If you don’t want to use the massprocesser
for raw data processing, you can absolutely use other tools (mzMine or MS-DIAL). Then you can just use the functions from massdataset
convert results from them to mass_dataset
class.
mzMine feature table to mass_dataset
class
We can also directory convert feature table from mzMine to mass_dataset
class.
An example feature table from mzMine.
row ID | row m/z | row retention time | 10232_P4_RE4_01_476.mzXML Peak area | 10765_P4_RE9_01_482.mzXML Peak area | 10546_P4_RG11_01_515.mzXML Peak area | 11035_P4_RB4_01_431.mzXML Peak area | 11163_P4_RB11_01_439.mzXML Peak area | 13541_P4_RG3_01_506.mzXML Peak area | 10712_P4_RH3_01_521.mzXML Peak area | 10715_P4_RA4_01_415.mzXML Peak area | 11111_P4_RB1_01_428.mzXML Peak area | 14153_P4_RH8_01_526.mzXML Peak area | 18404_P3_RF6_01_370.mzXML Peak area | 16500_P2_RD8_01_209.mzXML Peak area | 13917_P4_RA10_01_423.mzXML Peak area | 16501_P2_RD9_01_210.mzXML Peak area | 14880_P3_RA3_01_290.mzXML Peak area | 15581_P2_RD4_01_203.mzXML Peak area | 29342_P5_RF3_01_620.mzXML Peak area | 15623_P2_RC3_01_187.mzXML Peak area | 12262_P1_RE5_01_94.mzXML Peak area | 27373_P2_RD5_01_204.mzXML Peak area | 31878_P1_RH3_01_131.mzXML Peak area | 14563_P1_RE10_01_99.mzXML Peak area |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | 108.51790 | 10.2450500 | 1389687.3 | 1401752.8480 | 1402784.636 | 1655499.2620 | 1426946.493 | 1405055.9660 | 1301424.669 | 1662174.681 | 1669773.721 | 1292471.387 | 1401058.637 | 1255984.4230 | 1790633.057 | 1239958.238 | 1384508.9720 | 1321642.0710 | 1342898.3700 | 1428609.6720 | 0.0000 | 1309347.2150 | 0.0000 | 0.0000 |
2 | 184.98560 | 10.2452886 | 824854.7 | 879329.1425 | 810711.735 | 918538.3715 | 904935.909 | 863844.4710 | 813936.417 | 959157.637 | 975521.439 | 819906.655 | 802451.828 | 805424.3155 | 999066.451 | 797460.926 | 859813.0540 | 821147.7515 | 764305.2440 | 859406.4050 | 319453.1235 | 812621.5885 | 321342.3140 | 343921.0690 |
3 | 99.51304 | 10.2443175 | 779963.5 | 809016.6085 | 784838.328 | 918355.9300 | 869348.549 | 825338.7765 | 757906.488 | 890287.086 | 945978.115 | 779467.920 | 784715.819 | 698338.0110 | 995229.289 | 690797.471 | 755029.1590 | 725875.2240 | 727123.4860 | 804957.7900 | 0.0000 | 729996.3135 | 38.4895 | 0.0000 |
4 | 176.97199 | 10.4564667 | 3371036.7 | 3594238.9280 | 3335427.676 | 4762133.1830 | 4446552.344 | 4146207.5600 | 3450606.135 | 4270036.005 | 4082635.767 | 3346233.572 | 3600719.191 | 2005356.8930 | 5118346.235 | 1864347.092 | 3200536.9310 | 2686899.6920 | 2419853.5010 | 2592535.6610 | 28303.9595 | 2038650.7540 | 83238.3495 | 83362.9450 |
6 | 186.95641 | 10.4707553 | 3649387.6 | 2918579.6220 | 3566568.107 | 3498499.8270 | 4051221.114 | 3776597.5020 | 3112944.981 | 4300303.555 | 3604041.890 | 3146833.394 | 2953320.137 | 2684677.9820 | 4608083.237 | 2684874.606 | 2989385.9440 | 2762750.3290 | 2746261.2350 | 2481040.2540 | 100953.5900 | 2617117.6550 | 430218.5365 | 368020.7355 |
7 | 108.51790 | 12.7904623 | 799957.0 | 761629.1865 | 746393.253 | 899613.6160 | 790027.581 | 766091.8005 | 671510.760 | 944502.539 | 971766.830 | 685098.196 | 849756.571 | 542205.9105 | 1032801.917 | 545116.523 | 638052.1745 | 597619.4125 | 794760.3465 | 720902.4030 | 0.0000 | 588069.0120 | 0.0000 | 0.0000 |
8 | 385.34662 | 8.7025212 | 381404.3 | 6020.1035 | 3911035.531 | 3824098.1500 | 1132826.624 | 1292241.2550 | 473024.037 | 382329.680 | 5004038.667 | 447072.791 | 993039.140 | 232988.1335 | 670940.829 | 1643522.567 | 189589.2720 | 368272.7385 | 1522168.9890 | 3761.5005 | 3138.2980 | 406.4040 | 1945.7660 | 1093.3310 |
11 | 204.96686 | 10.4736500 | 3034650.4 | 3095215.5970 | 2913787.388 | 3498463.5280 | 2065412.106 | 3052362.2980 | 2899885.748 | 3253480.456 | 2813586.168 | 2165733.182 | 3151294.446 | 1734535.7960 | 3801018.652 | 1835146.810 | 2629039.2080 | 2245447.8240 | 1867941.1940 | 1696709.7900 | 241538.4625 | 692056.1335 | 503664.3570 | 243778.7115 |
13 | 338.34191 | 7.3854864 | 303027.7 | 1006307.2360 | 999990.067 | 989577.2140 | 933082.105 | 1015312.4380 | 896753.114 | 1203514.041 | 1282705.642 | 1145951.757 | 944308.115 | 2276.4715 | 1495901.279 | 2283.024 | 1180343.8770 | 2166.8290 | 422690.5625 | 6598.3380 | 6388.0065 | 912.4290 | 2231.9690 | 2095.7065 |
16 | 413.37818 | 9.1966913 | 210327.6 | 479.1205 | 786950.833 | 26748.8650 | 139136.774 | 186177.9465 | 50304.317 | 53174.656 | 628098.439 | 92549.659 | 0.000 | 1465.6875 | 189928.009 | 118.002 | 18649.2475 | 1474.5875 | 327756.8435 | 1630.4785 | 3405.3670 | 2328.2380 | 117.6780 | 4244.3370 |
17 | 182.98522 | 10.8992432 | 2475759.3 | 2404859.6370 | 2097261.452 | 1926445.7900 | 1975307.181 | 1911980.2000 | 2000412.664 | 2078662.325 | 2282092.591 | 1125846.391 | 2219811.100 | 1716983.2250 | 2133813.440 | 1743594.472 | 1157099.5610 | 1820168.8180 | 1539026.4870 | 1287213.0250 | 201414.1055 | 1783111.6970 | 71438.3140 | 378266.7025 |
19 | 133.97465 | 10.2386129 | 337881.9 | 356574.0285 | 345000.317 | 366412.4590 | 356841.915 | 359269.9585 | 357298.280 | 381860.237 | 371393.549 | 346286.859 | 354765.566 | 318203.7765 | 376205.781 | 322735.553 | 335437.6750 | 335219.5500 | 356433.1045 | 339622.0840 | 87.0705 | 324784.6100 | 49.0280 | 72.8740 |
20 | 98.51249 | 10.2775263 | 477431.3 | 567034.7915 | 539719.467 | 660605.9185 | 611086.740 | 585832.5370 | 551825.500 | 726973.096 | 719105.168 | 470520.271 | 753253.574 | 804104.3385 | 708266.139 | 705101.297 | 554312.1600 | 698823.3445 | 585776.2505 | 491097.7935 | 0.0000 | 700518.6085 | 0.0000 | 0.0000 |
21 | 159.96892 | 10.8786371 | 2536098.9 | 2373284.0680 | 2052707.733 | 2282023.8930 | 2348547.121 | 1958789.6540 | 1957354.485 | 1392103.616 | 2521347.853 | 2015996.332 | 2424475.604 | 1081063.7040 | 2442871.263 | 928332.461 | 711932.2725 | 1216824.7770 | 1493565.8430 | 1478105.3220 | 26531.3235 | 1190544.6290 | 11216.9805 | 15382.3895 |
22 | 99.51303 | 12.7897175 | 364675.2 | 360762.0600 | 350452.278 | 441401.9600 | 411673.976 | 368512.6920 | 317427.356 | 429594.177 | 461436.189 | 343874.694 | 384480.580 | 260183.6600 | 487178.915 | 245550.917 | 295977.1505 | 283125.6330 | 373506.8825 | 345653.3585 | 0.0000 | 273542.2850 | 0.0000 | 0.0000 |
23 | 98.51249 | 11.1271017 | 2811707.6 | 2409694.1500 | 2810571.182 | 2678722.8960 | 1080832.956 | 842189.7105 | 2411242.115 | 3057559.873 | 3050088.436 | 2475310.321 | 2709779.242 | 826372.7355 | 3345877.774 | 685805.500 | 324162.3740 | 383597.2180 | 1310254.1130 | 1149616.3270 | 0.0000 | 834062.4165 | 0.0000 | 0.0000 |
24 | 447.21543 | 2.5947281 | 135417.8 | 164.6025 | 267.900 | 176.0155 | 0.000 | 565.5915 | 741.492 | 370.140 | 255.925 | 247.660 | 115.302 | 270.9930 | 106.020 | 454.279 | 526.8805 | 204.8480 | 453.5600 | 1035.0480 | 177.7845 | 207.0310 | 0.0000 | 0.0000 |
25 | 871.57373 | 8.3381961 | 1567446.1 | 1399.8105 | 0.000 | 20866.8830 | 3193476.540 | 1087.9305 | 0.000 | 1486.704 | 0.000 | 377.151 | 208.999 | 46.7725 | 22451.526 | 255.354 | 32466.3965 | 61.3795 | 0.0000 | 118.8725 | 15076.7875 | 49.5330 | 120.5640 | 0.0000 |
26 | 357.20582 | 3.0335262 | 136862.5 | 0.0000 | 666.610 | 0.0000 | 0.000 | 0.0000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.0000 | 0.000 | 0.000 | 8092.7955 | 0.0000 | 844.4815 | 0.0000 | 1022.8685 | 104.8575 | 0.0000 | 615.2790 |
29 | 393.20995 | 0.5518856 | 121932.3 | 176115.6000 | 8493.925 | 124530.8300 | 104427.173 | 12292.5340 | 6158.963 | 278391.628 | 179791.062 | 9735.081 | 10738.406 | 3722.4390 | 188255.017 | 3414.198 | 9248.9905 | 18936.5590 | 24746.5015 | 49611.9400 | 87366.9360 | 484193.4165 | 85908.7555 | 349196.5750 |
31 | 411.46452 | 9.0068700 | 137582.7 | 39.9600 | 0.000 | 203.8250 | 67.412 | 0.0000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.0000 | 45.135 | 0.000 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 0.0000 |
32 | 184.98559 | 12.7923212 | 293752.4 | 279865.5165 | 274058.393 | 304633.0195 | 314037.853 | 290866.0935 | 273975.148 | 326616.632 | 355877.351 | 264291.512 | 300207.093 | 237039.2250 | 341764.035 | 238545.271 | 248141.9795 | 241958.5585 | 294486.2310 | 269652.0685 | 6947.7850 | 238827.1015 | 83577.3550 | 5454.8470 |
33 | 615.44470 | 6.4225622 | 132136.5 | 1245505.2600 | 542554.946 | 1368812.3350 | 1403810.964 | 1111533.9980 | 1290913.407 | 1469172.077 | 1518376.365 | 1166968.540 | 1380307.257 | 0.0000 | 1399206.037 | 0.000 | 341.4515 | 0.0000 | 837021.2285 | 0.0000 | 0.0000 | 38.6550 | 0.0000 | 0.0000 |
34 | 435.36014 | 7.7489563 | 1247269.0 | 5240747.4210 | 2032023.113 | 3440603.1120 | 3548071.192 | 3043349.5800 | 1690926.606 | 6534732.539 | 3731569.384 | 4179282.688 | 0.000 | 751278.9935 | 5239632.762 | 2669582.139 | 2517724.2480 | 4464557.1850 | 240098.6915 | 4509217.5600 | 4317.4965 | 942459.1670 | 27287.7135 | 3718.7000 |
35 | 183.14917 | 1.5937167 | 309109.7 | 3374933.3530 | 618040.840 | 3889709.7480 | 3975855.755 | 563427.4185 | 369182.430 | 4248180.394 | 4052203.486 | 562000.563 | 0.000 | 41.5950 | 3315841.836 | 42.864 | 216.0570 | 50.7990 | 188935.4440 | 96.0400 | 81.2210 | 39.8360 | 65.9340 | 72.8640 |
36 | 199.98827 | 10.4552318 | 1032875.8 | 1052741.0510 | 934411.663 | 1364244.3160 | 1198619.018 | 1010374.8110 | 1070194.290 | 1122750.608 | 1240329.854 | 1052170.080 | 832657.392 | 496033.1395 | 979455.905 | 512230.071 | 786755.2620 | 629015.8010 | 793128.4455 | 575261.3235 | 20655.5365 | 505920.8165 | 70010.5250 | 49574.7835 |
37 | 659.46937 | 6.3133606 | 126106.9 | 1224379.3570 | 545108.120 | 1349786.2700 | 1399897.939 | 1092496.2670 | 1212709.718 | 1324502.266 | 1371245.299 | 1106027.508 | 248.360 | 331.2660 | 1338991.475 | 435.783 | 306.7460 | 1893.7900 | 875276.6465 | 1941.8170 | 149.8560 | 35178.0625 | 176.5525 | 686.8490 |
41 | 437.23568 | 0.7294127 | 251688.0 | 254337.6520 | 3076.227 | 209911.7130 | 273798.994 | 2233.6355 | 2620.829 | 0.000 | 243153.171 | 3149.220 | 15149.290 | 11930.1700 | 257056.893 | 14713.915 | 33252.3475 | 6387.7255 | 3711.4570 | 182004.6630 | 31916.6870 | 300966.0480 | 307247.9265 | 87625.0990 |
42 | 161.96989 | 10.2466242 | 166107.5 | 178005.3280 | 157328.800 | 191854.1110 | 180384.318 | 169002.0985 | 156984.945 | 194923.011 | 196609.408 | 152586.954 | 174015.041 | 159536.7670 | 201442.686 | 149753.025 | 169450.2010 | 161910.2545 | 155136.2035 | 170660.4625 | 11687.2405 | 157486.3565 | 13134.1855 | 14617.0605 |
43 | 205.13128 | 1.5854183 | 271715.7 | 1941118.8280 | 88382.410 | 2075290.7580 | 2067457.850 | 315575.7665 | 195645.760 | 2300091.398 | 1903253.730 | 327983.192 | 0.000 | 132.0750 | 2416404.630 | 64.080 | 266.2295 | 176.2385 | 80856.5185 | 0.0000 | 141.6120 | 90.9300 | 199.9160 | 297.5195 |
data("mzmine_table")
object =
convet_mzmine2mass_dataset(x = mzmine_table)
object
#> --------------------
#> massdataset version: 1.0.34
#> --------------------
#> 1.expression_data:[ 3443 x 22 data.frame]
#> 2.sample_info:[ 22 x 2 data.frame]
#> 22 samples:10232_P4_RE4_01_476.mzXML Peak area 10765_P4_RE9_01_482.mzXML Peak area 10546_P4_RG11_01_515.mzXML Peak area ... 31878_P1_RH3_01_131.mzXML Peak area 14563_P1_RE10_01_99.mzXML Peak area
#> 3.variable_info:[ 3443 x 3 data.frame]
#> 3443 variables:1 2 3 ... 12248 12382
#> 4.sample_info_note:[ 2 x 2 data.frame]
#> 5.variable_info_note:[ 3 x 2 data.frame]
#> 6.ms2_data:[ 0 variables x 0 MS2 spectra]
#> --------------------
#> Processing information
#> 1 processings in total
#> create_mass_dataset ----------
#> Package Function.used Time
#> 1 massdataset convet_mzmine2mass_dataset() 2024-09-25 21:02:13
MS-DIAL feature table to mass_dataset
class
We can also directory convert feature table from MS-DIAL to mass_dataset
class.
An example feature table from MS-DIAL.
V1 | V2 | V3 | V4 | V5 | V6 | V7 | V8 | V9 | V10 | V11 | V12 | V13 | V14 | V15 | V16 | V17 | V18 | V19 | V20 | V21 | V22 | V23 | V24 | V25 | V26 | V27 | V28 | V29 | V30 | V31 | V32 | V33 | V34 | V35 | V36 | V37 | V38 | V39 | V40 | V41 | V42 | V43 | V44 | V45 | V46 | V47 | V48 | V49 | V50 | V51 | V52 | V53 | V54 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Class | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | NA | NA | |||||||||||||||||||||||||||||||
File type | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | Sample | NA | NA | |||||||||||||||||||||||||||||||
Injection order | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | NA | NA | |||||||||||||||||||||||||||||||
Batch ID | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | Average | Stdev | |||||||||||||||||||||||||||||||
Alignment ID | Average Rt(min) | Average Mz | Metabolite name | Adduct type | Post curation result | Fill % | MS/MS assigned | Reference RT | Reference m/z | Formula | Ontology | INCHIKEY | SMILES | Annotation tag (VS1.0) | RT matched | m/z matched | MS/MS matched | Comment | Manually modified for quantification | Manually modified for annotation | Isotope tracking parent ID | Isotope tracking weight number | Total score | RT similarity | Dot product | Reverse dot product | Fragment presence % | S/N average | Spectrum reference file name | MS1 isotopic spectrum | MS/MS spectrum | W03.01 | W03.02 | W03.03 | W03.04 | W03.05 | W03.06 | W03.07 | W03.08 | W03.09 | W03.10 | W30.01 | W30.02 | W30.03 | W30.04 | W30.05 | W30.06 | W30.07 | W30.08 | W30.09 | W30.10 | 1 | 1 |
0 | 1.091 | 60.04458 | Unknown | [M+H]+ | 0.6 | False | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 15.17 | W30.08 | 60.04458:6394 61.04793:179 62.05129:0 | 72102 | 59455 | 61155 | 75126 | 70122 | 69224 | 71378 | 69357 | 76841 | 63669 | 71999 | 44361 | 71829 | 68214 | 46249 | 73209 | 39180 | 70302 | 47150 | 44413 | 63266.802734375 | 12079.2830605498 | |||
1 | 8.132 | 60.07921 | Unknown | [M+H]+ | found in higher mzs MsMs_115; found in higher mzs MsMs_3482 | 1 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 40.32 | W03.01 | 60.08072:10877 61.08407:315 62.08743:0 | 42.03227:122 43.01649:1202 43.03581:98 44.0484:592 60.08133:49 | 124220 | 117089 | 134748 | 117222 | 116787 | 129138 | 117582 | 124574 | 117542 | 112126 | 64263 | 136636 | 119736 | 125756 | 142278 | 130580 | 127754 | 129261 | 135510 | 129017 | 122590.935742188 | 15891.7745234752 | |
2 | 9.774 | 62.05778 | Unknown | [M+H]+ | found in higher mzs MsMs_2161 0.7 False null null null null null null 999 False False False False False null null null null null null null 44.14 W30.05 62.05778:1475 63.06113:48 64.06449:24 10943 9937 12202 10017 6119 11312 7882 8187 8962 5981 6566 10109 12496 10490 12740 9885 12126 9681 11821 10344 9890.04211425781 2066.62842477435 3 12.136 62.06028 Unknown [M+H]+ similar chromatogram in higher mz_1235; found in higher mzs MsMs_3358; similar chromatogram in higher mz_843; similar chromatogram in higher mz_4808; similar chromatogram in higher mz_816; similar chromatogram in higher mz_3546; similar chromatogram in higher mz_1618; similar chromatogram in higher mz_5524; similar chromatogram in higher mz_5372; similar chromatogram in higher mz_6394; similar chromatogram in higher mz_3976; similar chromatogram in higher mz_1177; similar chromatogram in higher mz_5805; similar chromatogram in higher mz_2245; similar chromatogram in higher mz_5657; similar chromatogram in higher mz_4859; similar chromatogram in higher mz_6427; similar chromatogram in higher mz_4707; similar chromatogram in higher mz_4631; found in higher mzs MsMs_4631; similar chromatogram in higher mz_6544; similar chromatogram in higher mz_1005; similar chromatogram in higher mz_3738; similar chromatogram in higher mz_3897; similar chromatogram in higher mz_5619; similar chromatogram in higher mz_5772; similar chromatogram in higher mz_5866; similar chromatogram in higher mz_6128; similar chromatogram in higher mz_6478; similar chromatogram in higher mz_6535; similar chromatogram in higher mz_6642; similar chromatogram in higher mz_6457; similar chromatogram in higher mz_5835; similar chromatogram in higher mz_5473; similar chromatogram in higher mz_5724; similar chromatogram in higher mz_6447; similar chromatogram in higher mz_4848; similar chromatogram in higher mz_6423; similar chromatogram in higher mz_4912; similar chromatogram in higher mz_6571; similar chromatogram in higher mz_6210 0.95 True null null null null null null 999 False False False False False null null null null null null null 140.8 W03.08 62.05892:5556 63.06227:409 64.06563:32 29.01328:21 18129 25006 24462 24663 31669 25478 23404 27956 21560 33020 327 9224 13759 10514 13640 9334 19107 19344 10181 14575 18767.5538040161 8479.76424251574 4 10.699 62.98056 Unknown [M+H]+ found in higher mzs MsMs_1114; similar chromatogram in higher mz_3268; similar chromatogram in higher mz_418; similar chromatogram in higher mz_3092; similar chromatogram in higher mz_747; similar chromatogram in higher mz_757; similar chromatogram in higher mz_960; similar chromatogram in higher mz_1627; similar chromatogram in higher mz_1708; similar chromatogram in higher mz_1923; similar chromatogram in higher mz_1962; similar chromatogram in higher mz_2195; similar chromatogram in higher mz_2235; similar chromatogram in higher mz_2479; similar chromatogram in higher mz_2642; similar chromatogram in higher mz_2664; similar chromatogram in higher mz_2829; similar chromatogram in higher mz_2901; similar chromatogram in higher mz_3070; similar chromatogram in higher mz_3106; similar chromatogram in higher mz_3200; similar chromatogram in higher mz_3283; similar chromatogram in higher mz_3394; similar chromatogram in higher mz_3485; similar chromatogram in higher mz_3633; similar chromatogram in higher mz_3648; similar chromatogram in higher mz_3664; similar chromatogram in higher mz_3843; similar chromatogram in higher mz_3862; similar chromatogram in higher mz_3980; similar chromatogram in higher mz_4084; similar chromatogram in higher mz_4103; similar chromatogram in higher mz_4208; similar chromatogram in higher mz_4333; similar chromatogram in higher mz_4346; similar chromatogram in higher mz_4440; similar chromatogram in higher mz_4499; similar chromatogram in higher mz_4564; similar chromatogram in higher mz_4580; similar chromatogram in higher mz_4731; similar chromatogram in higher mz_4737; similar chromatogram in higher mz_4820; similar chromatogram in higher mz_4877; similar chromatogram in higher mz_5018; similar chromatogram in higher mz_5033; similar chromatogram in higher mz_5049; similar chromatogram in higher mz_5159; similar chromatogram in higher mz_5172; similar chromatogram in higher mz_5187; similar chromatogram in higher mz_5290; similar chromatogram in higher mz_5312; similar chromatogram in higher mz_5430; similar chromatogram in higher mz_5550; similar chromatogram in higher mz_5563; similar chromatogram in higher mz_5714; similar chromatogram in higher mz_5731; similar chromatogram in higher mz_5738; similar chromatogram in higher mz_5830; similar chromatogram in higher mz_5939; similar chromatogram in higher mz_5958; similar chromatogram in higher mz_5974; similar chromatogram in higher mz_6042; similar chromatogram in higher mz_6062; similar chromatogram in higher mz_6153; similar chromatogram in higher mz_6177; similar chromatogram in higher mz_6219; similar chromatogram in higher mz_6265; similar chromatogram in higher mz_6433; similar chromatogram in higher mz_6462; similar chromatogram in higher mz_6542; found in higher mzs MsMs_2009; found in higher mzs MsMs_1142 | 0.95 | False | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 40.8 | W30.05 | 62.98056:3047 63.98391:60 64.98727:78 | 14753 | 16758 | 14582 | 18096 | 18003 | 15747 | 16758 | 20014 | 15702 | 16615 | 8753 | 21164 | 16493 | 18392 | 22598 | 21285 | 17265 | 16322 | 22414 | 18386 | 17504.9524414063 | 3159.11442535889 | ||
5 | 11.586 | 67.04201 | Unknown | [M+H]+ | found in higher mzs MsMs_81 0.7 False null null null null null null 999 False False False False False null null null null null null null 12.47 W03.07 67.04201:1395 68.04536:12236 69.04872:1395 16481 16328 16694 19801 16327 19707 17584 19727 18115 15118 10802 17516 16268 17623 16177 9946 14359 17952 18529 14878 16496.6124023438 2602.56082283677 6 9.4 68.04762 Unknown [M+H]+ similar chromatogram in higher mz_13; similar chromatogram in higher mz_15; similar chromatogram in higher mz_195; similar chromatogram in higher mz_200; similar chromatogram in higher mz_531; similar chromatogram in higher mz_2426; similar chromatogram in higher mz_2980; similar chromatogram in higher mz_3260; similar chromatogram in higher mz_4149; similar chromatogram in higher mz_4641; similar chromatogram in higher mz_4698; similar chromatogram in higher mz_5059; found in higher mzs MsMs_15; similar chromatogram in higher mz_2758; similar chromatogram in higher mz_2171; similar chromatogram in higher mz_3800 | 1 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 303.61 | W03.01 | 68.04974:22671 69.05309:964 70.05645:907946 | 39.0199:98 39.02165:265 41.02618:24 41.03876:73 67.04482:24 68.05009:312 | 141738 | 148617 | 193914 | 154214 | 150546 | 193661 | 174458 | 117452 | 175490 | 165887 | 62266 | 151925 | 155921 | 191708 | 134875 | 134780 | 163511 | 161250 | 130959 | 161493 | 153233.367578125 | 29923.7538447131 | |
7 | 11.581 | 68.0479 | Unknown | [M+H]+ | found in higher mzs MsMs_170; found in higher mzs MsMs_81; found in higher mzs MsMs_165; found in higher mzs MsMs_759; found in higher mzs MsMs_1497 1 True null null null null null null 999 False False False False False null null null null null null null 141.37 W03.02 68.04971:11094 69.05306:996 70.05642:3412 39.01896:24 39.0251:24 158573 171982 165931 185563 169561 187873 185445 191220 185114 169136 118826 165136 163369 179192 175428 170813 152302 178475 184666 164198 171140.071875 16286.4581889059 8 11.413 68.04813 Unknown [M+H]+ 0.95 True null null null null null null 999 False False False False False null null null null null null null 127.7 W03.01 68.04986:10332 69.05321:3733 70.05657:4777 37.00759:49 39.01991:49 39.02166:386 41.03428:49 41.03697:98 42.03136:49 68.0478:354 70527 62101 75703 78202 59119 69889 70523 63844 74950 62300 32370 94345 65726 69321 80589 57664 69145 73333 65792 63155 67929.8420898437 11888.327618559 9 8.021 68.04961 Unknown [M+H]+ 0.85 False null null null null null null 999 False False False False False null null null null null null null 36.1 W03.07 68.04961:3885 69.05296:303 70.05632:129783 23357 28647 25536 23746 38907 36582 41196 34186 40954 42843 3391 37863 28630 43596 32768 30610 23877 39461 38216 29868 32211.7107177734 9505.57693995744 10 11.412 69.03178 Unknown [M+H]+ similar chromatogram in higher mz_64; similar chromatogram in higher mz_118; found in higher mzs MsMs_118; similar chromatogram in higher mz_55; similar chromatogram in higher mz_1180; similar chromatogram in higher mz_874; similar chromatogram in higher mz_2620; similar chromatogram in higher mz_3574; similar chromatogram in higher mz_5536; similar chromatogram in higher mz_4979 | 1 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 163.89 | W03.01 | 69.03352:27144 70.03687:1896 71.04023:150 | 37.0042:49 37.00847:122 38.01361:98 39.0217:2215 40.02434:24 41.03791:359 55.0018:21 | 181394 | 162288 | 187964 | 198937 | 156747 | 184717 | 175418 | 177185 | 187652 | 160180 | 79467 | 182179 | 172591 | 177537 | 203612 | 170405 | 183907 | 179515 | 191930 | 177527 | 174557.5484375 | 25313.3788454173 | |
11 | 1.823 | 69.0449 | Unknown | [M+H]+ | found in higher mzs MsMs_1324; found in higher mzs MsMs_1746 | 0.9 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 54.76 | W03.01 | 69.044:16134 70.04735:521 71.05071:491 | 39.02432:9 40.0199:12 41.02711:69 42.03503:1271 68.83579:15 69.04427:2828 | 201944 | 84881 | 123522 | 29659 | 4210 | 135264 | 233998 | 148146 | 150756 | 159698 | 193054 | 89712 | 108359 | 133002 | 115872 | 134186 | 104373 | 110038 | 98031 | 73906 | 121630.570849609 | 54166.6677449702 | |
12 | 1.388 | 69.04494 | Unknown | [M+H]+ | 0.95 | False | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 67.4 | W03.07 | 69.04494:27759 70.04829:396 71.05165:216 | 120898 | 53351 | 73423 | 49196 | 19089 | 64294 | 180890 | 73086 | 100174 | 97069 | 6230 | 43377 | 78592 | 62713 | 39003 | 45900 | 61256 | 59153 | 36233 | 41773 | 65285.0764648437 | 38399.8910356429 | |||
13 | 9.4 | 69.85059 | Unknown | [M+H]+ | similar chromatogram in higher mz_3138 | 1 | False | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 178.35 | W03.03 | 69.85059:5727 70.85394:509 71.8573:230 | 27686 | 30734 | 40419 | 31656 | 31407 | 39225 | 35460 | 22336 | 34851 | 32063 | 11683 | 29514 | 27906 | 34323 | 27401 | 25588 | 30083 | 30809 | 25159 | 32731 | 30051.6227539062 | 6228.7421165747 | ||
14 | 1.296 | 70.06375 | Unknown | [M+H]+ | similar chromatogram in higher mz_2573; found in higher mzs MsMs_2033; similar chromatogram in higher mz_2814; similar chromatogram in higher mz_2607; similar chromatogram in higher mz_2660; similar chromatogram in higher mz_742; similar chromatogram in higher mz_6385; similar chromatogram in higher mz_6377 1 False null null null null null null 999 False False False False False null null null null null null null 15.53 W30.06 70.06375:3660 71.0671:364 72.07046:504 11618 12362 13346 11896 10166 9137 10861 11055 14989 13980 16550 14752 11287 11936 14294 15846 12762 13411 12555 13664 12823.3122070312 1914.47066745522 15 9.4 70.06413 Unknown [M+H]+ found in higher mzs MsMs_200; found in higher mzs MsMs_1632; found in higher mzs MsMs_1528; found in higher mzs MsMs_1165; found in higher mzs MsMs_988; found in higher mzs MsMs_531; found in higher mzs MsMs_2758; similar chromatogram in higher mz_1440; found in higher mzs MsMs_1440; found in higher mzs MsMs_2171; found in higher mzs MsMs_3800 1 True null null null null null null 999 False False False False False null null null null null null null 4650.75 W03.01 70.06639:809461 71.06974:45346 72.0731:1387 28.01759:1961 29.01303:1754 30.03277:755 30.79006:21 31.98848:189 39.01813:49 39.02251:326 41.03784:905 42.03315:122 43.00542:73 43.05327:1107 44.04931:122 53.03677:122 58.83743:21 68.0489:1348 70.0631:9203 4897931 5194146 6821479 5449870 5347568 6640286 6071122 4011793 6012765 5535082 1996647 5035342 4776464 5816138 4647054 4423606 5172081 5291634 4306327 5632739 5154003.6125 1039523.42783772 16 16.023 70.065 Unknown [M+H]+ found in higher mzs MsMs_655; found in higher mzs MsMs_202; found in higher mzs MsMs_2583; found in higher mzs MsMs_1036; found in higher mzs MsMs_836; found in higher mzs MsMs_642; found in higher mzs MsMs_516; found in higher mzs MsMs_513; found in higher mzs MsMs_314; found in higher mzs MsMs_171 0.95 True null null null null null null 999 False False False False False null null null null null null null 141.32 W03.01 70.06517:24335 71.06852:757 72.07188:1610 52.87342:21 55.04017:24 70.06658:98 350034 226732 364269 340037 304235 327483 519223 210826 207122 458558 44666 308341 351644 486452 204388 217692 167879 407689 460974 177745 306799.518359375 123917.535287325 17 8.947 70.06603 Unknown [M+H]+ 0.65 False null null null null null null 999 False False False False False null null null null null null null 129.6 W30.04 70.06603:51650 71.06938:2856 72.07274:688 646621 683571 672213 365553 331017 721630 807467 778492 812305 682613 181100 876071 806924 898718 723818 552364 670727 850308 719843 428250 660480.19375 195068.946397968 18 9.689 70.06616 Unknown [M+H]+ found in higher mzs MsMs_203 | 1 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 276.65 | W03.01 | 70.06644:63607 71.06979:4366 72.07315:947 | 28.01834:73 29.01229:98 39.02691:24 68.04662:49 70.06314:933 | 1491928 | 1583940 | 1560250 | 1540114 | 1432975 | 1620120 | 1586224 | 1455605 | 1435632 | 1543896 | 697579 | 1329002 | 1069840 | 1521141 | 1580980 | 1492519 | 1771661 | 1353915 | 1567323 | 1645294 | 1463996.9125 | 230197.216478646 | |
19 | 8.396 | 70.06622 | Unknown | [M+H]+ | found in higher mzs MsMs_316; found in higher mzs MsMs_3420; found in higher mzs MsMs_515; found in higher mzs MsMs_304; found in higher mzs MsMs_4106 1 True null null null null null null 999 False False False False False null null null null null null null 384.79 W03.01 70.06532:83703 71.06867:4250 72.07203:862 28.01682:98 29.01527:73 41.0387:73 43.05415:98 54.03535:24 68.04884:98 70.06422:2202 2751747 1872075 2844237 909384 2489225 1493517 3426262 1222921 988135 2039099 699910 3622036 1431944 3577634 3026731 2922602 2606602 3565582 3195881 1514869 2310019.60625 979889.324418271 20 8.024 70.06625 Unknown [M+H]+ found in higher mzs MsMs_315; found in higher mzs MsMs_4105; found in higher mzs MsMs_3565; found in higher mzs MsMs_3419; found in higher mzs MsMs_1379; found in higher mzs MsMs_175 0.95 True null null null null null null 999 False False False False False null null null null null null null 506.38 W03.01 70.06523:66913 71.06858:4002 72.07194:816 28.01908:73 29.0138:73 37.00843:24 42.03317:73 43.05237:73 53.03884:24 70.06432:1172 891878 1195393 983816 930249 1020217 1244685 1536690 1429955 1326104 1160256 78856 1425082 825525 1597865 1291927 1186820 939906 1374358 1318996 1077795 1141818.6015625 332986.732412463 21 8.012 71.95018 Unknown [M+H]+ 0.55 False null null null null null null 999 False False False False False null null null null null null null 14.67 W30.06 71.95018:4029 72.95353:30 73.95689:42 30818 18858 23915 38173 42467 25006 30958 57380 47453 19816 6893 23047 12582 48192 26714 71242 49989 19347 26880 28780 32425.4715087891 16063.6443169374 22 11.151 72.0431 Unknown [M+H]+ similar chromatogram in higher mz_71; similar chromatogram in higher mz_338; similar chromatogram in higher mz_2822; similar chromatogram in higher mz_3233; found in higher mzs MsMs_3233; found in higher mzs MsMs_3220; found in higher mzs MsMs_2474; similar chromatogram in higher mz_3794 | 1 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 34.63 | W03.01 | 72.04466:15073 73.04801:720 74.05137:4845 | 31.99407:21 42.03319:49 | 165904 | 155847 | 172681 | 181589 | 168892 | 168763 | 150521 | 163180 | 144680 | 162232 | 68413 | 159758 | 128588 | 185450 | 233718 | 252730 | 127447 | 149554 | 171043 | 175727 | 164335.84609375 | 37270.1763088648 | |
23 | 1.11 | 72.04314 | Unknown | [M+H]+ | found in higher mzs MsMs_3216; found in higher mzs MsMs_1182 | 0.65 | False | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 10.28 | W03.08 | 72.04314:8473 73.04649:262 74.04985:19938 | 79084 | 55881 | 78858 | 64073 | 91281 | 51208 | 80051 | 114948 | 86659 | 85331 | 77737 | 93140 | 89245 | 41356 | 75753 | 113698 | 53822 | 81580 | 105887 | 60205 | 78990.0166015625 | 20167.1100634731 | ||
24 | 1.495 | 72.04316 | Unknown | [M+H]+ | 0.6 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 12.06 | W03.04 | 72.04454:8891 73.04789:329 74.05125:21836 | 42.03044:24 42.03226:73 57.05113:24 | 57145 | 45413 | 105883 | 110510 | 97394 | 152306 | 94803 | 132595 | 124918 | 80864 | 126579 | 43127 | 49598 | 51500 | 73923 | 105590 | 49437 | 56678 | 84802 | 42584 | 84282.5228515625 | 34294.1060755127 | ||
25 | 9.079 | 72.08152 | Unknown | [M+H]+ | found in higher mzs MsMs_631 1 True null null null null null null 999 False False False False False null null null null null null null 42.07 W03.01 72.08153:19832 73.08488:1492 74.08824:1451 29.03797:24 39.02252:24 42.03225:710 44.05025:24 53.03883:49 56.04799:350 57.05748:598 169459 181917 216640 272145 164355 190177 159776 183882 171051 155322 41938 167148 139473 156747 208245 201476 178715 129783 195582 151173 171750.318945312 43717.9550124595 26 11.247 74.02146 Unknown [M+H]+ found in higher mzs MsMs_572; similar chromatogram in higher mz_1319; found in higher mzs MsMs_952; similar chromatogram in higher mz_590; found in higher mzs MsMs_590; similar chromatogram in higher mz_5374 | 0.9 | False | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 11.64 | W03.06 | 74.02146:12667 75.02481:11352 76.02817:679 | 85441 | 71069 | 93710 | 90744 | 85894 | 99659 | 90145 | 92046 | 76230 | 80353 | 2270 | 59981 | 46087 | 57120 | 69425 | 81103 | 60310 | 59165 | 83358 | 61906 | 72300.7423095703 | 22124.8569059998 | ||
27 | 1.522 | 74.05772 | Unknown | [M+H]+ | 0.95 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 17.05 | W03.01 | 74.06006:20844 75.06341:1609 76.06677:68 | 28.01762:73 29.01382:219 30.03358:699 31.04045:98 35.08842:21 41.02531:73 42.03411:1187 43.0156:73 44.04844:258 46.06038:24 46.06323:628 58.02903:190 74.05775:122 | 156634 | 258711 | 449689 | 419582 | 100188 | 449226 | 320717 | 141294 | 450554 | 299726 | 577020 | 260825 | 470213 | 271885 | 213161 | 225083 | 217252 | 249293 | 236667 | 208568 | 298814.537890625 | 128225.589697237 | ||
28 | 1.292 | 74.05773 | Unknown | [M+H]+ | 0.55 | False | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 18.77 | W30.03 | 74.05773:23433 75.06108:1106 76.06444:0 | 140324 | 129230 | 188224 | 78155 | 90657 | 109236 | 97117 | 95887 | 126462 | 118182 | 209728 | 97404 | 168671 | 114414 | 209285 | 137741 | 112013 | 145975 | 95501 | 130338 | 129727.340625 | 38273.4751808096 | |||
29 | 11.055 | 76.03835 | Unknown | [M+H]+ | 0.75 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 26.5 | W03.02 | 76.03944:1450 77.04279:741 78.04615:271 | 29.01226:157 30.03352:879 31.99005:73 | 10138 | 10013 | 9140 | 12541 | 8244 | 8537 | 8485 | 10808 | 9571 | 7335 | 1129 | 11616 | 9822 | 9559 | 12229 | 11449 | 10014 | 9038 | 12253 | 9173 | 9554.73967285156 | 2449.46658513728 | ||
30 | 1.244 | 77.03858 | Unknown | [M+H]+ | found in higher mzs MsMs_331; found in higher mzs MsMs_232; found in higher mzs MsMs_793; found in higher mzs MsMs_700 | 1 | False | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 26.53 | W03.04 | 77.03858:5014 78.04193:975 79.04529:4549 | 35379 | 22673 | 23741 | 33303 | 23575 | 34167 | 24469 | 18168 | 27723 | 27497 | 34158 | 30366 | 32158 | 20994 | 18622 | 17771 | 23005 | 23047 | 17257 | 25046 | 25655.9747070313 | 5904.46460003033 | ||
31 | 6.475 | 78.04411 | Unknown | [M+H]+ | found in higher mzs MsMs_249; similar chromatogram in higher mz_5324 0.7 False null null null null null null 999 False False False False False null null null null null null null 21.49 W03.06 78.04411:3229 79.04746:1361 80.05082:350 10843 8826 11041 11348 7997 16365 4884 1587 10020 4732 1058 12399 14790 12039 15204 12830 13636 12303 14136 10540 10328.9157714844 4327.81468397417 32 1.249 79.05121 Unknown [M+H]+ found in higher mzs MsMs_331; found in higher mzs MsMs_566; found in higher mzs MsMs_583; found in higher mzs MsMs_2150 0.5 False null null null null null null 999 False False False False False null null null null null null null 12.78 W03.06 79.05121:3246 80.05456:3113 81.05792:9190 23007 22147 26309 21513 21936 29584 31932 13746 24104 27566 19689 20902 21020 19249 18449 19556 22945 22490 14452 22778 22168.7768066406 4420.78312304694 33 0.876 79.05251 Unknown [M+H]+ found in higher mzs MsMs_2156; found in higher mzs MsMs_1404; found in higher mzs MsMs_2411; found in higher mzs MsMs_2223; found in higher mzs MsMs_958; found in higher mzs MsMs_1599; similar chromatogram in higher mz_601; found in higher mzs MsMs_1804; similar chromatogram in higher mz_736 | 0.85 | False | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 24.57 | W03.03 | 79.05251:8761 80.05586:6196 81.05922:154539 | 22603 | 24916 | 43933 | 28178 | 29612 | 40566 | 38288 | 19989 | 32678 | 35056 | 25564 | 18717 | 23179 | 19861 | 14734 | 12505 | 20292 | 23838 | 12623 | 17919 | 25252.4870117187 | 9050.29104264045 | ||
34 | 1.502 | 80.04709 | Unknown | [M+H]+ | found in higher mzs MsMs_241 0.5 True null null null null null null 999 False False False False False null null null null null null null 18.77 W03.06 80.04709:8302 81.05044:37760 82.0538:5554 27.02122:24 42.03402:24 53.03165:24 53.03574:200 78.02789:24 80.0481:1252 47774 36788 61703 100100 31202 112965 89751 38671 91981 54113 72168 49857 73580 36244 48679 51956 42168 66593 62099 23458 59592.583203125 24302.7037587157 35 6.485 80.04959 Unknown [M+H]+ found in higher mzs MsMs_249; found in higher mzs MsMs_146; similar chromatogram in higher mz_5192; similar chromatogram in higher mz_5079 0.9 True null null null null null null 999 False False False False False null null null null null null null 12.21 W03.01 80.04948:4995 81.05283:4992 82.05619:4003 53.01839:24 53.0378:73 80.04553:98 60530 41919 47298 45793 43601 71182 61565 61829 57759 22822 31735 57421 61176 58742 60118 67817 59299 67668 49818 54870 54148.1216796875 12250.4939892623 36 13.4 80.97187 Unknown [M+H]+ found in higher mzs MsMs_623 | 0.95 | False | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 24.01 | W30.09 | 80.97187:9407 81.97522:0 82.97858:221 | 106887 | 77255 | 74230 | 97915 | 88781 | 57018 | 67485 | 87236 | 107946 | 121047 | 9230 | 118694 | 53474 | 90190 | 105907 | 111621 | 80071 | 79307 | 146483 | 101831 | 89130.4934570312 | 29539.1721163162 | ||
37 | 3.103 | 81.04301 | Unknown | [M+H]+ | found in higher mzs MsMs_1113; found in higher mzs MsMs_1454 | 0.75 | False | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 14.82 | W03.03 | 81.04301:51239 82.04636:35902 83.04972:31328 | 245711 | 476853 | 560724 | 437794 | 791578 | 217783 | 515005 | 508318 | 625319 | 402330 | 486815 | 230758 | 616656 | 448238 | 268555 | 502391 | 415904 | 515542 | 441558 | 323603 | 451571.66796875 | 145171.971145535 | ||
38 | 9.712 | 81.04366 | Unknown | [M+H]+ | found in higher mzs MsMs_270 1 False null null null null null null 999 False False False False False null null null null null null null 7.08 W30.05 81.04366:10472 82.04701:6498 83.05037:2139 82180 139180 106074 94460 148091 180831 105700 182740 103462 126369 81818 80939 167492 97485 191691 175480 157196 126399 191328 108928 132392.279296875 39146.0692524197 39 1.287 81.04376 Unknown [M+H]+ similar chromatogram in higher mz_4776; similar chromatogram in higher mz_4954; similar chromatogram in higher mz_4550; found in higher mzs MsMs_4759; similar chromatogram in higher mz_6094; found in higher mzs MsMs_4923; found in higher mzs MsMs_2521; similar chromatogram in higher mz_4529; found in higher mzs MsMs_4529; found in higher mzs MsMs_1745; similar chromatogram in higher mz_1018; similar chromatogram in higher mz_6113; found in higher mzs MsMs_1521; found in higher mzs MsMs_2209; found in higher mzs MsMs_2341; found in higher mzs MsMs_2033; found in higher mzs MsMs_1956; found in higher mzs MsMs_2814; similar chromatogram in higher mz_2089; similar chromatogram in higher mz_2394; similar chromatogram in higher mz_2573; similar chromatogram in higher mz_2660; similar chromatogram in higher mz_2795; similar chromatogram in higher mz_2814; similar chromatogram in higher mz_4728; similar chromatogram in higher mz_4743; similar chromatogram in higher mz_4759; similar chromatogram in higher mz_4761; similar chromatogram in higher mz_4794; similar chromatogram in higher mz_4945; similar chromatogram in higher mz_5623; similar chromatogram in higher mz_6005; similar chromatogram in higher mz_6295; similar chromatogram in higher mz_6385; found in higher mzs MsMs_1698; found in higher mzs MsMs_2795; found in higher mzs MsMs_1778; found in higher mzs MsMs_1971; found in higher mzs MsMs_3312; found in higher mzs MsMs_2607; similar chromatogram in higher mz_6135; similar chromatogram in higher mz_5327; found in higher mzs MsMs_2240; found in higher mzs MsMs_3165; similar chromatogram in higher mz_4275; similar chromatogram in higher mz_2111; similar chromatogram in higher mz_4181; similar chromatogram in higher mz_6002 | 1 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 56.45 | W30.01 | 81.04391:27982 82.04726:4268 83.05062:3381 | 29.01297:49 37.99877:24 38.0005:161 39.02331:49 40.0171:3335 54.03323:428 81.04242:49 | 201173 | 226192 | 206665 | 201428 | 180315 | 164659 | 190191 | 203881 | 230852 | 226365 | 156483 | 243848 | 261186 | 206485 | 280042 | 292376 | 227984 | 208836 | 216214 | 226223 | 217569.9640625 | 34265.5933815573 | |
40 | 0.874 | 81.06825 | Unknown | [M+H]+ | found in higher mzs MsMs_2615; found in higher mzs MsMs_2156; found in higher mzs MsMs_1489; found in higher mzs MsMs_1404; similar chromatogram in higher mz_3347; found in higher mzs MsMs_2202; found in higher mzs MsMs_2411; found in higher mzs MsMs_2603; found in higher mzs MsMs_2182; found in higher mzs MsMs_2223; found in higher mzs MsMs_2788; found in higher mzs MsMs_2468; found in higher mzs MsMs_2809; similar chromatogram in higher mz_5119; found in higher mzs MsMs_1599; found in higher mzs MsMs_4796; found in higher mzs MsMs_2340; similar chromatogram in higher mz_1214; similar chromatogram in higher mz_3827; similar chromatogram in higher mz_3832; found in higher mzs MsMs_3677; found in higher mzs MsMs_1831; similar chromatogram in higher mz_2716; similar chromatogram in higher mz_5755; similar chromatogram in higher mz_1073; similar chromatogram in higher mz_4715; similar chromatogram in higher mz_3835; similar chromatogram in higher mz_1896; similar chromatogram in higher mz_2993; similar chromatogram in higher mz_2938; similar chromatogram in higher mz_1897; similar chromatogram in higher mz_5073; similar chromatogram in higher mz_3948; similar chromatogram in higher mz_3160; similar chromatogram in higher mz_2638; similar chromatogram in higher mz_4502; similar chromatogram in higher mz_4497; similar chromatogram in higher mz_3159; similar chromatogram in higher mz_6223; similar chromatogram in higher mz_3949; similar chromatogram in higher mz_4042; similar chromatogram in higher mz_1903; similar chromatogram in higher mz_5027; similar chromatogram in higher mz_3517; similar chromatogram in higher mz_5072; similar chromatogram in higher mz_3274; similar chromatogram in higher mz_3184; similar chromatogram in higher mz_5515; similar chromatogram in higher mz_6225; similar chromatogram in higher mz_2318; similar chromatogram in higher mz_4566; similar chromatogram in higher mz_4764; similar chromatogram in higher mz_6221; similar chromatogram in higher mz_2323; similar chromatogram in higher mz_3178; similar chromatogram in higher mz_5293; similar chromatogram in higher mz_3953; similar chromatogram in higher mz_4887; similar chromatogram in higher mz_2198; similar chromatogram in higher mz_2823; similar chromatogram in higher mz_4355; similar chromatogram in higher mz_4357; similar chromatogram in higher mz_6402; similar chromatogram in higher mz_4285; similar chromatogram in higher mz_3536; similar chromatogram in higher mz_1818; similar chromatogram in higher mz_6564; similar chromatogram in higher mz_811; similar chromatogram in higher mz_3191; similar chromatogram in higher mz_3328 0.95 True null null null null null null 999 False False False False False null null null null null null null 53.9 W03.04 81.07053:30377 82.07388:4167 83.07724:3958 28.01833:98 31.99086:24 38.00316:188 40.01805:4560 41.02795:49 53.01122:49 54.03331:700 81.04756:49 136198 144491 292405 128819 154240 261143 276349 97818 169661 174282 159327 87762 123985 120602 50454 57389 123555 120502 57866 107928 142238.908398437 67898.4593649895 41 11.584 83.05811 Unknown [M+H]+ found in higher mzs MsMs_170; found in higher mzs MsMs_1497; found in higher mzs MsMs_165 | 1 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 40.52 | W03.01 | 83.06063:23882 84.06398:2196 85.06734:1309 | 42.03316:2585 43.70182:21 83.05898:24 | 405479 | 364898 | 376771 | 377526 | 332098 | 370673 | 387048 | 409005 | 394663 | 352762 | 308577 | 381957 | 415044 | 389459 | 373774 | 367205 | 398131 | 390207 | 379175 | 341550 | 375800.1046875 | 26465.083775056 | |
42 | 2.474 | 83.0588 | Unknown | [M+H]+ | found in higher mzs MsMs_2208 0.6 False null null null null null null 999 False False False False False null null null null null null null 19.78 W30.05 83.0588:43887 84.06215:1873 85.06551:644 485716 398397 541415 162960 330419 517198 826186 514407 809281 431437 596040 467593 460871 266567 1103396 576708 790756 346316 549853 337744 525662.965625 220277.064203634 43 10.991 83.05886 Unknown [M+H]+ found in higher mzs MsMs_299; found in higher mzs MsMs_589; found in higher mzs MsMs_835 | 1 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 10.88 | W03.03 | 83.0581:8206 84.06145:581 85.06481:864 | 42.03218:5497 54.03019:49 54.03947:24 83.06153:49 | 73111 | 77403 | 88874 | 97629 | 79424 | 94653 | 90501 | 97624 | 125690 | 87636 | 42741 | 113178 | 64660 | 94912 | 120145 | 108099 | 93163 | 95565 | 110675 | 89738 | 92270.952734375 | 19212.4068778317 | |
44 | 12.193 | 83.05902 | Unknown | [M+H]+ | 0.7 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 13.41 | W03.10 | 83.06035:18869 84.0637:10814 85.06706:3614 | 42.02855:24 42.03309:4222 56.0437:24 | 228061 | 226721 | 133224 | 189963 | 233236 | 250131 | 344140 | 321431 | 302994 | 252366 | 19748 | 307215 | 313804 | 423197 | 559147 | 466750 | 193967 | 335135 | 517406 | 211637 | 291513.703515625 | 129194.217116536 | ||
45 | 8.67 | 84.0421 | Unknown | [M+H]+ | similar chromatogram in higher mz_1095; found in higher mzs MsMs_1095; similar chromatogram in higher mz_904; found in higher mzs MsMs_904; similar chromatogram in higher mz_750; found in higher mzs MsMs_750; similar chromatogram in higher mz_2508; similar chromatogram in higher mz_940; similar chromatogram in higher mz_1363; similar chromatogram in higher mz_2897; found in higher mzs MsMs_2897; found in higher mzs MsMs_442 1 True null null null null null null 999 False False False False False null null null null null null null 24.34 W03.08 84.04245:4742 85.0458:3564 86.04916:1533 27.02228:6 39.02199:33 41.03732:94 42.03353:447 43.03526:55 43.05274:53 53.01273:3 56.04951:9 20520 24524 21997 18156 29794 22657 28633 26084 22501 25825 6492 38623 21061 31032 28578 33731 28939 31194 30576 31139 26102.7930908203 6856.83464735485 46 12.206 84.04248 Unknown [M+H]+ found in higher mzs MsMs_452; found in higher mzs MsMs_307; found in higher mzs MsMs_3886; found in higher mzs MsMs_105; found in higher mzs MsMs_1384 | 1 | True | null | null | null | null | null | null | 999 | False | False | False | False | False | null | null | null | null | null | null | null | 215.7 | W03.02 | 84.0452:44332 85.04855:4622 86.05191:855 | 27.00958:24 29.01525:49 30.03349:24 41.03508:73 42.034:122 43.05321:73 56.04264:24 56.04684:98 66.03092:21 84.04484:49 | 282380 | 336170 | 285536 | 355917 | 365456 | 263255 | 374506 | 480192 | 287161 | 416396 | 24524 | 329591 | 242058 | 322418 | 397668 | 431040 | 354598 | 306617 | 401446 | 379258 | 331809.394628906 | 94316.6545169962 |
data("msdial_table")
object =
convert_msdial2mass_dataset(x = msdial_table)
object
#> --------------------
#> massdataset version: 1.0.34
#> --------------------
#> 1.expression_data:[ 3751 x 20 data.frame]
#> 2.sample_info:[ 20 x 5 data.frame]
#> 20 samples:W03.01 W03.02 W03.03 ... W30.09 W30.10
#> 3.variable_info:[ 3751 x 32 data.frame]
#> 3751 variables:0 1 2 ... 6716 6717
#> 4.sample_info_note:[ 5 x 2 data.frame]
#> 5.variable_info_note:[ 32 x 2 data.frame]
#> 6.ms2_data:[ 0 variables x 0 MS2 spectra]
#> --------------------
#> Processing information
#> 1 processings in total
#> create_mass_dataset ----------
#> Package Function.used Time
#> 1 massdataset convert_msdial2mass_dataset() 2024-09-25 21:02:14
Session information
sessionInfo()
#> R version 4.4.1 (2024-06-14)
#> Platform: aarch64-apple-darwin20
#> Running under: macOS 15.0
#>
#> Matrix products: default
#> BLAS: /Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/lib/libRblas.0.dylib
#> LAPACK: /Library/Frameworks/R.framework/Versions/4.4-arm64/Resources/lib/libRlapack.dylib; LAPACK version 3.12.0
#>
#> locale:
#> [1] en_US.UTF-8/en_US.UTF-8/en_US.UTF-8/C/en_US.UTF-8/en_US.UTF-8
#>
#> time zone: Asia/Singapore
#> tzcode source: internal
#>
#> attached base packages:
#> [1] stats graphics grDevices utils datasets methods base
#>
#> other attached packages:
#> [1] kableExtra_1.4.0 ggplot2_3.5.1 dplyr_1.1.4 magrittr_2.0.3
#> [5] masstools_1.0.13 massdataset_1.0.34
#>
#> loaded via a namespace (and not attached):
#> [1] bitops_1.0-8 pbapply_1.7-2
#> [3] remotes_2.5.0 rlang_1.1.4
#> [5] clue_0.3-65 GetoptLong_1.0.5
#> [7] matrixStats_1.3.0 compiler_4.4.1
#> [9] systemfonts_1.1.0 png_0.1-8
#> [11] vctrs_0.6.5 reshape2_1.4.4
#> [13] stringr_1.5.1 ProtGenerics_1.36.0
#> [15] pkgconfig_2.0.3 shape_1.4.6.1
#> [17] crayon_1.5.3 fastmap_1.2.0
#> [19] XVector_0.44.0 utf8_1.2.4
#> [21] rmarkdown_2.28 tzdb_0.4.0
#> [23] preprocessCore_1.66.0 UCSC.utils_1.0.0
#> [25] purrr_1.0.2 xfun_0.47
#> [27] MultiAssayExperiment_1.30.3 zlibbioc_1.50.0
#> [29] cachem_1.1.0 GenomeInfoDb_1.40.1
#> [31] jsonlite_1.8.8 highr_0.11
#> [33] DelayedArray_0.30.1 BiocParallel_1.38.0
#> [35] parallel_4.4.1 cluster_2.1.6
#> [37] R6_2.5.1 bslib_0.8.0
#> [39] stringi_1.8.4 RColorBrewer_1.1-3
#> [41] limma_3.60.4 GenomicRanges_1.56.1
#> [43] jquerylib_0.1.4 Rcpp_1.0.13
#> [45] bookdown_0.40 SummarizedExperiment_1.34.0
#> [47] iterators_1.0.14 knitr_1.48
#> [49] readr_2.1.5 IRanges_2.38.1
#> [51] Matrix_1.7-0 igraph_2.0.3
#> [53] tidyselect_1.2.1 rstudioapi_0.16.0
#> [55] abind_1.4-5 yaml_2.3.10
#> [57] affy_1.82.0 doParallel_1.0.17
#> [59] codetools_0.2-20 blogdown_1.19
#> [61] lattice_0.22-6 tibble_3.2.1
#> [63] plyr_1.8.9 withr_3.0.1
#> [65] Biobase_2.64.0 evaluate_0.24.0
#> [67] xml2_1.3.6 zip_2.3.1
#> [69] circlize_0.4.16 BiocManager_1.30.25
#> [71] affyio_1.74.0 pillar_1.9.0
#> [73] MatrixGenerics_1.16.0 foreach_1.5.2
#> [75] stats4_4.4.1 MSnbase_2.30.1
#> [77] MALDIquant_1.22.3 ncdf4_1.23
#> [79] generics_0.1.3 RCurl_1.98-1.16
#> [81] rprojroot_2.0.4 hms_1.1.3
#> [83] S4Vectors_0.42.1 munsell_0.5.1
#> [85] scales_1.3.0 glue_1.7.0
#> [87] lazyeval_0.2.2 tools_4.4.1
#> [89] mzID_1.42.0 QFeatures_1.14.2
#> [91] vsn_3.72.0 mzR_2.38.0
#> [93] openxlsx_4.2.7 XML_3.99-0.17
#> [95] grid_4.4.1 impute_1.78.0
#> [97] tidyr_1.3.1 MsCoreUtils_1.16.1
#> [99] colorspace_2.1-1 GenomeInfoDbData_1.2.12
#> [101] PSMatch_1.8.0 cli_3.6.3
#> [103] fansi_1.0.6 viridisLite_0.4.2
#> [105] S4Arrays_1.4.1 svglite_2.1.3
#> [107] ComplexHeatmap_2.20.0 AnnotationFilter_1.28.0
#> [109] pcaMethods_1.96.0 gtable_0.3.5
#> [111] sass_0.4.9 digest_0.6.37
#> [113] BiocGenerics_0.50.0 SparseArray_1.4.8
#> [115] rjson_0.2.22 htmltools_0.5.8.1
#> [117] lifecycle_1.0.4 httr_1.4.7
#> [119] here_1.0.1 statmod_1.5.0
#> [121] GlobalOptions_0.1.2 MASS_7.3-61