Create mass_dataset class from other tools

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: 1.0.25 
#> -------------------- 
#> 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() 2023-09-03 10:28:19

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: 1.0.25 
#> -------------------- 
#> 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() 2023-09-03 10:28:20

Session information

sessionInfo()
#> R version 4.3.0 (2023-04-21)
#> Platform: x86_64-apple-darwin20 (64-bit)
#> Running under: macOS Ventura 13.5.1
#> 
#> Matrix products: default
#> BLAS:   /Library/Frameworks/R.framework/Versions/4.3-x86_64/Resources/lib/libRblas.0.dylib 
#> LAPACK: /Library/Frameworks/R.framework/Versions/4.3-x86_64/Resources/lib/libRlapack.dylib;  LAPACK version 3.11.0
#> 
#> 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: America/Los_Angeles
#> tzcode source: internal
#> 
#> attached base packages:
#> [1] stats     graphics  grDevices utils     datasets  methods   base     
#> 
#> other attached packages:
#> [1] kableExtra_1.3.4   ggplot2_3.4.2      dplyr_1.1.2        magrittr_2.0.3    
#> [5] masstools_1.0.10   massdataset_1.0.25
#> 
#> loaded via a namespace (and not attached):
#>   [1] bitops_1.0-7                pbapply_1.7-0              
#>   [3] remotes_2.4.2               rlang_1.1.1                
#>   [5] clue_0.3-64                 GetoptLong_1.0.5           
#>   [7] matrixStats_1.0.0           compiler_4.3.0             
#>   [9] systemfonts_1.0.4           png_0.1-8                  
#>  [11] vctrs_0.6.2                 rvest_1.0.3                
#>  [13] stringr_1.5.0               ProtGenerics_1.32.0        
#>  [15] pkgconfig_2.0.3             shape_1.4.6                
#>  [17] crayon_1.5.2                fastmap_1.1.1              
#>  [19] XVector_0.40.0              utf8_1.2.3                 
#>  [21] rmarkdown_2.22              tzdb_0.4.0                 
#>  [23] preprocessCore_1.62.1       purrr_1.0.1                
#>  [25] xfun_0.39                   zlibbioc_1.46.0            
#>  [27] cachem_1.0.8                GenomeInfoDb_1.36.0        
#>  [29] jsonlite_1.8.5              highr_0.10                 
#>  [31] DelayedArray_0.26.3         BiocParallel_1.34.2        
#>  [33] parallel_4.3.0              cluster_2.1.4              
#>  [35] R6_2.5.1                    stringi_1.7.12             
#>  [37] bslib_0.5.0                 RColorBrewer_1.1-3         
#>  [39] limma_3.56.2                GenomicRanges_1.52.0       
#>  [41] jquerylib_0.1.4             Rcpp_1.0.10                
#>  [43] bookdown_0.34               SummarizedExperiment_1.30.2
#>  [45] iterators_1.0.14            knitr_1.43                 
#>  [47] readr_2.1.4                 IRanges_2.34.0             
#>  [49] Matrix_1.5-4                tidyselect_1.2.0           
#>  [51] rstudioapi_0.14             yaml_2.3.7                 
#>  [53] doParallel_1.0.17           codetools_0.2-19           
#>  [55] affy_1.78.0                 blogdown_1.18.1            
#>  [57] lattice_0.21-8              tibble_3.2.1               
#>  [59] plyr_1.8.8                  withr_2.5.0                
#>  [61] Biobase_2.60.0              evaluate_0.21              
#>  [63] xml2_1.3.4                  zip_2.3.0                  
#>  [65] circlize_0.4.15             pillar_1.9.0               
#>  [67] affyio_1.70.0               BiocManager_1.30.21        
#>  [69] MatrixGenerics_1.12.2       foreach_1.5.2              
#>  [71] stats4_4.3.0                MSnbase_2.26.0             
#>  [73] MALDIquant_1.22.1           ncdf4_1.21                 
#>  [75] generics_0.1.3              rprojroot_2.0.3            
#>  [77] RCurl_1.98-1.12             hms_1.1.3                  
#>  [79] S4Vectors_0.38.1            munsell_0.5.0              
#>  [81] scales_1.2.1                glue_1.6.2                 
#>  [83] tools_4.3.0                 mzID_1.38.0                
#>  [85] vsn_3.68.0                  mzR_2.34.0                 
#>  [87] webshot_0.5.5               openxlsx_4.2.5.2           
#>  [89] XML_3.99-0.14               grid_4.3.0                 
#>  [91] impute_1.74.1               tidyr_1.3.0                
#>  [93] MsCoreUtils_1.12.0          colorspace_2.1-0           
#>  [95] GenomeInfoDbData_1.2.10     cli_3.6.1                  
#>  [97] fansi_1.0.4                 viridisLite_0.4.2          
#>  [99] S4Arrays_1.0.4              svglite_2.1.1              
#> [101] ComplexHeatmap_2.16.0       pcaMethods_1.92.0          
#> [103] gtable_0.3.3                sass_0.4.6                 
#> [105] digest_0.6.31               BiocGenerics_0.46.0        
#> [107] rjson_0.2.21                htmltools_0.5.5            
#> [109] lifecycle_1.0.3             httr_1.4.6                 
#> [111] here_1.0.1                  GlobalOptions_0.1.2        
#> [113] Rdisop_1.60.0               MASS_7.3-58.4
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