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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.

Usage

generate_a_combined_table(
  matched_data,
  annotations = NULL,
  cluster_data = NULL
)

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()

Value

a data.frame object.

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>
#> 44                                                            <NA>
#> 45                                                            <NA>
#> 46                                                            <NA>
#> 47                                                            <NA>
#> 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
#> 2                           0                         0
#> 3                           0                         0
#> 4                 6537.558594                         0
#> 5                           0                         0
#> 6                           0                         0
#> 7                           0                         0
#> 8                           0                         0
#> 9                           0               3371.501709
#> 10                          0                         0
#> 11                          0                         0
#> 12                          0                         0
#> 13                 6239.33252                         0
#> 14                          0                         0
#> 15                          0               50096.71875
#> 16                          0                         0
#> 17                13801.70801                         0
#> 18                          0                         0
#> 19                 4830.28418               3812.992432
#> 20                36944.75781                    8857.5
#> 21                          0                         0
#> 22                9519.438477                   14020.5
#> 23                          0                         0
#> 24                99686.25781               74780.53125
#> 25                          0               5846.543945
#> 26                3561.703125                         0
#> 27                          0                         0
#> 28                          0                         0
#> 29                          0                         0
#> 30                11007.57129                         0
#> 31                          0               33603.23047
#> 32                          0                         0
#> 33                          0                         0
#> 34                          0                         0
#> 35                1421.937988               1476.534302
#> 36                          0                         0
#> 37                          0               3580.194824
#> 38                          0                         0
#> 39                25200.77539               7108.668457
#> 40                          0                         0
#> 41                          0                         0
#> 42                          0                         0
#> 43                          0                         0
#> 44                17750.41602                14532.0498
#> 45                          0                         0
#> 46                          0                         0
#> 47                      82638                87882.9375
#> 48                2303.118408               1779.584717
#> 49                4121.466797               14830.38672
#> 50                          0                         0
#> 51                          0                         0
#> 52                          0               3926.583252
#> 53                 3377.18457                         0
#> 54                8023.404297               6048.134277
#> 55                          0                         0
#> 56                4474.916992                         0
#> 57                          0                         0
#> 58                72336.41406                89119.6875
#> 59                       1609                    2572.5
#> 60                12886.75391               15426.81445
#> 61                24520.13086               20680.75391
#> 62                          0                   66939.5
#> 63                12947.87305               7417.813965
#> 64                          0                         0
#> 65                          0                         0
#> 66                          0                         0
#> 67                10507.45801                10812.1875
#> 68                          0                         0
#> 69                          0                         0
#> 70                12132.47266               18825.74805
#> 71                          0                         0
#> 72                21873.34375               10973.00195
#> 73                23456.17969               14206.29199
#> 74                1829.777588                      1150
#> 75                2526.335205               2549.337158
#> 76                          0                         0
#> 77                14639.82617               8804.548828
#> 78                          0                         0
#> 79                          0                         0
#> 80                          0                         0
#> 81                          0                         0
#> 82                          0                         0
#> 83                 473456.625               269212.5625
#> 84                12091.69141               16785.21094
#> 85                1195891.625                    735808
#> 86                18388.54102                11357.3252
#> 87                          0                         0
#> 88                25403.34766               21265.49219
#> 89                          0                         0
#> 90                          0                         0
#> 91                          0               7076.256836
#> 92                          0               8894.763672
#> 93                          0                         0
#> 94                          0                         0
#> 95                2751.529297                         0
#> 96                          0                         0
#> 97                17572.37695               18434.81641
#> 98                          0                         0
#> 99                          0                         0
#> 100                         0                         0
#> 101                         0               6639.998535
#> 102                         0               31541.27148
#> 103               6682.272949               7957.198242
#> 104                         0                         0
#> 105                         0                         0
#> 106               19777.51172                         0
#> 107                         0               980525.1875
#> 108               30345.14258               22121.35742
#> 109                         0                         0
#> 110                         0                9943.40332
#> 111                         0                         0
#> 112                         0                         0
#> 113               12573.10156               21483.02344
#> 114                         0                         0
#> 115                         0                         0
#> 116                         0                         0
#> 117                         0                         0
#> 118                         0                         0
#> 119                         0                         0
#> 120                         0                         0
#> 121                         0                17054.5625
#> 122               10218.96973               10753.60938
#> 123                         0                         0
#> 124                         0                         0
#> 125                         0                         0
#> 126                         0                         0
#> 127               15645.12891               16775.75977
#> 128                         0                         0
#> 129               1835.778809                         0
#> 130                         0                         0
#> 131                         0               30322.32227
#> 132                         0                         0
#> 133                         0                         0
#> 134               4345.437012                         0
#> 135               15388.73633               7414.142578
#> 136               28059.88867               26803.77539
#> 137                         0                         0
#> 138               2752.196533               4628.144043
#> 139                         0               46694.45313
#> 140               90278.24219               134217.9688
#> 141                         0                         0
#> 142                         0                         0
#> 143                         0               18272.53125
#> 144                         0               17780.45703
#> 145                         0                      4204
#> 146               44785.10938               32333.52539
#> 147                         0                         0
#> 148               7132.425293               8511.658203
#> 149                         0                         0
#> 150                         0                         0
#> 151                7490.97998               9138.015625
#> 152               26197.32422               17657.17969
#> 153                         0                         0
#> 154                         0                         0
#> 155                         0                         0
#> 156                58587.3125               56042.35938
#> 157                         0                         0
#> 158               10657.68652               10447.18652
#> 159                         0                         0
#> 160                         0                         0
#> 161                671987.375                445433.125
#> 162               7055.640625               4990.933105
#> 163               213102.4063               223615.7969
#> 164                         0                         0
#> 165                         0                         0
#> 166               51135.79688                         0
#> 167               3414.747559                4024.80957
#> 168                         0                         0
#> 169                         0                         0
#> 170                         0               6850.790039
#> 171                         0                         0
#> 172                         0                         0
#> 173                         0                         0
#> 174                         0                         0
#> 175               11882.75391               9963.504883
#> 176               17252.80469               10682.16504
#> 177                         0                         0
#> 178                         0                         0
#> 179                         0                         0
#> 180                         0                         0
#> 181                         0               1641.358276
#> 182                44786.0625               33744.38281
#> 183                         0                         0
#> 184                         0                         0
#> 185                         0                         0
#> 186                         0                         0
#> 187               3784.065918               7264.290039
#> 188                         0                         0
#> 189                         0                         0
#> 190               44163.13281                2041.03479
#> 191               10553.90234                         0
#> 192                         0                         0
#> 193                         0                         0
#> 194                         0                         0
#> 195                4056.02124                         0
#> 196                         0               4035.616455
#> 197                         0                         0
#> 198                         0                         0
#> 199               33365.37109               21509.26172
#> 200               7357.009277               14386.22266
#> 201                         0                         0
#> 202               4857.388672               2908.415039
#> 203                         0                         0
#> 204               4477.907715               3899.572754
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#>     221012_DGM_Blank1_1_3_392 221012_DGM_MB1588_3_1_395
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#>     221012_DGM_MB1589_4_1_398 221012_DGM_MB1589_4_2_399
#> 1                 1540.176514               1379.541016
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#>     221012_DGM_MB1589_4_3_400 221012_DGM_MB1590_5_1_401
#> 1                 1349.258789               1736.740112
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#>     221012_DGM_Blank2_1_1_404 221012_DGM_Blank2_1_2_405
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#>     221012_DGM_Blank2_1_3_406 221012_DGM_MB1591_6_1_407
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#>     221012_DGM_MB1591_6_2_408 221012_DGM_MB1591_6_3_409
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#>     221012_DGM_MB1594_9_3_418 221012_DGM_Blank3_1_1_419
#> 1                 1377.621826               1256.643433
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#>     221012_DGM_Blank3_1_2_420 221012_DGM_Blank3_1_3_421
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#>     221012_DGM_MB1599_13_2_432 221012_DGM_MB1599_13_3_433
#> 1                            0                966.0234375
#> 2                   13562.3877                32407.83789
#> 3                  4927.145996                5301.799316
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#>     221012_DGM_Blank4_1_1_434 221012_DGM_Blank4_1_2_435
#> 1                 1861.986206               1202.606323
#> 2                 15096.83398               24745.08398
#> 3                           0                     508.5
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