| Previous changeset 6:f0fe957df1cc (2025-06-12) |
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Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit aec90552d259748822d040248a9e1265759cc198 |
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modified:
isolib.R isolib.xml test-data/test8.msp |
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added:
test-data/test9.tsv |
| b |
| diff -r f0fe957df1cc -r 06f2d0d6d107 isolib.R --- a/isolib.R Thu Jun 12 09:17:20 2025 +0000 +++ b/isolib.R Tue Jul 01 09:28:32 2025 +0000 |
| [ |
| @@ -4,7 +4,8 @@ library(MetaboCoreUtils) library(readr) library(tidyselect) - +library(stringr) +library(dplyr) isotopes <- data.frame( element = character(), @@ -33,11 +34,23 @@ parse_args <- function() { args <- commandArgs(trailingOnly = TRUE) - compound_table <- read_tsv( + compound_table_full <- read_tsv( file = args[1], - col_types = "ccd", - col_select = all_of(c("name", "formula")) | any_of("rt") + col_types = cols( + name = col_character(), + formula = col_character(), + rt = col_double(), + .default = col_guess() + ) ) + + # Extract selected columns + compound_table <- compound_table_full[, intersect(c("name", "formula", "rt"), colnames(compound_table_full)), drop = FALSE] + + # Extract remaining columns + remaining_columns <- setdiff(colnames(compound_table_full), colnames(compound_table)) + remaining_data <- compound_table_full[, c("name", remaining_columns), drop = FALSE] + # Handle missing or empty rel_to argument rel_to_value <- if (length(args) >= 8 && args[8] != "") { if (args[8] == "none") 0 else as.numeric(args[8]) @@ -60,7 +73,8 @@ append_isotopes = args[5], out_format = args[6], outfile = args[7], - rel_to = rel_to_value + rel_to = rel_to_value, + remaining_data = remaining_data ) parsed } @@ -176,12 +190,23 @@ spectra } -write_to_msp <- function(spectra, file) { +join_remaining_data <- function(df, remaining_data) { + if (nrow(remaining_data) > 0) { + df <- df %>% + dplyr::mutate(base_name = stringr::str_trim(stringr::str_remove(name, "\\s*\\([^)]*\\)$"))) + df <- dplyr::left_join(df, remaining_data, by = c("base_name" = "name")) + df <- df %>% dplyr::select(-base_name) + } + df +} + +write_to_msp <- function(spectra, file, remaining_data) { + spectra <- join_remaining_data(spectra, remaining_data) sps <- Spectra::Spectra(dplyr::select(spectra, -isotopes)) Spectra::export(sps, MsBackendMsp::MsBackendMsp(), file = file) } -write_to_table <- function(spectra, file, append_isotopes) { +write_to_table <- function(spectra, file, append_isotopes, remaining_data) { entries <- spectra |> dplyr::rowwise() |> dplyr::mutate(peaks = paste(unlist(mz), collapse = ";")) |> @@ -208,6 +233,7 @@ dplyr::rename(formula = full_formula) |> dplyr::relocate(formula, .after = name) } + result <- join_remaining_data(result, remaining_data) readr::write_tsv(result, file = file) } @@ -222,9 +248,9 @@ ) if (args$out_format == "msp") { - write_to_msp(spectra, args$outfile) + write_to_msp(spectra, args$outfile, args$remaining_data) } else if (args$out_format == "tabular") { - write_to_table(spectra, args$outfile, args$append_isotopes) + write_to_table(spectra, args$outfile, args$append_isotopes, args$remaining_data) } } |
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| diff -r f0fe957df1cc -r 06f2d0d6d107 isolib.xml --- a/isolib.xml Thu Jun 12 09:17:20 2025 +0000 +++ b/isolib.xml Tue Jul 01 09:28:32 2025 +0000 |
| [ |
| @@ -1,4 +1,4 @@ -<tool id="isolib" name="isolib" version="2.6+galaxy2" profile="21.09"> +<tool id="isolib" name="isolib" version="2.6+galaxy3" profile="23.0" license="MIT"> <description>create an isotopic pattern library for given compounds and adducts based on enviPat</description> <creator> <person @@ -220,6 +220,22 @@ </conditional> <output name="isotope_library" file="test8.msp"/> </test> + <!-- Test 10: Positive ionization mode with custom adducts, tabular output --> + <test> + <param name="input_file" value="edge_case.tabular"/> + <conditional name="ionization"> + <param name="ionization" value="positive"/> + <param name="adducts" value="M+H"/> + </conditional> + <conditional name="formatting"> + <param name="out_format" value="tabular"/> + </conditional> + <conditional name="rel_to"> + <param name="value" value="0"/> + <param name="threshold" value="10"/> + </conditional> + <output name="isotope_library" file="test9.tsv" ftype="tabular"/> + </test> </tests> <help><![CDATA[ This tool computes isotopic patterns for given compounds and adduct forms. |
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| diff -r f0fe957df1cc -r 06f2d0d6d107 test-data/test8.msp --- a/test-data/test8.msp Thu Jun 12 09:17:20 2025 +0000 +++ b/test-data/test8.msp Tue Jul 01 09:28:32 2025 +0000 |
| [ |
| b'@@ -5,6 +5,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 170.021284986\n+group: QCmix+\n Num Peaks: 1\n 170.021285308091 100\n \n@@ -15,6 +16,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 123.080928096\n+group: QCmix+\n Num Peaks: 2\n 123.080928588091 100\n 125.077978478091 31.9957761351637\n@@ -26,6 +28,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 112.015805682\n+group: QCmix+\n Num Peaks: 1\n 112.015806004091 100\n \n@@ -36,6 +39,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 108.045532652\n+group: QCmix+\n Num Peaks: 1\n 108.045533094091 100\n \n@@ -46,6 +50,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 131.025131556\n+group: QCmix+\n Num Peaks: 1\n 131.025132008091 100\n \n@@ -57,6 +62,7 @@\n ionization_mode: positive\n precursor_mz: 264.079038272\n retention_time: 1.1\n+group: QCmix+\n Num Peaks: 1\n 264.079038714091 100\n \n@@ -68,6 +74,7 @@\n ionization_mode: positive\n precursor_mz: 261.03209571\n retention_time: 4.2\n+group: QCmix+\n Num Peaks: 3\n 261.032096102091 100\n 263.029145992091 63.9915522703273\n@@ -81,6 +88,7 @@\n ionization_mode: positive\n precursor_mz: 244.092796516\n retention_time: 0.8\n+group: QCmix+\n Num Peaks: 1\n 244.092796998091 100\n \n@@ -92,6 +100,7 @@\n ionization_mode: positive\n precursor_mz: 261.03209571\n retention_time: 3.9\n+group: QCmix+\n Num Peaks: 3\n 261.032096102091 100\n 263.029145992091 63.9915522703273\n@@ -104,6 +113,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 187.122974448\n+group: QCmix+\n Num Peaks: 2\n 187.122974920091 100\n 188.126329760091 12.9788739512787\n@@ -116,6 +126,7 @@\n ionization_mode: positive\n precursor_mz: 232.027419388\n retention_time: 0.5\n+group: QCmix+\n Num Peaks: 1\n 232.027419580091 100\n \n@@ -127,6 +138,7 @@\n ionization_mode: positive\n precursor_mz: 313.085268612\n retention_time: 2.3\n+group: QCmix+\n Num Peaks: 2\n 313.085268814091 100\n 314.088623654091 14.0604467805519\n@@ -138,6 +150,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 111.044055432\n+group: QCmix+\n Num Peaks: 1\n 111.044055884091 100\n \n@@ -148,6 +161,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 261.006349596\n+group: QCmix+\n Num Peaks: 1\n 261.006349778091 100\n \n@@ -159,6 +173,7 @@\n ionization_mode: positive\n precursor_mz: 214.029741494\n retention_time: 1.3\n+group: QCmix+\n Num Peaks: 1\n 214.029741546091 100\n \n@@ -170,6 +185,7 @@\n ionization_mode: positive\n precursor_mz: 274.980742702\n retention_time: 4.3\n+group: QCmix+\n Num Peaks: 1\n 274.980742474091 100\n \n@@ -180,6 +196,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 140.03421902\n+group: QCmix+\n Num Peaks: 1\n 140.034219482091 100\n \n@@ -191,6 +208,7 @@\n ionization_mode: positive\n precursor_mz: 182.1287881\n retention_time: 1.6\n+group: QCmix+\n Num Peaks: 1\n 182.128788582091 100\n \n@@ -202,6 +220,7 @@\n ionization_mode: positive\n precursor_mz: 158.969784094\n retention_time: 4.3\n+group: QCmix+\n Num Peaks: 1\n 158.969783866091 100\n \n@@ -212,6 +231,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 128.986846172\n+group: QCmix+\n Num Peaks: 3\n 128.986846684091 100\n 130.983896574091 63.9915522703273\n@@ -225,6 +245,7 @@\n ionization_mode: positive\n precursor_mz: 152.070604528\n retention_time: 1.5\n+group: QCmix+\n Num Peaks: 1\n 152.070604990091 100\n \n@@ -236,6 +257,7 @@\n ionization_mode: positive\n precursor_mz: 153.054620116\n retention_time: 6.8\n+group: QCmix+\n Num Peaks: 1\n 153.054620568091 100\n \n@@ -247,6 +269,7 @@\n ionization_mode: positive\n precursor_mz: 195.101570308\n retention_time: 6.8\n+group: QCmix+\n Num Peaks: 2\n 195.101570760091 100\n 196.104925600091 11.8973011220055\n@@ -258,6 +281,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 241.064139244\n+group: QCmix+\n Num Peaks: 2\n 241.064139446091 100\n 242.067494286091 10.8157282927322\n@@ -270,6 +294,7 @@\n ionization_mode: positive\n precursor_mz: 215.07027018\n retention_time: 7.2\n+group: QCmix+\n Num Peaks: 2\n 215.070270632091 100\n 216.073625472091 14.0604467805519\n@@ -282,6 +307,7 @@\n ionization_mode: positive\n precursor_mz: 150.12772548\n retention_t'..b',7 @@\n ionization_mode: positive\n precursor_mz: 312.116509164\n retention_time: 7.28\n+group: PM5+\n Num Peaks: 2\n 312.116509376091 100\n 313.119864216091 18.3867380976448\n@@ -1891,6 +2061,22 @@\n ionization_mode: positive\n precursor_mz: 436.945982428\n retention_time: 7.08\n+group: QCmix+\n+Num Peaks: 4\n+436.945982590091 100\n+437.949337430091 12.9788739512787\n+438.943032480091 63.9915522703273\n+440.940082370091 10.2372969049151\n+\n+NAME: Fipronil (M+H)\n+msLevel: MS1\n+PRECURSORTYPE: [M+H]+\n+FORMULA: C12H4N4O1Cl2F6S1\n+charge: 1\n+ionization_mode: positive\n+precursor_mz: 436.945982428\n+retention_time: 7.08\n+group: PM5+\n Num Peaks: 4\n 436.945982590091 100\n 437.949337430091 12.9788739512787\n@@ -1905,6 +2091,7 @@\n ionization_mode: positive\n precursor_mz: 683.030599724\n retention_time: 7.31\n+group: PM5+\n Num Peaks: 2\n 683.030599786091 100\n 684.033954626091 24.8761750732841\n@@ -1917,6 +2104,7 @@\n ionization_mode: positive\n precursor_mz: 364.073736536\n retention_time: 7.14\n+group: PM5+\n Num Peaks: 2\n 364.073736668091 100\n 365.077091508091 15.1420196098251\n@@ -1929,6 +2117,7 @@\n ionization_mode: positive\n precursor_mz: 353.108502592\n retention_time: 8.01\n+group: PM5+\n Num Peaks: 3\n 353.108502824091 100\n 354.111857664091 18.3867380976448\n@@ -1942,6 +2131,7 @@\n ionization_mode: positive\n precursor_mz: 299.084874688\n retention_time: 7.73\n+group: PM5+\n Num Peaks: 2\n 299.084874890091 100\n 300.088229730091 17.3051652683716\n@@ -1953,6 +2143,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 340.048548756\n+group: PM5+\n Num Peaks: 2\n 340.048548948091 100\n 341.051903788091 15.1420196098251\n@@ -1965,6 +2156,7 @@\n ionization_mode: positive\n precursor_mz: 272.153957292\n retention_time: 6.34\n+group: PM5+\n Num Peaks: 2\n 272.153957524091 100\n 273.157312364091 11.8973011220055\n@@ -1977,6 +2169,7 @@\n ionization_mode: positive\n precursor_mz: 215.096108068\n retention_time: 5.56\n+group: PM5+\n Num Peaks: 1\n 215.096108290091 100\n \n@@ -1988,6 +2181,7 @@\n ionization_mode: positive\n precursor_mz: 242.143392608\n retention_time: 6.31\n+group: PM5+\n Num Peaks: 2\n 242.143392840091 100\n 243.146747680091 10.8157282927322\n@@ -2000,6 +2194,7 @@\n ionization_mode: positive\n precursor_mz: 351.162456312\n retention_time: 7.69\n+group: PM5+\n Num Peaks: 2\n 351.162456494091 100\n 352.165811334091 20.5498837561912\n@@ -2011,6 +2206,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 344.03856446\n+group: PM5+\n Num Peaks: 4\n 344.038564732091 100\n 345.041919572091 15.1420196098251\n@@ -2025,6 +2221,7 @@\n ionization_mode: positive\n precursor_mz: 365.1448881\n retention_time: 8.08\n+group: PM5+\n Num Peaks: 3\n 365.144888332091 100\n 366.148243172091 20.5498837561912\n@@ -2038,6 +2235,7 @@\n ionization_mode: positive\n precursor_mz: 214.11209248\n retention_time: 4.97\n+group: PM5+\n Num Peaks: 1\n 214.112092712091 100\n \n@@ -2049,6 +2247,7 @@\n ionization_mode: positive\n precursor_mz: 386.98914898\n retention_time: 5.92\n+group: PM5+\n Num Peaks: 4\n 386.989149222091 100\n 387.992504062091 11.8973011220055\n@@ -2063,6 +2262,7 @@\n ionization_mode: positive\n precursor_mz: 242.143392608\n retention_time: 6.31\n+group: PM5+\n Num Peaks: 2\n 242.143392840091 100\n 243.146747680091 10.8157282927322\n@@ -2075,6 +2275,7 @@\n ionization_mode: positive\n precursor_mz: 202.043344224\n retention_time: 3.3\n+group: PM5+\n Num Peaks: 2\n 202.043344436091 100\n 203.046699276091 10.8157282927322\n@@ -2087,6 +2288,7 @@\n ionization_mode: positive\n precursor_mz: 253.030920968\n retention_time: 5.32\n+group: PM5+\n Num Peaks: 3\n 253.030921220091 100\n 254.034276060091 10.8157282927322\n@@ -2100,6 +2302,7 @@\n ionization_mode: positive\n precursor_mz: 292.02656386\n retention_time: 2.88\n+group: PM5+\n Num Peaks: 2\n 292.026564122091 100\n 294.023614012091 31.9957761351637\n@@ -2111,6 +2314,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 219.116174816\n+group: PM5+\n Num Peaks: 1\n 219.116175018091 100\n \n@@ -2121,6 +2325,7 @@\n charge: 1\n ionization_mode: positive\n precursor_mz: 190.043344224\n+group: PM5+\n Num Peaks: 1\n 190.043344436091 100\n \n' |
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| diff -r f0fe957df1cc -r 06f2d0d6d107 test-data/test9.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test9.tsv Tue Jul 01 09:28:32 2025 +0000 |
| [ |
| b'@@ -0,0 +1,428 @@\n+name\tadduct\tformula\tcharge\tionization_mode\tprecursor_mz\tmsLevel\trt\tmz\tisotopes\tgroup\n+Glyphosate (M+H)\t[M+H]+\tC3H8N1O5P1\t1\tpositive\t170.02128498599998\t1\tNA\t170.021285308091\t\tQCmix+\n+Chlormequat chloride (M+H)\t[M+H]+\tC5H13N1Cl1\t1\tpositive\t123.080928096\t1\tNA\t123.080928588091\t37Cl:0\tQCmix+\n+Chlormequat chloride (M+H)\t[M+H]+\tC5H13N1Cl1\t1\tpositive\t123.080928096\t1\tNA\t125.077978478091\t37Cl:1\tQCmix+\n+(Aminomethyl)phosphonic acid (M+H)\t[M+H]+\tC1H6N1O3P1\t1\tpositive\t112.01580568199999\t1\tNA\t112.015806004091\t\tQCmix+\n+alpha-Fluoro-beta-alanine (M+H)\t[M+H]+\tC3H6N1O2F1\t1\tpositive\t108.045532652\t1\tNA\t108.045533094091\t\tQCmix+\n+5-fluorouracil (M+H)\t[M+H]+\tC4H3N2O2F1\t1\tpositive\t131.025131556\t1\tNA\t131.025132008091\t\tQCmix+\n+Gemcitabine (M+H)\t[M+H]+\tC9H11N3O4F2\t1\tpositive\t264.079038272\t1\t1.1\t264.079038714091\t\tQCmix+\n+Cyclophosphamide (M+H)\t[M+H]+\tC7H15N2O2Cl2P1\t1\tpositive\t261.03209570999996\t1\t4.2\t261.032096102091\t37Cl:0\tQCmix+\n+Cyclophosphamide (M+H)\t[M+H]+\tC7H15N2O2Cl2P1\t1\tpositive\t261.03209570999996\t1\t4.2\t263.029145992091\t37Cl:1\tQCmix+\n+Cyclophosphamide (M+H)\t[M+H]+\tC7H15N2O2Cl2P1\t1\tpositive\t261.03209570999996\t1\t4.2\t265.026195882091\t37Cl:2\tQCmix+\n+Cytarabine (M+H)\t[M+H]+\tC9H13N3O5\t1\tpositive\t244.092796516\t1\t0.8\t244.092796998091\t\tQCmix+\n+Ifosfamide (M+H)\t[M+H]+\tC7H15N2O2Cl2P1\t1\tpositive\t261.03209570999996\t1\t3.9\t261.032096102091\t37Cl:0\tQCmix+\n+Ifosfamide (M+H)\t[M+H]+\tC7H15N2O2Cl2P1\t1\tpositive\t261.03209570999996\t1\t3.9\t263.029145992091\t37Cl:1\tQCmix+\n+Ifosfamide (M+H)\t[M+H]+\tC7H15N2O2Cl2P1\t1\tpositive\t261.03209570999996\t1\t3.9\t265.026195882091\t37Cl:2\tQCmix+\n+Paraquat dichloride (M+H)\t[M+H]+\tC12H14N2\t1\tpositive\t187.12297444799998\t1\tNA\t187.122974920091\t13C:0\tQCmix+\n+Paraquat dichloride (M+H)\t[M+H]+\tC12H14N2\t1\tpositive\t187.12297444799998\t1\tNA\t188.126329760091\t13C:1\tQCmix+\n+Acetaminophen sulfate (M+H)\t[M+H]+\tC8H9N1O5S1\t1\tpositive\t232.027419388\t1\t0.5\t232.027419580091\t\tQCmix+\n+Acetaminophen mercapturate (M+H)\t[M+H]+\tC13H16N2O5S1\t1\tpositive\t313.085268612\t1\t2.3\t313.085268814091\t13C:0\tQCmix+\n+Acetaminophen mercapturate (M+H)\t[M+H]+\tC13H16N2O5S1\t1\tpositive\t313.085268612\t1\t2.3\t314.088623654091\t13C:1\tQCmix+\n+Resorcinol (M+H)\t[M+H]+\tC6H6O2\t1\tpositive\t111.04405543200001\t1\tNA\t111.044055884091\t\tQCmix+\n+Caffeic acid 3-O-sulfate (M+H)\t[M+H]+\tC9H8O7S1\t1\tpositive\t261.006349596\t1\tNA\t261.006349778091\t\tQCmix+\n+Omethoate (M+H)\t[M+H]+\tC5H12N1O4P1S1\t1\tpositive\t214.02974149399998\t1\t1.3\t214.029741546091\t\tQCmix+\n+Malathion dicarboxylic Acid (M+H)\t[M+H]+\tC6H11O6P1S2\t1\tpositive\t274.980742702\t1\t4.3\t274.980742474091\t\tQCmix+\n+4-Nitrophenol (M+H)\t[M+H]+\tC6H5N1O3\t1\tpositive\t140.03421902\t1\tNA\t140.034219482091\t\tQCmix+\n+2-(diethylamino)-6-methylpyrimidin-4-ol (M+H)\t[M+H]+\tC9H15N3O1\t1\tpositive\t182.12878809999998\t1\t1.6\t182.128788582091\t\tQCmix+\n+O,O-Dimethyldithiophosphate (M+H)\t[M+H]+\tC2H7O2P1S2\t1\tpositive\t158.96978409399998\t1\t4.3\t158.969783866091\t\tQCmix+\n+1,3-Dichloro-2-propanol (M+H)\t[M+H]+\tC3H6O1Cl2\t1\tpositive\t128.98684617199999\t1\tNA\t128.986846684091\t37Cl:0\tQCmix+\n+1,3-Dichloro-2-propanol (M+H)\t[M+H]+\tC3H6O1Cl2\t1\tpositive\t128.98684617199999\t1\tNA\t130.983896574091\t37Cl:1\tQCmix+\n+1,3-Dichloro-2-propanol (M+H)\t[M+H]+\tC3H6O1Cl2\t1\tpositive\t128.98684617199999\t1\tNA\t132.980946464091\t37Cl:2\tQCmix+\n+Acetaminophen (M+H)\t[M+H]+\tC8H9N1O2\t1\tpositive\t152.070604528\t1\t1.5\t152.070604990091\t\tQCmix+\n+Methylparaben (M+H)\t[M+H]+\tC8H8O3\t1\tpositive\t153.054620116\t1\t6.8\t153.054620568091\t\tQCmix+\n+Butylparaben (M+H)\t[M+H]+\tC11H14O3\t1\tpositive\t195.101570308\t1\t6.8\t195.101570760091\t13C:0\tQCmix+\n+Butylparaben (M+H)\t[M+H]+\tC11H14O3\t1\tpositive\t195.101570308\t1\t6.8\t196.104925600091\t13C:1\tQCmix+\n+Bentazone (M+H)\t[M+H]+\tC10H12N2O3S1\t1\tpositive\t241.064139244\t1\tNA\t241.064139446091\t13C:0\tQCmix+\n+Bentazone (M+H)\t[M+H]+\tC10H12N2O3S1\t1\tpositive\t241.064139244\t1\tNA\t242.067494286091\t13C:1\tQCmix+\n+2,4-Dihydroxybenzophenone (M+H)\t[M+H]+\tC13H10O3\t1\tpositive\t215.07027018\t1\t7.2\t215.070270632091\t13C:0\tQCmix+\n+2,4-Dihydroxybenzophenone (M+H)\t[M+H]+\tC13H10O3\t1\tpositive\t215.07027018\t1\t7.2\t216.073625472091\t13C:1\tQCmix+\n+2,6-Dieth'..b'O2F4S1\t1\tpositive\t364.073736536\t1\t7.14\t364.073736668091\t13C:0\tPM5+\n+Flufenacet (M+H)\t[M+H]+\tC14H13N3O2F4S1\t1\tpositive\t364.073736536\t1\t7.14\t365.077091508091\t13C:1\tPM5+\n+Hexythiazox (M+H)\t[M+H]+\tC17H21N2O2Cl1S1\t1\tpositive\t353.108502592\t1\t8.01\t353.108502824091\t13C:0, 37Cl:0\tPM5+\n+Hexythiazox (M+H)\t[M+H]+\tC17H21N2O2Cl1S1\t1\tpositive\t353.108502592\t1\t8.01\t354.111857664091\t13C:1, 37Cl:0\tPM5+\n+Hexythiazox (M+H)\t[M+H]+\tC17H21N2O2Cl1S1\t1\tpositive\t353.108502592\t1\t8.01\t355.105552714091\t13C:0, 37Cl:1\tPM5+\n+Mefenacet (M+H)\t[M+H]+\tC16H14N2O2S1\t1\tpositive\t299.084874688\t1\t7.73\t299.084874890091\t13C:0\tPM5+\n+Mefenacet (M+H)\t[M+H]+\tC16H14N2O2S1\t1\tpositive\t299.084874688\t1\t7.73\t300.088229730091\t13C:1\tPM5+\n+Mesotrione (M+H)\t[M+H]+\tC14H13N1O7S1\t1\tpositive\t340.048548756\t1\tNA\t340.048548948091\t13C:0\tPM5+\n+Mesotrione (M+H)\t[M+H]+\tC14H13N1O7S1\t1\tpositive\t340.048548756\t1\tNA\t341.051903788091\t13C:1\tPM5+\n+Methoprotryne (M+H)\t[M+H]+\tC11H21N5O1S1\t1\tpositive\t272.153957292\t1\t6.34\t272.153957524091\t13C:0\tPM5+\n+Methoprotryne (M+H)\t[M+H]+\tC11H21N5O1S1\t1\tpositive\t272.153957292\t1\t6.34\t273.157312364091\t13C:1\tPM5+\n+Metribuzin (M+H)\t[M+H]+\tC8H14N4O1S1\t1\tpositive\t215.09610806799998\t1\t5.56\t215.096108290091\t\tPM5+\n+Prometryne (M+H)\t[M+H]+\tC10H19N5S1\t1\tpositive\t242.143392608\t1\t6.31\t242.143392840091\t13C:0\tPM5+\n+Prometryne (M+H)\t[M+H]+\tC10H19N5S1\t1\tpositive\t242.143392608\t1\t6.31\t243.146747680091\t13C:1\tPM5+\n+Propargite (M+H)\t[M+H]+\tC19H26O4S1\t1\tpositive\t351.16245631199996\t1\t7.69\t351.162456494091\t13C:0\tPM5+\n+Propargite (M+H)\t[M+H]+\tC19H26O4S1\t1\tpositive\t351.16245631199996\t1\t7.69\t352.165811334091\t13C:1\tPM5+\n+Prothioconazole (M+H)\t[M+H]+\tC14H15N3O1Cl2S1\t1\tpositive\t344.03856446\t1\tNA\t344.038564732091\t13C:0, 37Cl:0\tPM5+\n+Prothioconazole (M+H)\t[M+H]+\tC14H15N3O1Cl2S1\t1\tpositive\t344.03856446\t1\tNA\t345.041919572091\t13C:1, 37Cl:0\tPM5+\n+Prothioconazole (M+H)\t[M+H]+\tC14H15N3O1Cl2S1\t1\tpositive\t344.03856446\t1\tNA\t346.035614622091\t13C:0, 37Cl:1\tPM5+\n+Prothioconazole (M+H)\t[M+H]+\tC14H15N3O1Cl2S1\t1\tpositive\t344.03856446\t1\tNA\t348.032664512091\t13C:0, 37Cl:2\tPM5+\n+Pyridaben (M+H)\t[M+H]+\tC19H25N2O1Cl1S1\t1\tpositive\t365.1448881\t1\t8.08\t365.144888332091\t13C:0, 37Cl:0\tPM5+\n+Pyridaben (M+H)\t[M+H]+\tC19H25N2O1Cl1S1\t1\tpositive\t365.1448881\t1\t8.08\t366.148243172091\t13C:1, 37Cl:0\tPM5+\n+Pyridaben (M+H)\t[M+H]+\tC19H25N2O1Cl1S1\t1\tpositive\t365.1448881\t1\t8.08\t367.141938222091\t13C:0, 37Cl:1\tPM5+\n+Simetryn (M+H)\t[M+H]+\tC8H15N5S1\t1\tpositive\t214.11209248\t1\t4.97\t214.112092712091\t\tPM5+\n+Sulfentrazone (M+H)\t[M+H]+\tC11H10N4O3Cl2F2S1\t1\tpositive\t386.98914898\t1\t5.92\t386.989149222091\t13C:0, 37Cl:0\tPM5+\n+Sulfentrazone (M+H)\t[M+H]+\tC11H10N4O3Cl2F2S1\t1\tpositive\t386.98914898\t1\t5.92\t387.992504062091\t13C:1, 37Cl:0\tPM5+\n+Sulfentrazone (M+H)\t[M+H]+\tC11H10N4O3Cl2F2S1\t1\tpositive\t386.98914898\t1\t5.92\t388.986199112091\t13C:0, 37Cl:1\tPM5+\n+Sulfentrazone (M+H)\t[M+H]+\tC11H10N4O3Cl2F2S1\t1\tpositive\t386.98914898\t1\t5.92\t390.983249002091\t13C:0, 37Cl:2\tPM5+\n+Terbutryn (M+H)\t[M+H]+\tC10H19N5S1\t1\tpositive\t242.143392608\t1\t6.31\t242.143392840091\t13C:0\tPM5+\n+Terbutryn (M+H)\t[M+H]+\tC10H19N5S1\t1\tpositive\t242.143392608\t1\t6.31\t243.146747680091\t13C:1\tPM5+\n+Thiabendazole (M+H)\t[M+H]+\tC10H7N3S1\t1\tpositive\t202.04334422399998\t1\t3.3\t202.043344436091\t13C:0\tPM5+\n+Thiabendazole (M+H)\t[M+H]+\tC10H7N3S1\t1\tpositive\t202.04334422399998\t1\t3.3\t203.046699276091\t13C:1\tPM5+\n+Thiacloprid (M+H)\t[M+H]+\tC10H9N4Cl1S1\t1\tpositive\t253.03092096799998\t1\t5.32\t253.030921220091\t13C:0, 37Cl:0\tPM5+\n+Thiacloprid (M+H)\t[M+H]+\tC10H9N4Cl1S1\t1\tpositive\t253.03092096799998\t1\t5.32\t254.034276060091\t13C:1, 37Cl:0\tPM5+\n+Thiacloprid (M+H)\t[M+H]+\tC10H9N4Cl1S1\t1\tpositive\t253.03092096799998\t1\t5.32\t255.027971110091\t13C:0, 37Cl:1\tPM5+\n+Thiamethoxam (M+H)\t[M+H]+\tC8H10N5O3Cl1S1\t1\tpositive\t292.02656386\t1\t2.88\t292.026564122091\t37Cl:0\tPM5+\n+Thiamethoxam (M+H)\t[M+H]+\tC8H10N5O3Cl1S1\t1\tpositive\t292.02656386\t1\t2.88\t294.023614012091\t37Cl:1\tPM5+\n+Thiofanox (M+H)\t[M+H]+\tC9H18N2O2S1\t1\tpositive\t219.11617481599998\t1\tNA\t219.116175018091\t\tPM5+\n+Tricyclazole (M+H)\t[M+H]+\tC9H7N3S1\t1\tpositive\t190.04334422399998\t1\tNA\t190.043344436091\t\tPM5+\n' |