
#> 70 830.27738 Da 563.87 s 831.28466 9.4
#> 71 1222.25405 Da 516.69 s 1223.26132 8.61
#> 72 1113.32719 Da 479.19 s 1114.33447 7.99
#> 73 772.61961 Da 515.70 s 773.62688 8.6
#> 74 584.66759 Da 609.58 s 585.67487 10.16
#> 75 462.75405 Da 608.67 s 463.76133 10.14
#> 76 837.55379 Da 414.49 s 838.56107 6.91
#> 77 594.13109 Da 432.13 s 595.13837 7.2
#> 78 604.41909 Da 526.77 s 605.42636 8.78
#> 79 737.46792 Da 416.12 s 738.4752 6.94
#> 80 869.55320 Da 603.97 s 870.56047 10.07
#> 81 711.46537 Da 483.78 s 712.47264 8.06
#> 82 660.50000 Da 478.23 s 661.50728 7.97
#> 83 778.22316 Da 541.47 s 779.23044 9.02
#> 84 726.54626 Da 604.19 s 727.55354 10.07
#> 85 776.22675 Da 541.26 s 777.23403 9.02
#> 86 720.55075 Da 386.23 s 721.55803 6.44
#> 87 660.34819 Da 490.89 s 661.35546 8.18
#> 88 536.52815 Da 486.44 s mz537.53513rt8.09 537.53543 8.11 omu4
#> 89 348.33158 Da 333.29 s 349.33885 5.55
#> 90 794.53864 Da 443.36 s 795.54592 7.39
#> 91 495.37374 Da 433.29 s 496.38101 7.22
#> 92 815.60694 Da 560.66 s 816.61422 9.34
#> 93 718.39890 Da 604.28 s 719.40618 10.07
#> 94 754.47708 Da 603.76 s 755.48436 10.06
#> 95 465.28231 Da 356.04 s 466.28959 5.93
#> 96 608.01797 Da 368.46 s 609.02524 6.14
#> 97 1088.91122 Da 603.45 s 1089.9185 10.06
#> 98 1437.82581 Da 347.92 s 719.92018 5.8
#> 99 932.63149 Da 562.19 s 933.63876 9.37
#> 100 869.46910 Da 355.48 s 870.47638 5.92
#> 101 566.28947 Da 603.66 s 567.29675 10.06
#> 102 648.44226 Da 504.36 s mz649.44915rt7.11 649.44954 8.41 omu5
#> 103 536.41630 Da 377.36 s 537.42358 6.29
#> 104 731.54803 Da 408.68 s 732.5553 6.81
#> 105 615.41813 Da 438.92 s 616.42541 7.32
#> 106 540.36364 Da 477.77 s 523.35954 7.96
#> 107 609.17531 Da 532.76 s mz610.18314rt6.18 610.18259 8.88 omu6
#> 108 909.23087 Da 571.47 s 910.23815 9.52
#> 109 937.69214 Da 495.44 s 938.69942 8.26
#> 110 730.50287 Da 517.82 s 731.51014 8.63
#> 111 776.72483 Da 603.84 s 777.73211 10.06
#> 112 861.60221 Da 426.23 s 862.60949 7.1
#> 113 565.19381 Da 604.13 s 566.20109 10.07
#> 114 622.40547 Da 392.70 s 623.41275 6.54
#> 115 339.39256 Da 603.48 s 340.39983 10.06
#> 116 647.41630 Da 447.95 s mz648.42394rt6.19 648.42358 7.47 omu7
#> 117 880.65542 Da 479.75 s 881.66269 8
#> 118 936.66485 Da 477.72 s 937.67213 7.96
#> 119 635.41163 Da 288.73 s 636.4189 4.81
#> 120 602.33253 Da 394.62 s 603.33981 6.58
#> 121 354.24426 Da 407.80 s 355.25153 6.8
#> 122 727.58175 Da 556.41 s 728.58903 9.27
#> 123 1830.14155 Da 298.42 s 611.05446 4.97
#> 124 404.26958 Da 391.76 s 405.27686 6.53
#> 125 274.19835 Da 360.65 s 275.20562 6.01
#> 126 651.45302 Da 365.34 s 652.4603 6.09
#> 127 928.72862 Da 544.61 s 929.73589 9.08
#> 128 528.36080 Da 456.46 s 529.36807 7.61
#> 129 542.50491 Da 489.64 s 543.51218 8.16
#> 130 430.31852 Da 479.33 s 431.3258 7.99
#> 131 311.36023 Da 399.77 s 312.3675 6.66
#> 132 950.27985 Da 604.20 s 951.28713 10.07
#> 133 772.66034 Da 539.23 s 773.66762 8.99
#> 134 512.36733 Da 492.91 s 513.37461 8.22
#> 135 774.62831 Da 514.89 s 775.63559 8.58
#> 136 552.38377 Da 541.06 s 553.39105 9.02
#> 137 564.34832 Da 604.16 s 565.3556 10.07
#> 138 690.30130 Da 389.60 s 691.30857 6.49
#> 139 614.56898 Da 593.38 s 615.57626 9.89
#> 140 870.56616 Da 476.03 s 871.57344 7.93
#> 141 739.50855 Da 537.78 s 740.51582 8.96
#> 142 751.40347 Da 334.07 s 752.41075 5.57
#> 143 271.14868 Da 608.16 s 272.15595 10.14
#> 144 1367.37288 Da 574.15 s 1368.38015 9.57
#> 145 660.53312 Da 606.83 s 661.5404 10.11
#> 146 1055.28996 Da 603.62 s 1056.29723 10.06
#> 147 480.29584 Da 460.29 s 481.30311 7.67
#> 148 692.65461 Da 604.66 s 693.66188 10.08
#> 149 827.57757 Da 475.93 s 828.58485 7.93
#> 150 510.40628 Da 603.19 s 511.41356 10.05
#> 151 426.32481 Da 480.27 s 427.33209 8
#> 152 759.19574 Da 592.36 s 760.20302 9.87
#> 153 631.47070 Da 450.85 s 632.47797 7.51
#> 154 599.37840 Da 377.76 s 600.38568 6.3
#> 155 698.62579 Da 369.01 s 699.63306 6.15
#> 156 651.66470 Da 524.75 s 652.67198 8.75
#> 157 809.62418 Da 604.44 s 810.63145 10.07
#> 158 989.22044 Da 604.35 s 990.22772 10.07
#> 159 1306.74021 Da 292.03 s 436.58735 4.87
#> 160 553.30172 Da 394.69 s 554.309 6.58
#> 161 594.13256 Da 529.53 s 617.12142 8.83
#> 162 244.86079 Da 609.38 s 245.86807 10.16
#> 163 906.23744 Da 508.31 s 929.2272 8.47
#> 164 705.54164 Da 535.05 s 706.54891 8.92
#> 165 590.37951 Da 448.48 s 591.38679 7.47
#> 166 812.61189 Da 479.09 s 813.61916 7.98
#> 167 448.20133 Da 453.89 s 449.20861 7.56
#> 168 998.69883 Da 604.05 s 999.70611 10.07
#> 169 404.17437 Da 604.00 s 405.18165 10.07
#> 170 844.65503 Da 604.21 s 845.66231 10.07
#> 171 705.48366 Da 489.43 s 706.49094 8.16
#> 172 585.44594 Da 400.11 s 586.45322 6.67
#> 173 817.49778 Da 370.21 s 818.50506 6.17
#> 174 878.49385 Da 334.38 s 440.2542 5.57
#> 175 726.27007 Da 433.89 s 727.27735 7.23
#> 176 780.20691 Da 489.19 s 781.21419 8.15
#> 177 623.41191 Da 608.19 s 624.41919 10.14
#> 178 778.53241 Da 445.03 s mz779.54013rt6.19 779.53969 7.42 omu8
#> 179 1672.95781 Da 371.31 s 837.48618 6.19
#> 180 519.31096 Da 603.73 s 520.31824 10.06
#> 181 552.18770 Da 357.75 s 553.19498 5.96
#> 182 695.64461 Da 576.84 s 696.65188 9.61
#> 183 436.38190 Da 377.71 s 437.38918 6.3
#> 184 687.47606 Da 608.19 s 688.48333 10.14
#> 185 741.50028 Da 605.87 s 742.50756 10.1
#> 186 731.43622 Da 325.06 s 732.44349 5.42
#> 187 1004.23580 Da 548.28 s 1005.24307 9.14
#> 188 627.34213 Da 569.11 s 628.3494 9.49
#> 189 693.58299 Da 467.36 s 694.59027 7.79
#> 190 296.21060 Da 431.91 s 297.21787 7.2
#> 191 519.21971 Da 417.72 s 520.22699 6.96
#> 192 593.37084 Da 402.19 s 594.37812 6.7
#> 193 240.17504 Da 374.74 s 241.18232 6.25
#> 194 1433.85518 Da 348.49 s 717.93487 5.81
#> 195 786.53438 Da 423.05 s 787.54166 7.05
#> 196 548.33249 Da 431.05 s 549.33977 7.18
#> 197 1055.77125 Da 455.03 s 1056.77852 7.58
#> 198 836.53105 Da 605.40 s 837.53832 10.09
#> 199 558.16954 Da 452.89 s 559.17682 7.55
#> 200 737.47379 Da 606.74 s 738.48107 10.11
#> 201 577.49413 Da 603.81 s 578.50141 10.06
#> 202 399.76329 Da 609.06 s 400.77056 10.15
#> 203 521.35823 Da 441.13 s 522.36551 7.35
#> 204 555.39892 Da 347.32 s mz556.40644rt6.78 556.40619 5.79 omu9
#> 205 555.39892 Da 347.32 s mz556.40644rt6.78 556.40619 5.79 omu9
#> 206 761.54191 Da 605.01 s mz762.54882rt10.06 762.54919 10.08 omu10
#> 207 545.11265 Da 604.44 s 546.11992 10.07
#> 208 1396.73646 Da 348.66 s 699.37551 5.81
#> 209 716.22314 Da 496.23 s 717.23042 8.27
#> 210 881.60459 Da 603.98 s 882.61187 10.07
#> 211 444.32376 Da 367.32 s 445.33104 6.12
#> 212 819.55573 Da 401.01 s 820.56301 6.68
#> 213 997.30596 Da 605.90 s 998.31323 10.1
#> 214 402.23417 Da 432.12 s 403.24145 7.2
#> 215 615.45733 Da 353.87 s 616.46461 5.9
#> 216 818.51326 Da 500.28 s 819.52054 8.34
#> 217 872.26085 Da 534.99 s 873.26812 8.92
#> 218 449.25262 Da 349.13 s 450.25989 5.82
#> 219 502.29761 Da 607.03 s 503.30488 10.12
#> 220 429.37557 Da 478.27 s 430.38284 7.97
#> 221 428.30507 Da 475.51 s 429.31235 7.93
#> 222 1030.75599 Da 603.93 s 1031.76326 10.07
#> 223 752.49322 Da 387.84 s 753.5005 6.46
#> 224 1055.57654 Da 356.64 s 528.79554 5.94
#> 225 910.64684 Da 603.98 s 911.65412 10.07
#> 226 683.34061 Da 484.96 s 684.34789 8.08
#> 227 469.30176 Da 429.07 s 470.30903 7.15
#> 228 632.39103 Da 603.82 s 655.3819 10.06
#> 229 425.38214 Da 486.80 s 426.38942 8.11
#> 230 401.26688 Da 418.99 s 402.27416 6.98
#> 231 802.33381 Da 445.34 s 803.34109 7.42
#> 232 648.44970 Da 490.20 s 649.45698 8.17
#> 233 659.53471 Da 461.90 s 660.54198 7.7
#> 234 506.31800 Da 436.74 s 507.32527 7.28
#> 235 916.57389 Da 525.50 s 917.58117 8.76
#> 236 904.68240 Da 515.44 s 905.68967 8.59
#> 237 687.48123 Da 402.80 s mz688.48905rt6.5 688.48851 6.71 omu16
#> 238 923.64043 Da 385.36 s 924.64771 6.42
#> 239 1003.19774 Da 481.78 s 1004.20501 8.03
#> 240 911.72726 Da 565.35 s 912.73453 9.42
#> 241 472.29721 Da 409.16 s 473.30449 6.82
#> 242 551.19187 Da 527.05 s 552.19915 8.78
#> 243 893.46391 Da 354.92 s 894.47118 5.92
#> 244 337.34127 Da 527.06 s 338.34855 8.78
#> 245 446.26163 Da 471.04 s 447.26891 7.85
#> 246 947.45926 Da 332.63 s 474.73691 5.54
#> 247 826.60759 Da 518.69 s 827.61487 8.64
#> 248 317.79010 Da 610.37 s 318.79737 10.17
#> 249 897.58020 Da 402.61 s 449.79737 6.71
#> 250 799.63605 Da 490.79 s 800.64332 8.18
#> 251 1015.06960 Da 367.57 s 1016.07687 6.13
#> 252 568.48178 Da 604.00 s 569.48905 10.07
#> 253 637.55004 Da 556.91 s 638.55732 9.28
#> 254 1540.34161 Da 603.89 s 1541.34889 10.06
#> 255 960.68680 Da 479.20 s 961.69407 7.99
#> 256 759.20001 Da 557.15 s 760.20729 9.29
#> 257 749.40121 Da 524.85 s 750.40849 8.75
#> 258 835.66398 Da 605.77 s 836.67126 10.1
#> 259 739.51738 Da 373.10 s 740.52466 6.22
#> 260 646.36021 Da 452.52 s 647.36748 7.54
#> 261 691.57693 Da 484.94 s 692.5842 8.08
#> 262 660.51268 Da 439.04 s 661.51995 7.32
#> 263 842.16670 Da 568.96 s 843.17398 9.48
#> 264 339.35155 Da 548.36 s 340.35882 9.14
#> 265 1298.31327 Da 555.75 s mz1299.32019rt10.07 1299.32054 9.26 omu11
#> 266 529.36902 Da 464.46 s 530.3763 7.74
#> 267 521.11166 Da 498.84 s 522.11894 8.31
#> 268 579.35455 Da 609.11 s 580.36181 10.15
#> 269 717.43861 Da 605.50 s 718.44588 10.09
#> 270 868.71173 Da 581.94 s 869.71901 9.7
#> 271 660.46045 Da 557.75 s 661.46773 9.3
#> 272 794.53451 Da 530.10 s mz795.54166rt8.15 795.54179 8.84 omu12
#> 273 483.30004 Da 603.74 s 484.30732 10.06
#> 274 809.59451 Da 608.29 s 792.59332 10.14
#> 275 526.24561 Da 608.79 s 527.25288 10.15
#> 276 820.46329 Da 319.45 s 411.23892 5.32
#> 277 675.47589 Da 542.05 s 676.48316 9.03
#> 278 502.36611 Da 603.84 s 503.37339 10.06
#> 279 794.40997 Da 458.13 s 795.41725 7.64
#> 280 738.50857 Da 423.43 s 739.51585 7.06
#> 281 600.47443 Da 402.36 s 601.48192 6.71
#> 282 591.34671 Da 280.00 s 592.35398 4.67
#> 283 839.64975 Da 515.12 s 840.65703 8.59
#> 284 381.20036 Da 355.04 s 382.20764 5.92
#> 285 648.11964 Da 481.60 s 649.12692 8.03
#> 286 833.47037 Da 293.78 s 417.74246 4.9
#> 287 405.37268 Da 324.32 s 406.37995 5.41
#> 288 1293.35540 Da 486.71 s mz1294.36313rt10.09 1294.36268 8.11 omu13
#> 289 423.32982 Da 368.26 s 424.33709 6.14
#> 290 459.29254 Da 278.08 s 460.29982 4.63
#> 291 829.27228 Da 564.63 s 830.27956 9.41
#> 292 938.62084 Da 472.82 s 939.62811 7.88
#> 293 816.59188 Da 542.28 s 817.59916 9.04
#> 294 673.50102 Da 406.38 s 674.50829 6.77
#> 295 1201.70645 Da 290.57 s 601.8605 4.84
#> 296 1219.33818 Da 498.04 s 1220.34546 8.3
#> 297 623.55426 Da 548.85 s 624.5627 9.15
#> 298 1372.33179 Da 478.53 s 1373.33906 7.98
#> 299 819.59338 Da 403.77 s 820.60065 6.73
#> 300 535.34956 Da 463.13 s 536.35684 7.72
#> 301 524.22249 Da 603.58 s 525.22977 10.06
#> 302 1034.14685 Da 299.74 s 518.0807 5
#> 303 661.46999 Da 606.97 s 662.47727 10.12
#> 304 783.57919 Da 477.83 s 784.58647 7.96
#> 305 550.41813 Da 444.69 s 551.42541 7.41
#> 306 880.65041 Da 519.19 s 881.65768 8.65
#> 307 677.46670 Da 408.06 s mz678.47406rt7.79 678.47398 6.8 omu14
#> 308 747.58646 Da 607.48 s 748.59374 10.12
#> 309 213.25169 Da 343.30 s 214.25897 5.72
#> 310 1119.74330 Da 421.95 s 560.87893 7.03
#> 311 688.17545 Da 566.90 s 689.18272 9.45
#> 312 1369.37120 Da 562.60 s 1370.37848 9.38
#> 313 680.47830 Da 536.19 s 681.48558 8.94
#> 314 324.07193 Da 339.52 s 325.07921 5.66
#> 315 384.26556 Da 359.86 s 385.27283 6
#> 316 623.63229 Da 583.73 s 624.63956 9.73
#> 317 1254.28655 Da 302.95 s 628.15055 5.05
#> 318 830.66688 Da 603.77 s 831.67416 10.06
#> 319 339.28198 Da 356.70 s 340.28926 5.95
#> 320 368.30713 Da 346.34 s 369.31441 5.77
#> 321 799.48372 Da 416.72 s 800.49099 6.95
#> 322 762.51415 Da 404.03 s 763.52143 6.73
#> 323 976.64170 Da 603.89 s 977.64898 10.06
#> 324 494.17735 Da 609.20 s 495.18463 10.15
#> 325 686.47679 Da 549.41 s 687.48407 9.16
#> 326 667.37869 Da 568.88 s 668.38597 9.48
#> 327 1289.61719 Da 431.99 s 1290.62447 7.2
#> 328 687.48111 Da 390.53 s mz688.48905rt6.5 688.48839 6.51 omu16
#> 329 551.15296 Da 556.01 s 552.16024 9.27
#> 330 758.49549 Da 559.14 s 759.50276 9.32
#> 331 760.57010 Da 604.08 s 761.57737 10.07
#> 332 487.12021 Da 420.99 s 488.12749 7.02
#> 333 571.45785 Da 442.37 s 572.46513 7.37
#> 334 1128.31081 Da 487.29 s 1129.31809 8.12
#> 335 477.32463 Da 339.34 s 460.3214 5.66
#> 336 698.72023 Da 365.81 s 699.7275 6.1
#> 337 556.10630 Da 556.05 s 557.11357 9.27
#> 338 680.47094 Da 604.41 s 663.46821 10.07
#> 339 665.42439 Da 603.89 s 666.43167 10.06
#> 340 868.21511 Da 580.18 s 869.22239 9.67
#> 341 485.34101 Da 485.41 s 486.34829 8.09
#> 342 742.47811 Da 604.04 s 743.48539 10.07
#> 343 795.42995 Da 334.05 s 796.43723 5.57
#> 344 872.25849 Da 530.21 s mz873.26578rt8.85 873.26576 8.84 omu15
#> 345 354.11015 Da 394.66 s 355.11742 6.58
#> 346 1214.82162 Da 567.08 s 1215.82889 9.45
#> 347 631.10947 Da 525.38 s 632.11675 8.76
#> 348 669.41104 Da 447.19 s 670.41831 7.45
#> 349 1047.69861 Da 399.82 s 524.85658 6.66
#> 350 385.17025 Da 339.63 s 368.16701 5.66
#> annotations
#> 1 <NA>
#> 2 <NA>
#> 3 <NA>
#> 4 <NA>
#> 5 <NA>
#> 6 <NA>
#> 7 <NA>
#> 8 <NA>
#> 9 <NA>
#> 10 <NA>
#> 11 <NA>
#> 12 <NA>
#> 13 <NA>
#> 14 <NA>
#> 15 <NA>
#> 16 <NA>
#> 17 <NA>
#> 18 <NA>
#> 19 <NA>
#> 20 <NA>
#> 21 <NA>
#> 22 <NA>
#> 23 <NA>
#> 24 <NA>
#> 25 <NA>
#> 26 <NA>
#> 27 <NA>
#> 28 <NA>
#> 29 <NA>
#> 30 <NA>
#> 31 <NA>
#> 32 <NA>
#> 33 <NA>
#> 34 <NA>
#> 35 <NA>
#> 36 <NA>
#> 37 <NA>
#> 38 <NA>
#> 39 <NA>
#> 40 <NA>
#> 41 <NA>
#> 42 <NA>
#> 43 <NA>
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#> 45 <NA>
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#> 48 <NA>
#> 49 <NA>
#> 50 <NA>
#> 51 <NA>
#> 52 <NA>
#> 53 <NA>
#> 54 <NA>
#> 55 <NA>
#> 56 <NA>
#> 57 <NA>
#> 58 <NA>
#> 59 <NA>
#> 60 <NA>
#> 61 <NA>
#> 62 <NA>
#> 63 <NA>
#> 64 <NA>
#> 65 <NA>
#> 66 <NA>
#> 67 <NA>
#> 68 <NA>
#> 69 <NA>
#> 70 <NA>
#> 71 <NA>
#> 72 <NA>
#> 73 <NA>
#> 74 <NA>
#> 75 <NA>
#> 76 <NA>
#> 77 <NA>
#> 78 <NA>
#> 79 <NA>
#> 80 <NA>
#> 81 <NA>
#> 82 <NA>
#> 83 <NA>
#> 84 <NA>
#> 85 <NA>
#> 86 <NA>
#> 87 <NA>
#> 88 <NA>
#> 89 <NA>
#> 90 <NA>
#> 91 <NA>
#> 92 <NA>
#> 93 <NA>
#> 94 <NA>
#> 95 <NA>
#> 96 <NA>
#> 97 <NA>
#> 98 <NA>
#> 99 <NA>
#> 100 <NA>
#> 101 <NA>
#> 102 <NA>
#> 103 <NA>
#> 104 <NA>
#> 105 <NA>
#> 106 <NA>
#> 107 Ergocristine; LC-ESI-QTOF; MS2; CE
#> 108 <NA>
#> 109 <NA>
#> 110 <NA>
#> 111 <NA>
#> 112 <NA>
#> 113 <NA>
#> 114 <NA>
#> 115 <NA>
#> 116 Hydratoperidinin; FAB-EBEB; MS2; m/z
#> 117 <NA>
#> 118 <NA>
#> 119 <NA>
#> 120 <NA>
#> 121 <NA>
#> 122 <NA>
#> 123 <NA>
#> 124 <NA>
#> 125 <NA>
#> 126 <NA>
#> 127 <NA>
#> 128 <NA>
#> 129 <NA>
#> 130 <NA>
#> 131 <NA>
#> 132 <NA>
#> 133 <NA>
#> 134 <NA>
#> 135 <NA>
#> 136 <NA>
#> 137 <NA>
#> 138 <NA>
#> 139 <NA>
#> 140 <NA>
#> 141 <NA>
#> 142 <NA>
#> 143 <NA>
#> 144 <NA>
#> 145 <NA>
#> 146 <NA>
#> 147 <NA>
#> 148 <NA>
#> 149 <NA>
#> 150 <NA>
#> 151 <NA>
#> 152 <NA>
#> 153 <NA>
#> 154 <NA>
#> 155 <NA>
#> 156 <NA>
#> 157 <NA>
#> 158 <NA>
#> 159 <NA>
#> 160 <NA>
#> 161 <NA>
#> 162 <NA>
#> 163 <NA>
#> 164 <NA>
#> 165 <NA>
#> 166 <NA>
#> 167 <NA>
#> 168 <NA>
#> 169 <NA>
#> 170 <NA>
#> 171 <NA>
#> 172 <NA>
#> 173 <NA>
#> 174 <NA>
#> 175 <NA>
#> 176 <NA>
#> 177 <NA>
#> 178 <NA>
#> 179 <NA>
#> 180 <NA>
#> 181 <NA>
#> 182 <NA>
#> 183 <NA>
#> 184 <NA>
#> 185 <NA>
#> 186 <NA>
#> 187 <NA>
#> 188 <NA>
#> 189 <NA>
#> 190 <NA>
#> 191 <NA>
#> 192 <NA>
#> 193 <NA>
#> 194 <NA>
#> 195 <NA>
#> 196 <NA>
#> 197 <NA>
#> 198 <NA>
#> 199 <NA>
#> 200 <NA>
#> 201 <NA>
#> 202 <NA>
#> 203 <NA>
#> 204 Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE
#> 205 7',8',9',10'-Tetrahydro-beta-cryptoxanthin; FAB-EBEB; MS2; m/z
#> 206 Robinin; LC-ESI-QTOF; MS2; CE
#> 207 <NA>
#> 208 <NA>
#> 209 <NA>
#> 210 <NA>
#> 211 <NA>
#> 212 <NA>
#> 213 <NA>
#> 214 <NA>
#> 215 <NA>
#> 216 <NA>
#> 217 <NA>
#> 218 <NA>
#> 219 <NA>
#> 220 <NA>
#> 221 <NA>
#> 222 <NA>
#> 223 <NA>
#> 224 <NA>
#> 225 <NA>
#> 226 <NA>
#> 227 <NA>
#> 228 <NA>
#> 229 <NA>
#> 230 <NA>
#> 231 <NA>
#> 232 <NA>
#> 233 <NA>
#> 234 <NA>
#> 235 <NA>
#> 236 <NA>
#> 237 3'-Dephosphocoenzyme A; LC-ESI-QTOF; MS2; CE
#> 238 <NA>
#> 239 <NA>
#> 240 <NA>
#> 241 <NA>
#> 242 <NA>
#> 243 <NA>
#> 244 <NA>
#> 245 <NA>
#> 246 <NA>
#> 247 <NA>
#> 248 <NA>
#> 249 <NA>
#> 250 <NA>
#> 251 <NA>
#> 252 <NA>
#> 253 <NA>
#> 254 <NA>
#> 255 <NA>
#> 256 <NA>
#> 257 <NA>
#> 258 <NA>
#> 259 <NA>
#> 260 <NA>
#> 261 <NA>
#> 262 <NA>
#> 263 <NA>
#> 264 <NA>
#> 265 <NA>
#> 266 <NA>
#> 267 <NA>
#> 268 <NA>
#> 269 <NA>
#> 270 <NA>
#> 271 <NA>
#> 272 <NA>
#> 273 <NA>
#> 274 <NA>
#> 275 <NA>
#> 276 <NA>
#> 277 <NA>
#> 278 <NA>
#> 279 <NA>
#> 280 <NA>
#> 281 <NA>
#> 282 <NA>
#> 283 <NA>
#> 284 <NA>
#> 285 <NA>
#> 286 <NA>
#> 287 <NA>
#> 288 <NA>
#> 289 <NA>
#> 290 <NA>
#> 291 <NA>
#> 292 <NA>
#> 293 <NA>
#> 294 <NA>
#> 295 <NA>
#> 296 <NA>
#> 297 <NA>
#> 298 <NA>
#> 299 <NA>
#> 300 <NA>
#> 301 <NA>
#> 302 <NA>
#> 303 <NA>
#> 304 <NA>
#> 305 <NA>
#> 306 <NA>
#> 307 <NA>
#> 308 <NA>
#> 309 <NA>
#> 310 <NA>
#> 311 <NA>
#> 312 <NA>
#> 313 <NA>
#> 314 <NA>
#> 315 <NA>
#> 316 <NA>
#> 317 <NA>
#> 318 <NA>
#> 319 <NA>
#> 320 <NA>
#> 321 <NA>
#> 322 <NA>
#> 323 <NA>
#> 324 <NA>
#> 325 <NA>
#> 326 <NA>
#> 327 <NA>
#> 328 3'-Dephosphocoenzyme A; LC-ESI-QTOF; MS2; CE
#> 329 <NA>
#> 330 <NA>
#> 331 <NA>
#> 332 <NA>
#> 333 <NA>
#> 334 <NA>
#> 335 <NA>
#> 336 <NA>
#> 337 <NA>
#> 338 <NA>
#> 339 <NA>
#> 340 <NA>
#> 341 <NA>
#> 342 <NA>
#> 343 <NA>
#> 344 <NA>
#> 345 <NA>
#> 346 <NA>
#> 347 <NA>
#> 348 <NA>
#> 349 <NA>
#> 350 <NA>
#> 221012_DGM_Blank1_1_1_390 221012_DGM_Blank1_1_2_391
#> 1 1643.672119 1683.589355
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#> 221012_DGM_Blank1_1_3_392 221012_DGM_MB1588_3_1_395
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