diff --git a/tools/camera/CAMERA_findAdducts.R b/tools/camera/CAMERA_findAdducts.R index 7db8ea742..3ef017297 100755 --- a/tools/camera/CAMERA_findAdducts.R +++ b/tools/camera/CAMERA_findAdducts.R @@ -33,14 +33,17 @@ convertNullString <- function(x) { return(x) } -# Function to convert string to numeric lists or NA -convertStringToNumeric <- function(x) { +# Function to convert string to numeric lists +convert_psg_list <- function(x) { + # Check if x is NULL or has zero length before further processing + if (is.null(x) || length(x) == 0) { + return(NULL) + } + # Force conversion to character x <- as.character(x) - if (x == "NA") { - return(NA) - } else if (grepl("^[0-9]+$", x)) { + if (grepl("^[0-9]+$", x)) { # If the string represents a single numeric value return(as.numeric(x)) } else { @@ -55,7 +58,7 @@ for (arg in names(args)) { } # Convert only the 'psg_list' element in args -args$psg_list <- convertStringToNumeric(args$psg_list) +args$psg_list <- convert_psg_list(args$psg_list) print("Argument types:") print(sapply(args, class)) diff --git a/tools/camera/CAMERA_groupFWHM.R b/tools/camera/CAMERA_groupFWHM.R index 5ca442666..4ca43e906 100755 --- a/tools/camera/CAMERA_groupFWHM.R +++ b/tools/camera/CAMERA_groupFWHM.R @@ -87,16 +87,11 @@ if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object call # Verification of a group step before doing the fillpeaks job. if (!hasFeatures(xdata)) stop("You must always do a group step after a retcor. Otherwise it won't work for the groupFWHM step") -# sample = NA # Automatic selection, particularly useful if you have no specific preference -# sample = 3 # Single file selection -# sample = c(1, 2, 5) # Manual selection -# sample = 1:length(xs@filepaths) # Select all samples - # Convert the xset object to xsAnnotate using CAMERA cat("Converting xset object to xsAnnotate...\n") xsa <- xsAnnotate(xset, sample = args$sample, nSlaves = as.numeric(args$nSlaves), polarity = args$polarity) -print(paste0("All samples in xset object:", paste(1:length(xset@filepaths), collapse = ", "))) +print(paste0("All samples in xset object:", paste(seq_along(xset@filepaths), collapse = ", "))) print(paste0("Selected samples:", paste(xsa@sample, collapse = ", "))) print(paste0("Run in parallel mode (0 = disabled):", paste(xsa@runParallel))) print(paste0("Polarity:", xsa@polarity)) diff --git a/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.RData b/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.RData index 1661ca92b..0db26f597 100644 Binary files a/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.RData and b/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.RData differ diff --git a/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.RData b/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.RData index dab00817d..fc4aed590 100644 Binary files a/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.RData and b/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.RData differ diff --git a/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.RData b/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.RData index 48a6d8088..722ea5360 100644 Binary files a/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.RData and b/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.RData differ diff --git a/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.findAdducts.RData b/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.findAdducts.RData deleted file mode 100644 index 8e668daa7..000000000 Binary files a/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.findAdducts.RData and /dev/null differ diff --git a/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.findAdducts.variableMetadata.tsv b/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.findAdducts.variableMetadata.tsv deleted file mode 100644 index fcdee4573..000000000 --- a/tools/camera/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.findAdducts.variableMetadata.tsv +++ /dev/null @@ -1,559 +0,0 @@ -name name_custom mz mzmin mzmax rt rtmin rtmax npeaks KO isotopes adduct pcgroup -M200T2927 M200.1000T2927.0754 200.100006103516 200.100006103516 200.100006103516 2927.0753901825 2925.9079491655 2928.24283119951 2 1 43 -M201T2531 M201.0465T2531.1252 201.046529396752 201.029215881161 201.063842912344 2531.12516042043 2531.08932212593 2531.16099871493 2 1 129 -M205T2785 M205.0000T2785.4174 205 205 205 2785.41742651204 2784.87633345166 2785.95851957242 2 1 9 -M206T2785 M205.9839T2785.4105 205.98390828422 205.981949731978 205.985866836462 2785.41047994888 2784.38647613272 2786.43448376505 2 1 [M+Cl]- 171.011 9 -M207T2713 M207.0807T2712.6530 207.080666733779 207.079243388168 207.082090079391 2712.65296577754 2712.41726475728 2712.8886667978 2 1 [M-H]- 208.087 [M-H-HCOOH]- 254.088 64 -M208T2641 M208.0750T2640.6626 208.074978432073 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336.023 9 -M317T3108 M317.1751T3107.8886 317.175138417075 317.152969745373 317.197307088776 3107.88861213879 3085.65740827442 3130.11981600315 2 1 223 -M318T2785 M318.0000T2785.4105 318 318 318 2785.41047994888 2784.38647613272 2786.43448376505 2 1 [10][M+1]- 9 -M321T3656 M321.1502T3656.1409 321.150163808505 321.150163808505 321.150163808505 3656.14094100736 3656.14094100736 3656.14094100736 1 1 81 -M322T3495 M322.1495T3495.3570 322.14953762643 322.100006103516 322.199069149345 3495.35699687312 3495.20975375158 3495.50423999465 2 1 50 -M322T2901 M322.2000T2900.7149 322.200012207031 322.200012207031 322.200012207031 2900.71491484232 2878.67289165748 2922.75693802716 2 0 161 -M322T3380 M322.1254T3379.7303 322.125361262645 322.125361262645 322.125361262645 3379.73033685792 3379.73033685792 3379.73033685792 1 1 27 -M323T3495 M323.1306T3495.3570 323.130604673526 323.101102983948 323.160106363104 3495.35699687312 3495.20975375158 3495.50423999465 2 1 [M-H]- 324.134 50 -M324T2787 M324.1000T2786.9776 324.100006103516 324.100006103516 324.100006103516 2786.97758270628 2785.95851957242 2787.99664584015 2 1 [M-H-CO]- 353.112 9 -M324T3269 M324.1632T3268.9697 324.163232182158 324.163232182158 324.163232182158 3268.96974769859 3268.96974769859 3268.96974769859 1 1 127 -M326T3414 M326.1988T3413.7252 326.198770333922 326.197528460813 326.200012207031 3413.72520051043 3412.9904501123 3414.45995090855 2 1 23 -M327T3494 M327.1014T3493.6399 327.101380584375 327.08278268427 327.200012207031 3493.63990385109 3414.45995090855 3493.95517957099 3 1 50 -M328T3617 M328.2000T3617.0643 328.200012207031 328.200012207031 328.200012207031 3617.06433196494 3616.09155695953 3618.03710697035 2 1 [11][M]- [M-H]- 329.207 19 -M329T3618 M329.2000T3617.8451 329.200012207031 329.200012207031 329.200012207031 3617.84508910044 3617.65307123052 3618.03710697035 2 1 [11][M+1]- 19 -M329T3491 M329.0991T3490.6515 329.099089768471 329.096966111913 329.10121342503 3490.65153742779 3490.46663296352 3490.83644189205 2 1 [M+Cl]- 294.132 [M-H]- 330.108 56 -M330T3491 M330.1304T3491.4309 330.130374210715 330.10544019593 330.155308225501 3491.43086928322 3490.46663296352 3492.39510560293 2 1 56 -M330T3618 M330.2000T3618.0371 330.200012207031 330.200012207031 330.200012207031 3618.03710697035 3618.03710697035 3618.03710697035 1 1 [11][M+2]- 19 -M331T3484 M331.1521T3484.2548 331.152056769903 331.121105500993 331.154061356911 3484.25477024315 3439.31760313155 3484.68667194978 3 1 [M-H]- 332.159 84 -M335T2783 M335.0155T2783.0689 335.015517262192 335.004927341595 335.026107182788 2783.06885659271 2781.7512370527 2784.38647613272 2 1 [M-H]- 336.023 9 -M336T2782 M336.0000T2781.7512 336 336 336 2781.7512370527 2781.7512370527 2781.7512370527 1 1 163 -M336T3185 M336.1735T3185.0476 336.173456836831 336.173456836831 336.173456836831 3185.04757558098 3185.04757558098 3185.04757558098 1 1 33 -M337T3431 M337.1516T3431.4744 337.151576904227 337.103141601423 337.200012207031 3431.47441373943 3428.51292662503 3434.43590085383 2 1 75 -M338T3020 M338.0969T3019.7258 338.096903224289 338.093800345062 338.100006103516 3019.72579092005 3018.34163163307 3021.10995020702 2 1 36 -M338T3659 M338.2000T3658.6239 338.200012207031 338.200012207031 338.200012207031 3658.62393718308 3657.65169281668 3659.59618154948 2 1 4 -M338T2786 M338.0947T2786.1965 338.094712345312 338.089418587108 338.100006103516 2786.19650166873 2785.95851957242 2786.43448376505 2 1 [M-H-CH2]- 353.112 9 -M339T3308 M339.1846T3307.8505 339.184632527794 339.172499248922 339.196765806667 3307.85052630979 3307.27083037394 3308.43022224563 2 1 2 -M339T3018 M339.1000T3018.3416 339.100006103516 339.100006103516 339.100006103516 3018.34163163307 3018.34163163307 3018.34163163307 1 1 196 -M339T3777 M339.1923T3776.6264 339.192295899534 339.192295899534 339.192295899534 3776.62638984744 3776.62638984744 3776.62638984744 1 0 74 -M343T2592 M343.0000T2592.1531 343 343 343 2592.1531125788 2592.10278493887 2592.20344021874 2 1 [M-H]- 344.012 37 -M343T2680 M343.0000T2679.7862 343 343 343 2679.78622566915 2679.6088223781 2679.96362896021 2 1 [12][M]- [M-H]- 344.012 6 -M343T2760 M343.1104T2759.5948 343.110449180027 343.100006103516 343.120892256538 2759.59483629387 2758.29746752256 2760.89220506517 2 1 76 -M344T2680 M344.0000T2679.7862 344 344 344 2679.78622566915 2679.6088223781 2679.96362896021 2 1 [12][M+1]- 6 -M344T3123 M344.1415T3122.9766 344.141484137807 344.140580502418 344.142387773196 3122.97663855902 3102.11354086908 3143.83973624896 2 1 61 -M344T3345 M344.2000T3344.8830 344.200012207031 344.200012207031 344.200012207031 3344.8830334256 3344.8830334256 3344.8830334256 1 0 171 -M345T2680 M345.0069T2679.7862 345.00693828048 345 345.01387656096 2679.78622566915 2679.6088223781 2679.96362896021 2 1 [12][M+2]- 6 -M345T3345 M345.1865T3344.8830 345.186521039045 345.186521039045 345.186521039045 3344.8830334256 3344.8830334256 3344.8830334256 1 0 [M-H-C6H8O6]- 522.219 5 -M346T3491 M346.1321T3490.6515 346.132148150755 346.109042910306 346.155253391205 3490.65153742779 3490.46663296352 3490.83644189205 2 1 [M+Cl+NH3]- 294.132 [M-H+NH3]- 330.108 56 -M347T3491 M347.1171T3490.6515 347.1170570641 347.116720154429 347.117393973771 3490.65153742779 3490.46663296352 3490.83644189205 2 1 56 -M348T3484 M348.1828T3484.2548 348.182780150972 348.126816105981 348.186375560497 3484.25477024315 3416.01696813226 3484.68667194978 3 1 [M-H+NH3]- 332.159 84 -M348T3282 M348.1741T3281.5990 348.17414855957 348.17414855957 348.17414855957 3281.59895229412 3281.59895229412 3281.59895229412 1 1 142 -M349T3416 M349.1148T3416.0170 349.11477297404 349.11477297404 349.11477297404 3416.01696813226 3416.01696813226 3416.01696813226 1 1 23 -M350T3615 M350.1798T3614.9621 350.179833096414 350.179833096414 350.179833096414 3614.96211110371 3614.96211110371 3614.96211110371 1 1 [M-2H+Na]- 329.207 19 -M351T3489 M351.1050T3489.0966 351.105041876581 351.095746176414 351.114337576747 3489.096645854 3488.90266427616 3489.29062743184 2 1 56 -M352T2786 M352.1066T2786.1965 352.106604989186 352.106214288224 352.106995690149 2786.19650166873 2785.95851957242 2786.43448376505 2 1 [M-H]- 353.112 9 -M352T3485 M352.1518T3484.6867 352.151769091188 352.151769091188 352.151769091188 3484.68667194978 3484.68667194978 3484.68667194978 1 1 221 -M353T3484 M353.1304T3484.4707 353.130442112057 353.122835412691 353.138048811424 3484.47072109647 3484.25477024315 3484.68667194978 2 1 [M-2H+Na]- 332.159 84 -M354T3609 M354.2000T3609.2851 354.200012207031 354.200012207031 354.200012207031 3609.28510145693 3608.24627393874 3610.32392897513 2 1 [13][M]- [M-H]- 355.205 53 -M355T3610 M355.1896T3610.3239 355.189615871548 355.189615871548 355.189615871548 3610.32392897513 3610.32392897513 3610.32392897513 1 1 [13][M+1]- 53 -M356T3817 M356.2021T3817.3822 356.202061717819 356.200012207031 356.204111228606 3817.38216744896 3813.64902245783 3821.11531244009 2 1 52 -M357T3461 M357.1489T3461.4047 357.148859894413 357.100006103516 357.19771368531 3461.4047196661 3460.32027486922 3462.48916446299 2 1 214 -M357T3814 M357.2070T3813.6490 357.207036588719 357.207036588719 357.207036588719 3813.64902245783 3813.64902245783 3813.64902245783 1 1 108 -M359T3493 M359.0096T3493.0175 359.009626527753 359 359.019253055505 3493.01750472701 3492.39510560293 3493.63990385109 2 1 50 -M359T3702 M359.2000T3701.8113 359.200012207031 359.200012207031 359.200012207031 3701.8112974762 3701.19420813465 3702.42838681775 2 1 [M+Cl]- 324.226 [M-H]- 360.204 17 -M360T2683 M360.0308T2682.9163 360.030815189728 360.030016626681 360.031613752774 2682.9162623952 2682.73294391202 2683.09958087838 2 1 [M-H+NH3]- 344.012 [M-H-C4H8]- 417.098 6 -M361T2683 M361.0610T2682.9163 361.061011796767 361.052500040906 361.069523552628 2682.9162623952 2682.73294391202 2683.09958087838 2 1 [14][M]- 6 -M361T3156 M361.1422T3156.3863 361.142220661893 361.138323641777 361.146117682008 3156.38632194176 3155.11530878889 3157.65733509463 2 1 10 -M362T2681 M362.0674T2681.3512 362.067405620347 362.051261944567 362.083549296127 2681.35123994866 2681.17090764359 2681.53157225373 2 1 [14][M+1]- 6 -M362T3156 M362.1274T3156.3863 362.127409519855 362.118173576422 362.136645463289 3156.38632194176 3155.11530878889 3157.65733509463 2 1 10 -M363T3251 M363.1718T3250.8518 363.171809792019 363.158472319403 363.185147264635 3250.85181079767 3250.04941740442 3251.65420419092 2 1 20 -M363T3475 M363.1277T3474.9230 363.127709419335 363.127709419335 363.127709419335 3474.92303717278 3474.92303717278 3474.92303717278 1 0 22 -M364T3717 M364.2089T3716.5484 364.208904294493 364.200012207031 364.217796381954 3716.54843281615 3716.28151120723 3716.81535442508 2 1 103 -M365T2592 M365.0000T2592.1531 365 365 365 2592.1531125788 2592.10278493887 2592.20344021874 2 1 [M-2H+Na]- 344.012 37 -M365T2681 M365.0000T2681.3512 365 365 365 2681.35123994866 2681.17090764359 2681.53157225373 2 1 [15][M]- [M-2H+Na]- 344.012 6 -M365T3379 M365.1709T3378.9969 365.170857843473 365.162967908859 365.178747778087 3378.99685275321 3378.26336864849 3379.73033685792 2 1 186 -M366T2681 M366.0000T2681.3512 366 366 366 2681.35123994866 2681.17090764359 2681.53157225373 2 1 [15][M+1]- 6 -M366T2786 M366.1000T2786.1965 366.100006103516 366.100006103516 366.100006103516 2786.19650166873 2785.95851957242 2786.43448376505 2 1 9 -M366T3841 M366.1736T3840.9611 366.173572460438 366.170583642172 366.176561278704 3840.9611487809 3838.72519120403 3843.19710635777 2 1 90 -M367T3514 M367.2000T3514.1200 367.200012207031 367.200012207031 367.200012207031 3514.12003826743 3514.0592571074 3514.18081942745 2 1 [16][M]- 1 -M368T3514 M368.2000T3514.1200 368.200012207031 368.200012207031 368.200012207031 3514.12003826743 3514.0592571074 3514.18081942745 2 1 [16][M+1]- 1 -M370T2680 M370.0770T2679.7862 370.076980775855 370.061013803973 370.092947747736 2679.78622566915 2679.6088223781 2679.96362896021 2 1 [M-H-HCOOH]- 417.098 6 -M371T3636 M371.1973T3635.5584 371.197321254921 371.19463030281 371.200012207031 3635.55838482433 3634.72912949076 3636.38764015789 2 1 93 -M372T3612 M372.1000T3612.4054 372.100006103516 372.100006103516 372.200012207031 3612.40544057728 3552.08195776999 3680.03678164896 4 1 205 -M375T3073 M375.0955T3073.0155 375.095469601533 375.095469601533 375.095469601533 3073.01547000442 3073.01547000442 3073.01547000442 1 0 140 -M375T2993 M375.2000T2992.5480 375.200012207031 375.200012207031 375.200012207031 2992.54804797862 2992.54804797862 2992.54804797862 1 0 [M-H-C6H10O5]- 538.267 26 -M376T3702 M376.2129T3701.8113 376.212889027827 376.211426946853 376.214351108801 3701.8112974762 3701.19420813465 3702.42838681775 2 1 [M+Cl+NH3]- 324.226 [M-H+NH3]- 360.204 17 -M376T3609 M376.1720T3608.7716 376.172035836785 376.172035836785 376.172035836785 3608.77161713205 3608.77161713205 3608.77161713205 1 1 [M-2H+Na]- 355.205 53 -M376T3450 M376.1983T3449.6773 376.198324212359 376.198324212359 376.198324212359 3449.67728305576 3449.67728305576 3449.67728305576 1 1 135 -M377T3069 M377.0337T3068.9394 377.033666419765 377.030301864544 377.037030974986 3068.9393856655 3068.01100697672 3069.86776435429 2 1 41 -M379T2786 M378.9544T2786.1965 378.954385492371 378.952977977682 378.955793007059 2786.19650166873 2785.95851957242 2786.43448376505 2 1 [2M-2H+K]- 171.011 9 -M379T3324 M379.1261T3324.3279 379.126142402971 379.124104525827 379.128180280114 3324.32793012691 3324.1921257508 3324.46373450302 2 1 67 -M380T3193 M380.1000T3192.8353 380.100006103516 380.100006103516 380.100006103516 3192.83532633878 3192.83532633878 3192.83532633878 1 0 189 -M380T3323 M380.2000T3322.9039 380.200012207031 380.200012207031 380.200012207031 3322.9038625466 3322.9038625466 3322.9038625466 1 0 67 -M381T2681 M381.0000T2680.5673 381 381 381 2680.5672683019 2679.96362896021 2681.17090764359 2 1 6 -M382T3782 M382.2000T3782.0450 382.200012207031 382.200012207031 382.200012207031 3782.04501394225 3777.78936873426 3786.30065915023 2 1 54 -M382T3252 M382.1089T3251.6542 382.108878723042 382.108878723042 382.108878723042 3251.65420419092 3251.65420419092 3251.65420419092 1 0 184 -M384T3977 M384.2357T3977.1444 384.235707930258 384.22877942729 384.242636433227 3977.14442345305 3974.40063475032 3979.88821215578 2 1 55 -M385T3167 M385.1189T3167.2448 385.118945494565 385.105195417101 385.132695572028 3167.24476642837 3166.10307000179 3168.38646285495 2 1 [17][M]- 8 -M385T3435 M385.2000T3434.5348 385.200012207031 385.200012207031 385.200012207031 3434.53476635308 3433.12636644164 3435.94316626452 2 1 [18][M]- 75 -M385T3658 M385.1294T3658.4126 385.129365969475 385.122835237477 385.135896701473 3658.41259083563 3645.59896875958 3671.22621291168 2 1 165 -M386T3167 M386.1266T3167.2448 386.126639617625 386.105918859601 386.147360375649 3167.24476642837 3166.10307000179 3168.38646285495 2 1 [17][M+1]- 8 -M386T3435 M386.1915T3434.5348 386.191486816886 386.190801622565 386.192172011208 3434.53476635308 3433.12636644164 3435.94316626452 2 1 [18][M+1]- 75 -M386T3659 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3662.70475856497 2 1 168 -M526T4040 M526.3000T4040.1357 526.299987792969 526.299987792969 526.299987792969 4040.13569585166 4040.13569585166 4040.13569585166 1 0 206 -M527T3168 M527.1145T3168.3865 527.114481787045 527.100036621094 527.200012207031 3168.38646285495 3166.10307000179 3217.54005329812 3 1 [48][M+1]- 8 -M527T4040 M527.3214T4040.1357 527.321383268378 527.321383268378 527.321383268378 4040.13569585166 4040.13569585166 4040.13569585166 1 0 206 -M527T3715 M527.3299T3714.7618 527.329923292544 527.329923292544 527.329923292544 3714.76181122758 3714.76181122758 3714.76181122758 1 1 [M+Cl+NH3]- 475.338 [M-H+NH3]- 511.315 103 -M528T3230 M528.1145T3229.6995 528.114547847733 528.107313190591 528.144904580008 3229.69949159164 3166.10307000179 3281.59895229412 6 1 [49][M]- [M-H]- 529.123 40 -M529T3230 M529.1256T3230.0000 529.125616915911 529.100036621094 529.140764342559 3229.99996377747 3229.39901940582 3280.01999839182 3 1 [49][M+1]- 40 -M529T3005 M529.2000T3005.2634 529.200012207031 529.200012207031 529.200012207031 3005.26336584355 3005.26336584355 3005.26336584355 1 0 [M-H]- 530.21 [M-H-H2O]- 548.233 29 -M529T3150 M529.3063T3149.9854 529.306335410212 529.306335410212 529.306335410212 3149.98538950777 3149.98538950777 3149.98538950777 1 0 107 -M529T3615 M529.3261T3614.9621 529.326064754872 529.326064754872 529.326064754872 3614.96211110371 3614.96211110371 3614.96211110371 1 1 19 -M530T3366 M530.1443T3366.2803 530.144273704406 530.100036621094 530.200012207031 3366.28026514204 3343.19806609847 3426.82998306552 4 1 172 -M531T3343 M531.2000T3343.2474 531.200012207031 531.200012207031 531.200012207031 3343.24737285742 3343.19806609847 3343.29667961637 2 1 5 -M532T3343 M532.1704T3343.2474 532.170390126068 532.151946809159 532.188833442977 3343.24737285742 3343.19806609847 3343.29667961637 2 1 5 -M532T3477 M532.2000T3476.7554 532.200012207031 532.200012207031 532.200012207031 3476.75541394986 3476.47991075789 3477.03091714182 2 1 [50][M]- 22 -M532T3709 M532.3449T3708.8086 532.344905814712 532.344905814712 532.344905814712 3708.80858292861 3708.80858292861 3708.80858292861 1 0 237 -M533T3477 M533.1947T3476.7554 533.194702312685 533.189392418339 533.200012207031 3476.75541394986 3476.47991075789 3477.03091714182 2 1 [50][M+1]- 22 -M533T3025 M533.1000T3024.5467 533.100036621094 533.100036621094 533.100036621094 3024.54668053316 3024.54668053316 3024.54668053316 1 1 [M-2H+Na]- 512.114 195 -M534T3577 M534.2000T3576.8809 534.200012207031 534.200012207031 534.200012207031 3576.88094480222 3576.44025120307 3577.32163840137 2 1 [51][M]- [M-H-CH4]- 551.224 21 -M534T3848 M534.3015T3848.0636 534.301503405449 534.299987792969 534.303019017929 3848.06359487881 3844.76277770286 3851.36441205476 2 1 125 -M535T3577 M535.2000T3576.8809 535.200012207031 535.200012207031 535.200012207031 3576.88094480222 3576.44025120307 3577.32163840137 2 1 [51][M+1]- 21 -M535T3507 M535.3406T3507.0570 535.340628104038 535.333080771554 535.348175436521 3507.05700971997 3504.80084219318 3509.31317724677 2 1 96 -M536T3701 M536.2000T3701.0637 536.200012207031 536.200012207031 536.200012207031 3701.06371916987 3699.69905152199 3702.42838681775 2 1 [52][M]- 17 -M537T3701 M537.2054T3701.0637 537.205447344144 537.200012207031 537.210882481257 3701.06371916987 3699.69905152199 3702.42838681775 2 1 [52][M+1]- 17 -M538T3702 M538.2045T3701.8113 538.204540302519 538.200012207031 538.209068398008 3701.8112974762 3701.19420813465 3702.42838681775 2 1 [52][M+2]- 17 -M538T3920 M538.1000T3919.5626 538.100036621094 538.100036621094 538.100036621094 3919.56258053503 3919.56258053503 3919.56258053503 1 0 231 -M538T4128 M538.3378T4128.0139 538.337791557181 538.301701231337 538.373881883025 4128.01386644698 4126.0510315192 4129.97670137476 2 1 145 -M541T3707 M541.0386T3707.2113 541.038623504149 541.038623504149 541.038623504149 3707.21129976613 3707.21129976613 3707.21129976613 1 0 153 -M542T3849 M542.1318T3848.8299 542.131769233345 542.130160311874 542.133378154815 3848.82986205876 3848.20702499022 3849.4526991273 2 1 203 -M542T3258 M542.2278T3257.7863 542.227791102756 542.227791102756 542.227791102756 3257.78633638876 3257.78633638876 3257.78633638876 1 0 150 -M544T3185 M544.2000T3185.1267 544.200012207031 544.200012207031 544.200012207031 3185.12665787251 3183.46750855035 3186.78580719467 2 1 [53][M]- 33 -M544T3407 M544.1000T3407.4567 544.100036621094 544.100036621094 544.100036621094 3407.45674223762 3397.18294561458 3417.73053886066 2 1 11 -M545T3185 M545.2000T3185.1267 545.200012207031 545.200012207031 545.200012207031 3185.12665787251 3183.46750855035 3186.78580719467 2 1 [53][M+1]- 33 -M546T3193 M546.1632T3192.8544 546.163182590194 546.154227519471 546.172137660917 3192.85440590165 3191.36939096048 3194.33942084282 2 1 [54][M]- 28 -M546T3006 M546.2052T3005.6228 546.205175776098 546.200012207031 546.210339345165 3005.62275611081 3004.3941851145 3006.85132710712 2 1 29 -M546T3656 M546.2000T3656.1409 546.200012207031 546.200012207031 546.200012207031 3656.14094100736 3656.14094100736 3656.14094100736 1 1 81 -M546T2910 M546.3348T2910.1568 546.334841005436 546.334841005436 546.334841005436 2910.15678745609 2910.15678745609 2910.15678745609 1 0 102 -M546T4129 M546.3455T4129.1810 546.345493617718 546.345493617718 546.345493617718 4129.1810315192 4129.1810315192 4129.1810315192 1 1 242 -M547T3656 M547.1764T3656.1409 547.176374730346 547.176374730346 547.176374730346 3656.14094100736 3656.14094100736 3656.14094100736 1 1 81 -M547T3193 M547.1614T3192.9507 547.161351969823 547.161351969823 547.161351969823 3192.95074489597 3192.95074489597 3192.95074489597 1 1 [54][M+1]- 28 -M547T3007 M547.2286T3006.8513 547.228552915017 547.228552915017 547.228552915017 3006.85132710712 3006.85132710712 3006.85132710712 1 0 [M-H]- 548.233 29 -M548T3172 M548.1000T3172.4140 548.100036621094 548.100036621094 548.100036621094 3172.4140156504 3172.4140156504 3172.4140156504 1 1 70 -M548T3998 M548.2000T3998.4113 548.200012207031 548.200012207031 548.200012207031 3998.41126293815 3998.41126293815 3998.41126293815 1 0 88 -M548T3492 M548.2328T3492.3951 548.232842262694 548.232842262694 548.232842262694 3492.39510560293 3492.39510560293 3492.39510560293 1 1 50 -M548T3760 M548.3943T3759.7353 548.394299050249 548.388573686435 548.400024414062 3759.73527952281 3755.56551603473 3763.90504301089 2 1 [M-H-H2O]- 567.41 94 -M549T3499 M549.0790T3498.5924 549.078966705392 549.078966705392 549.078966705392 3498.59244994662 3498.59244994662 3498.59244994662 1 1 154 -M549T4043 M549.3135T4042.7851 549.313469893362 549.308287614664 549.31865217206 4042.78505757148 4042.33745374972 4043.23266139325 2 1 [55][M]- 60 -M550T3577 M550.2122T3576.8809 550.21220623679 550.205913912971 550.218498560609 3576.88094480222 3576.44025120307 3577.32163840137 2 1 [56][M]- [M-H]- 551.224 21 -M550T3642 M550.2000T3642.4954 550.200012207031 550.200012207031 550.200012207031 3642.49544271031 3640.9485712862 3644.04231413442 2 1 [57][M]- 18 -M550T3229 M550.1000T3229.3990 550.100036621094 550.100036621094 550.100036621094 3229.39901940582 3229.39901940582 3229.39901940582 1 1 [M-2H+Na]- 529.123 40 -M550T4043 M550.3131T4043.2327 550.313091782261 550.313091782261 550.313091782261 4043.23266139325 4043.23266139325 4043.23266139325 1 0 [55][M+1]- 60 -M550T3500 M550.5000T3500.1407 550.5 550.5 550.5 3500.14070824034 3500.14070824034 3500.14070824034 1 1 154 -M551T3577 M551.2016T3576.8809 551.201607211645 551.200012207031 551.203202216258 3576.88094480222 3576.44025120307 3577.32163840137 2 1 [56][M+1]- 21 -M551T3642 M551.2028T3642.4954 551.202810920301 551.200012207031 551.205609633571 3642.49544271031 3640.9485712862 3644.04231413442 2 1 [57][M+1]- 18 -M551T3010 M551.1500T3010.2904 551.150024414062 551.100036621094 551.200012207031 3010.29039907667 3008.43888088644 3012.14191726689 2 1 63 -M551T3849 M551.3193T3848.8458 551.319294462176 551.312674780429 551.325914143922 3848.84580812699 3846.32720419921 3851.36441205476 2 1 [58][M]- 49 -M552T3345 M552.1000T3344.7926 552.100036621094 552.100036621094 552.100036621094 3344.79256392451 3344.79256392451 3344.79256392451 1 1 5 -M552T3642 M552.2000T3642.4703 552.200012207031 552.200012207031 552.200012207031 3642.47032260703 3642.47032260703 3642.47032260703 1 1 [57][M+2]- 18 -M552T3849 M552.3104T3848.8458 552.310371225569 552.299987792969 552.320754658169 3848.84580812699 3846.32720419921 3851.36441205476 2 1 [58][M+1]- 49 -M553T3348 M553.1758T3348.0205 553.17583364595 553.167485310445 553.184181981454 3348.02047686216 3347.98074870592 3348.06020501839 2 1 170 -M554T3327 M554.1960T3327.4656 554.196046698264 554.195191354309 554.196902042218 3327.46563545082 3327.3470932703 3327.58417763133 2 1 209 -M555T2977 M555.1099T2976.6403 555.109889350517 555.109889350517 555.109889350517 2976.64029578687 2976.64029578687 2976.64029578687 1 0 143 -M556T3431 M556.1944T3430.7260 556.194428235499 556.188844263967 556.200012207031 3430.72599241984 3430.04529284463 3431.40669199506 2 1 104 -M556T2905 M556.2815T2905.1585 556.281505752781 556.27669058021 556.286320925352 2905.15852125203 2904.88455458007 2905.432487924 2 1 101 -M556T3104 M556.2332T3103.6658 556.233243449371 556.233243449371 556.233243449371 3103.66581598998 3103.66581598998 3103.66581598998 1 1 128 -M557T3427 M557.1521T3426.9065 557.152118406944 557.100036621094 557.204200192794 3426.90649994786 3426.82998306552 3426.9830168302 2 1 144 -M557T3345 M557.1829T3344.8420 557.182894243736 557.127144351347 557.238644136125 3344.84202836368 3343.29667961637 3346.38737711099 2 1 [M+Cl]- 522.219 5 -M557T2910 M557.2145T2909.8482 557.214504534074 557.187240002561 557.241769065588 2909.84821410138 2908.58195457282 2911.11447362994 2 1 227 -M557T3783 M557.3304T3783.0894 557.330373556981 557.330373556981 557.330373556981 3783.08936124586 3783.08936124586 3783.08936124586 1 0 54 -M557T3494 M557.4035T3493.7975 557.403513614454 557.341612188849 557.465415040059 3493.79754171104 3493.63990385109 3493.95517957099 2 1 50 -M558T3250 M558.0812T3250.1198 558.081207938588 558.081207938588 558.081207938588 3250.11977971179 3250.11977971179 3250.11977971179 1 0 20 -M558T3522 M558.1950T3522.0263 558.194970747097 558.189929287162 558.200012207031 3522.02628372279 3522.00769822975 3522.04486921582 2 1 34 -M558T3700 M558.2046T3699.6991 558.204618329669 558.204618329669 558.204618329669 3699.69905152199 3699.69905152199 3699.69905152199 1 1 17 -M559T3523 M559.2153T3522.8235 559.215332477746 559.193220417872 559.237444537619 3522.8235394009 3522.04486921582 3523.60220958597 2 1 34 -M560T2902 M559.9563T2902.2833 559.956337391483 559.956337391483 559.956337391483 2902.28328147464 2902.28328147464 2902.28328147464 1 0 101 -M560T3635 M560.2000T3634.8676 560.200012207031 560.200012207031 560.200012207031 3634.86764535695 3634.86764535695 3634.86764535695 1 1 93 -M560T3084 M560.2351T3084.0738 560.23510933375 560.23510933375 560.23510933375 3084.0737790068 3084.0737790068 3084.0737790068 1 0 204 -M561T3633 M561.1818T3633.3451 561.181842320402 561.181842320402 561.181842320402 3633.34510956425 3633.34510956425 3633.34510956425 1 1 93 -M561T3921 M561.3711T3920.7111 561.371112381566 561.371112381566 561.371112381566 3920.71111722303 3920.71111722303 3920.71111722303 1 1 231 -M562T3503 M562.0000T3503.2450 562 562 562 3503.24500888021 3503.24500888021 3503.24500888021 1 1 222 -M562T3425 M562.2089T3425.3751 562.208915492158 562.200012207031 562.217818777285 3425.37505339094 3425.29580844172 3425.45429834016 2 1 241 -M563T3702 M562.9885T3702.4284 562.98845858115 562.98845858115 562.98845858115 3702.42838681775 3702.42838681775 3702.42838681775 1 0 17 -M563T4099 M563.3000T4099.1977 563.299987792969 563.299987792969 563.299987792969 4099.19767103061 4099.19767103061 4099.19767103061 1 1 193 -M563T3811 M563.3949T3811.0724 563.394900522912 563.390575488276 563.399225557547 3811.07236286716 3808.49570327649 3813.64902245783 2 1 [2M-H+Cl]2- 546.425 [M-H-H2O]- 582.407 83 -M564T3432 M564.2000T3432.2530 564.200012207031 564.200012207031 564.200012207031 3432.25301927404 3431.58235845987 3432.92368008821 2 1 75 -M564T3808 M564.3629T3808.4957 564.362944879041 564.362944879041 564.362944879041 3808.49570327649 3808.49570327649 3808.49570327649 1 0 [M+Cl]- 529.397 [M-H]- 565.373 [M-H-NH3]- 582.407 83 -M564T3735 M564.3785T3734.5266 564.378530145472 564.378530145472 564.378530145472 3734.52663568563 3734.52663568563 3734.52663568563 1 0 39 -M565T3025 M565.0749T3024.5467 565.074887045173 565.074887045173 565.074887045173 3024.54668053316 3024.54668053316 3024.54668053316 1 1 195 -M565T3433 M565.2326T3433.0091 565.232610701092 565.226626540425 565.238594861759 3433.00912965685 3431.58235845987 3434.43590085383 2 1 75 -M566T3562 M566.1934T3561.7916 566.193418835055 566.18682546308 566.200012207031 3561.79162136783 3561.54018074053 3562.04306199512 2 1 [M-2H+Na]- 545.224 [M-H-CH2]- 581.207 25 -M566T3760 M566.4000T3759.7353 566.400024414062 566.400024414062 566.400024414062 3759.73527952281 3755.56551603473 3763.90504301089 2 1 [M-H]- 567.41 94 -M567T3562 M567.1798T3561.5402 567.179778339397 567.179778339397 567.179778339397 3561.54018074053 3561.54018074053 3561.54018074053 1 1 25 -M567T3007 M567.1657T3006.8513 567.165655038552 567.165655038552 567.165655038552 3006.85132710712 3006.85132710712 3006.85132710712 1 0 [M-2H+K]- 530.21 29 -M567T3761 M567.3705T3760.5456 567.370536077072 567.357055684991 567.384016469153 3760.54556189512 3757.18608077935 3763.90504301089 2 1 94 -M568T3191 M568.2000T3190.5614 568.200012207031 568.200012207031 568.200012207031 3190.56136936445 3189.78930794276 3191.33343078614 2 1 [59][M]- 28 -M568T3604 M568.3000T3604.0980 568.299987792969 568.299987792969 568.299987792969 3604.09802500809 3604.09802500809 3604.09802500809 1 1 [60][M]- 86 -M568T3793 M568.4000T3793.3355 568.400024414062 568.400024414062 568.400024414062 3793.33552627847 3793.33552627847 3793.33552627847 1 1 212 -M568T2905 M568.3606T2905.4325 568.360557781825 568.360557781825 568.360557781825 2905.432487924 2905.432487924 2905.432487924 1 0 101 -M569T3191 M569.2000T3190.5614 569.200012207031 569.200012207031 569.200012207031 3190.56136936445 3189.78930794276 3191.33343078614 2 1 [59][M+1]- 28 -M569T3603 M569.3025T3602.5351 569.30253134151 569.30253134151 569.30253134151 3602.53510800804 3602.53510800804 3602.53510800804 1 1 [60][M+1]- 86 -M570T3188 M570.2000T3188.1905 570.200012207031 570.200012207031 570.200012207031 3188.19050318356 3185.04757558098 3191.33343078614 2 1 [59][M+2]- 28 -M570T3050 M570.1050T3050.1874 570.105000131191 570.100036621094 570.109963641289 3050.18738686476 3046.31993539145 3054.05483833808 2 1 [61][M]- [M-H]- 571.117 48 -M570T3495 M570.3838T3494.5825 570.383845504937 570.329145828009 570.438545181864 3494.58246666128 3493.95517957099 3495.20975375158 2 1 50 -M571T3050 M571.1037T3050.1874 571.103746193186 571.100036621094 571.107455765278 3050.18738686476 3046.31993539145 3054.05483833808 2 1 [61][M+1]- 48 -M571T3701 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