Mercurial > repos > computational-metabolomics > mspurity_dimspredictpuritysingle
changeset 8:75b761fbacc0 draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
| author | computational-metabolomics |
|---|---|
| date | Wed, 12 Jun 2024 16:05:52 +0000 |
| parents | 2ce66d2f6a24 |
| children | 548fed2ef792 |
| files | README.rst averageFragSpectra.R combineAnnotations.R createDatabase.R createMSP.R dimsPredictPuritySingle.R filterFragSpectra.R flagRemove.R frag4feature.R macros.xml purityA.R purityX.R test-data/combineAnnotations_combined_annotations.sqlite test-data/combineAnnotations_combined_annotations.tsv test-data/purityX_output.RData test-data/purityX_output.Rdata test-data/purityX_output.tsv |
| diffstat | 16 files changed, 673 insertions(+), 604 deletions(-) [+] |
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--- a/README.rst Tue Feb 08 13:59:55 2022 +0000 +++ b/README.rst Wed Jun 12 16:05:52 2024 +0000 @@ -1,15 +1,15 @@ msPurity for Galaxy ======================== -|Build Status (Travis)| |Git| |Bioconda| |License| +|Git| |Bioconda| |License| -Version v1.16.2+galaxy1 +Version v1.16.2+galaxy2 ------------------------ - msPurity - bioconductor-mspurity v1.16.2 - Galaxy tools - - v1 + - v2 About ------ @@ -54,6 +54,13 @@ Changes ------------------------- +v1.16.2-galaxy2 + - Fix for purityX galaxy tool (https://github.com/computational-metabolomics/mspurity-galaxy/issues/53) + - Cleanup of xml based on updated lint requirements + - Fix combineAnnotation tests + - Cleanup of repository folders + - github actions temp update (lintr removed) + v1.16.2-galaxy1 - Fix for "scan" option for spectral matching - Add allfrag option for filterFragSpectra
--- a/averageFragSpectra.R Tue Feb 08 13:59:55 2022 +0000 +++ b/averageFragSpectra.R Wed Jun 12 16:05:52 2024 +0000 @@ -5,30 +5,28 @@ get_av_spectra <- function(x) { - if (length(x$av_intra) > 0) { av_intra_df <- plyr::ldply(x$av_intra) if (nrow(av_intra_df) == 0) { av_intra_df <- NULL - }else{ + } else { av_intra_df$method <- "intra" } - - }else{ + } else { av_intra_df <- NULL } if ((is.null(x$av_inter)) || (nrow(x$av_inter) == 0)) { av_inter_df <- NULL - }else{ + } else { av_inter_df <- x$av_inter av_inter_df$method <- "inter" } if ((is.null(x$av_all)) || (nrow(x$av_all) == 0)) { av_all_df <- NULL - }else{ + } else { av_all_df <- x$av_all av_all_df$method <- "all" } @@ -60,9 +58,9 @@ load_r_data <- function(rdata_path, name) { - #loads an RData file, and returns the named xset object if it is there - load(rdata_path) - return(get(ls()[ls() %in% name])) + # loads an RData file, and returns the named xset object if it is there + load(rdata_path) + return(get(ls()[ls() %in% name])) } # Requires @@ -72,59 +70,58 @@ if (is.null(opt$rmp)) { rmp <- FALSE -}else{ +} else { rmp <- TRUE } if (is.null(opt$sumi)) { sumi <- FALSE -}else{ +} else { sumi <- TRUE } if (opt$av_level == "intra") { pa <- msPurity::averageIntraFragSpectra(pa, - minfrac = opt$minfrac, - minnum = opt$minnum, - ppm = opt$ppm, - snr = opt$snr, - ra = opt$ra, - av = opt$av, - sumi = sumi, - rmp = rmp, - cores = opt$cores) - + minfrac = opt$minfrac, + minnum = opt$minnum, + ppm = opt$ppm, + snr = opt$snr, + ra = opt$ra, + av = opt$av, + sumi = sumi, + rmp = rmp, + cores = opt$cores + ) } else if (opt$av_level == "inter") { - pa <- msPurity::averageInterFragSpectra(pa, - minfrac = opt$minfrac, - minnum = opt$minnum, - ppm = opt$ppm, - snr = opt$snr, - ra = opt$ra, - av = opt$av, - sumi = sumi, - rmp = rmp, - cores = opt$cores) + minfrac = opt$minfrac, + minnum = opt$minnum, + ppm = opt$ppm, + snr = opt$snr, + ra = opt$ra, + av = opt$av, + sumi = sumi, + rmp = rmp, + cores = opt$cores + ) } else if (opt$av_level == "all") { - pa <- msPurity::averageAllFragSpectra(pa, - minfrac = opt$minfrac, - minnum = opt$minnum, - ppm = opt$ppm, - snr = opt$snr, - ra = opt$ra, - av = opt$av, - sumi = sumi, - rmp = rmp, - cores = opt$cores) + minfrac = opt$minfrac, + minnum = opt$minnum, + ppm = opt$ppm, + snr = opt$snr, + ra = opt$ra, + av = opt$av, + sumi = sumi, + rmp = rmp, + cores = opt$cores + ) } print(pa) save(pa, file = opt$out_rdata) if (length(pa) > 0) { - av_spectra <- plyr::ldply(pa@av_spectra, get_av_spectra) if (nrow(av_spectra) == 0) { @@ -138,18 +135,20 @@ colnames(av_spectra)[2] <- "fileid" av_spectra$avid <- seq_len(nrow(av_spectra)) - filenames <- sapply(av_spectra$fileid, - function(x) names(pa@fileList)[as.integer(x)]) + filenames <- sapply( + av_spectra$fileid, + function(x) names(pa@fileList)[as.integer(x)] + ) # filenames_galaxy <- sapply( # av_spectra$fileid, function(x) basename(pa@fileList[as.integer(x)])) - av_spectra <- as.data.frame( - append(av_spectra, list(filename = filenames), after = 2)) + av_spectra <- as.data.frame( + append(av_spectra, list(filename = filenames), after = 2) + ) } print(head(av_spectra)) write.table(av_spectra, opt$out_peaklist, row.names = FALSE, sep = "\t") - } }
--- a/combineAnnotations.R Tue Feb 08 13:59:55 2022 +0000 +++ b/combineAnnotations.R Wed Jun 12 16:05:52 2024 +0000 @@ -9,23 +9,18 @@ make_option(c("-c", "--sirius_csi_resultPth"), type = "character"), make_option(c("-p", "--probmetab_resultPth"), type = "character"), make_option(c("-l", "--ms1_lookup_resultPth"), type = "character"), - make_option("--ms1_lookup_checkAdducts", action = "store_true"), make_option("--ms1_lookup_keepAdducts", type = "character", default = NA), make_option("--ms1_lookup_dbSource", type = "character", default = "hmdb"), - make_option("--sm_weight", type = "numeric"), make_option("--metfrag_weight", type = "numeric"), make_option("--sirius_csi_weight", type = "numeric"), make_option("--probmetab_weight", type = "numeric"), make_option("--ms1_lookup_weight", type = "numeric"), make_option("--biosim_weight", type = "numeric"), - make_option("--summaryOutput", action = "store_true"), - make_option("--create_new_database", action = "store_true"), make_option("--outdir", type = "character", default = "."), - make_option("--compoundDbType", type = "character", default = "sqlite"), make_option("--compoundDbPth", type = "character", default = NA), make_option("--compoundDbHost", type = "character", default = NA) @@ -37,7 +32,7 @@ if (!is.null(opt$create_new_database)) { sm_resultPth <- file.path(opt$outdir, "combined_annotations.sqlite") file.copy(opt$sm_resultPth, sm_resultPth) -}else{ +} else { sm_resultPth <- opt$sm_resultPth } @@ -45,18 +40,19 @@ opt$ms1_lookup_checkAdducts <- FALSE } if (!is.null(opt$ms1_lookup_keepAdducts)) { - opt$ms1_lookup_keepAdducts <- gsub("__ob__", "[", opt$ms1_lookup_keepAdducts) - opt$ms1_lookup_keepAdducts <- gsub("__cb__", "]", opt$ms1_lookup_keepAdducts) - ms1_lookup_keepAdducts <- strsplit(opt$ms1_lookup_keepAdducts, ",")[[1]] + opt$ms1_lookup_keepAdducts <- gsub("__ob__", "[", opt$ms1_lookup_keepAdducts) + opt$ms1_lookup_keepAdducts <- gsub("__cb__", "]", opt$ms1_lookup_keepAdducts) + ms1_lookup_keepAdducts <- strsplit(opt$ms1_lookup_keepAdducts, ",")[[1]] } -weights <- list("sm" = opt$sm_weight, - "metfrag" = opt$metfrag_weight, - "sirius_csifingerid" = opt$sirius_csi_weight, - "probmetab" = opt$probmetab_weight, - "ms1_lookup" = opt$ms1_lookup_weight, - "biosim" = opt$biosim_weight - ) +weights <- list( + "sm" = opt$sm_weight, + "metfrag" = opt$metfrag_weight, + "sirius_csifingerid" = opt$sirius_csi_weight, + "probmetab" = opt$probmetab_weight, + "ms1_lookup" = opt$ms1_lookup_weight, + "biosim" = opt$biosim_weight +) print(weights) if (is.null(opt$probmetab_resultPth)) { @@ -69,8 +65,8 @@ if (is.null(opt$summaryOutput)) { summaryOutput <- FALSE -}else{ - summaryOutput <- TRUE +} else { + summaryOutput <- TRUE } if (opt$compoundDbType == "local_config") { @@ -82,7 +78,7 @@ source(paste(base_dir, fname, sep = "/")) } source_local("dbconfig.R") -}else{ +} else { compoundDbPth <- opt$compoundDbPth compoundDbType <- opt$compoundDbType compoundDbName <- NA @@ -93,31 +89,33 @@ } summary_output <- msPurity::combineAnnotations( - sm_resultPth = sm_resultPth, - compoundDbPth = compoundDbPth, - metfrag_resultPth = opt$metfrag_resultPth, - sirius_csi_resultPth = opt$sirius_csi_resultPth, - probmetab_resultPth = opt$probmetab_resultPth, - ms1_lookup_resultPth = opt$ms1_lookup_resultPth, - ms1_lookup_keepAdducts = ms1_lookup_keepAdducts, - ms1_lookup_checkAdducts = opt$ms1_lookup_checkAdducts, - - compoundDbType = compoundDbType, - compoundDbName = compoundDbName, - compoundDbHost = compoundDbHost, - compoundDbPort = compoundDbPort, - compoundDbUser = compoundDbUser, - compoundDbPass = compoundDbPass, - weights = weights, - summaryOutput = summaryOutput) + sm_resultPth = sm_resultPth, + compoundDbPth = compoundDbPth, + metfrag_resultPth = opt$metfrag_resultPth, + sirius_csi_resultPth = opt$sirius_csi_resultPth, + probmetab_resultPth = opt$probmetab_resultPth, + ms1_lookup_resultPth = opt$ms1_lookup_resultPth, + ms1_lookup_keepAdducts = ms1_lookup_keepAdducts, + ms1_lookup_checkAdducts = opt$ms1_lookup_checkAdducts, + compoundDbType = compoundDbType, + compoundDbName = compoundDbName, + compoundDbHost = compoundDbHost, + compoundDbPort = compoundDbPort, + compoundDbUser = compoundDbUser, + compoundDbPass = compoundDbPass, + weights = weights, + summaryOutput = summaryOutput +) if (summaryOutput) { write.table(summary_output, - file.path(opt$outdir, "combined_annotations.tsv"), - sep = "\t", row.names = FALSE) + file.path(opt$outdir, "combined_annotations.tsv"), + sep = "\t", row.names = FALSE + ) } write.table(summary_output, - file.path(opt$outdir, "combined_annotations.tsv"), - sep = "\t", row.names = FALSE) + file.path(opt$outdir, "combined_annotations.tsv"), + sep = "\t", row.names = FALSE +) closeAllConnections()
--- a/createDatabase.R Tue Feb 08 13:59:55 2022 +0000 +++ b/createDatabase.R Wed Jun 12 16:05:52 2024 +0000 @@ -6,7 +6,6 @@ print("CREATING DATABASE") xset_pa_filename_fix <- function(opt, pa, xset) { - if (!is.null(opt$mzML_files) && !is.null(opt$galaxy_names)) { # NOTE: Relies on the pa@fileList having the names of files given as 'names' of the variables # needs to be done due to Galaxy moving the files around and screwing up any links to files @@ -18,7 +17,7 @@ galaxy_names <- galaxy_names[galaxy_names != ""] nsave <- names(pa@fileList) - old_filenames <- basename(pa@fileList) + old_filenames <- basename(pa@fileList) pa@fileList <- filepaths[match(names(pa@fileList), galaxy_names)] names(pa@fileList) <- nsave @@ -27,12 +26,12 @@ } - if (!all(basename(pa@fileList) == basename(xset@filepaths))) { + if (!all(basename(pa@fileList) == basename(xset@filepaths))) { if (!all(names(pa@fileList) == basename(xset@filepaths))) { - print("FILELISTS DO NOT MATCH") - message("FILELISTS DO NOT MATCH") - quit(status = 1) - }else{ + print("FILELISTS DO NOT MATCH") + message("FILELISTS DO NOT MATCH") + quit(status = 1) + } else { xset@filepaths <- unname(pa@fileList) } } @@ -64,22 +63,23 @@ print(opt) loadRData <- function(rdata_path, name) { -#loads an RData file, and returns the named xset object if it is there - load(rdata_path) - return(get(ls()[ls() %in% name])) + # loads an RData file, and returns the named xset object if it is there + load(rdata_path) + return(get(ls()[ls() %in% name])) } getxcmsSetObject <- function(xobject) { - # XCMS 1.x - if (class(xobject) == "xcmsSet") - return(xobject) - # XCMS 3.x - if (class(xobject) == "XCMSnExp") { - # Get the legacy xcmsSet object - suppressWarnings(xset <- as(xobject, "xcmsSet")) - xcms::sampclass(xset) <- xset@phenoData$sample_group - return(xset) - } + # XCMS 1.x + if (class(xobject) == "xcmsSet") { + return(xobject) + } + # XCMS 3.x + if (class(xobject) == "XCMSnExp") { + # Get the legacy xcmsSet object + suppressWarnings(xset <- as(xobject, "xcmsSet")) + xcms::sampclass(xset) <- xset@phenoData$sample_group + return(xset) + } } @@ -96,19 +96,17 @@ # Missing list element causes failures (should be updated # in msPurity R package for future releases) if (!exists("allfrag", where = pa@filter_frag_params)) { - pa@filter_frag_params$allfrag <- FALSE + pa@filter_frag_params$allfrag <- FALSE } if (opt$xcms_camera_option == "xcms") { - xset <- loadRData(opt$xset, c("xset", "xdata")) xset <- getxcmsSetObject(xset) fix <- xset_pa_filename_fix(opt, pa, xset) pa <- fix[[1]] xset <- fix[[2]] xa <- NULL -}else{ - +} else { xa <- loadRData(opt$xset, "xa") fix <- xset_pa_filename_fix(opt, pa, xa@xcmsSet) pa <- fix[[1]] @@ -119,16 +117,16 @@ if (is.null(opt$grpPeaklist)) { grpPeaklist <- NA -}else{ +} else { grpPeaklist <- opt$grpPeaklist } dbPth <- msPurity::createDatabase(pa, - xset = xset, - xsa = xa, - outDir = opt$outDir, - grpPeaklist = grpPeaklist, - dbName = "createDatabase_output.sqlite" + xset = xset, + xsa = xa, + outDir = opt$outDir, + grpPeaklist = grpPeaklist, + dbName = "createDatabase_output.sqlite" ) @@ -136,9 +134,8 @@ if (!is.null(opt$eic)) { - if (is.null(xset)) { - xset <- xa@xcmsSet + xset <- xa@xcmsSet } # previous check should have matched filelists together xset@filepaths <- unname(pa@fileList) @@ -150,19 +147,19 @@ x$rtmin_raw <- xset@rt$raw[[sid]][match(x$rtmin, xset@rt$corrected[[sid]])] x$rtmax_raw <- xset@rt$raw[[sid]][match(x$rtmax, xset@rt$corrected[[sid]])] return(x) - } xset@peaks <- as.matrix( - plyr::ddply(data.frame(xset@peaks), ~ sample, convert2Raw, xset = xset)) + plyr::ddply(data.frame(xset@peaks), ~sample, convert2Raw, xset = xset) + ) # Saves the EICS into the previously created database px <- msPurity::purityX(xset, - saveEIC = TRUE, - cores = 1, - sqlitePth = dbPth, - rtrawColumns = TRUE) - + saveEIC = TRUE, + cores = 1, + sqlitePth = dbPth, + rtrawColumns = TRUE + ) } closeAllConnections()
--- a/createMSP.R Tue Feb 08 13:59:55 2022 +0000 +++ b/createMSP.R Wed Jun 12 16:05:52 2024 +0000 @@ -26,59 +26,58 @@ if (is.null(opt$metadata)) { metadata <- NULL -}else{ - metadata <- read.table(opt$metadata, header = TRUE, sep = "\t", - stringsAsFactors = FALSE, check.names = FALSE) +} else { + metadata <- read.table(opt$metadata, + header = TRUE, sep = "\t", + stringsAsFactors = FALSE, check.names = FALSE + ) if (!opt$metadata_cols_filter == "") { - metadata_cols_filter <- strsplit(opt$metadata_cols_filter, ",")[[1]] + metadata_cols_filter <- strsplit(opt$metadata_cols_filter, ",")[[1]] - metadata <- metadata[, metadata_cols_filter, drop = FALSE] - print(metadata) + metadata <- metadata[, metadata_cols_filter, drop = FALSE] + print(metadata) - if (!"grpid" %in% colnames(metadata)) { - metadata$grpid <- seq_len(nrow(metadata)) - } + if (!"grpid" %in% colnames(metadata)) { + metadata$grpid <- seq_len(nrow(metadata)) + } - print(metadata) - + print(metadata) } - } if (is.null(opt$metadata_cols) || opt$metadata_cols == "") { - metadata_cols <- NULL -}else{ - metadata_cols <- opt$metadata_cols - + metadata_cols <- NULL +} else { + metadata_cols <- opt$metadata_cols } if (is.null(opt$adduct_split)) { adduct_split <- FALSE -}else{ +} else { adduct_split <- TRUE } if (is.null(opt$xcms_groupids)) { xcms_groupids <- NULL -}else{ +} else { xcms_groupids <- trimws(strsplit(opt$xcms_groupids, ",")[[1]]) } if (is.null(opt$include_adducts_custom)) { include_adducts_custom <- "" -}else{ +} else { include_adducts_custom <- opt$include_adducts_custom } if (opt$include_adducts == "None") { include_adducts <- "" -}else{ +} else { include_adducts <- opt$include_adducts } @@ -96,22 +95,23 @@ if (is.null(opt$filter)) { filter <- FALSE -}else{ +} else { filter <- TRUE } msPurity::createMSP(pa, - msp_file_pth = file.path(opt$out_dir, "lcmsms_spectra.msp"), - metadata = metadata, - metadata_cols = metadata_cols, - method = opt$method, - adduct_split = adduct_split, - xcms_groupids = xcms_groupids, - filter = filter, - intensity_ra = opt$intensity_ra, - include_adducts = include_adducts_all, - msp_schema = opt$msp_schema) + msp_file_pth = file.path(opt$out_dir, "lcmsms_spectra.msp"), + metadata = metadata, + metadata_cols = metadata_cols, + method = opt$method, + adduct_split = adduct_split, + xcms_groupids = xcms_groupids, + filter = filter, + intensity_ra = opt$intensity_ra, + include_adducts = include_adducts_all, + msp_schema = opt$msp_schema +) -print("msp created") +print("msp created") \ No newline at end of file
--- a/dimsPredictPuritySingle.R Tue Feb 08 13:59:55 2022 +0000 +++ b/dimsPredictPuritySingle.R Wed Jun 12 16:05:52 2024 +0000 @@ -3,23 +3,23 @@ print(sessionInfo()) option_list <- list( - make_option(c("--mzML_file"), type = "character"), - make_option(c("--mzML_files"), type = "character"), - make_option(c("--mzML_filename"), type = "character", default = ""), - make_option(c("--mzML_galaxy_names"), type = "character", default = ""), - make_option(c("--peaks_file"), type = "character"), - make_option(c("-o", "--out_dir"), type = "character"), - make_option("--minoffset", default = 0.5), - make_option("--maxoffset", default = 0.5), - make_option("--ilim", default = 0.05), - make_option("--ppm", default = 4), - make_option("--dimspy", action = "store_true"), - make_option("--sim", action = "store_true"), - make_option("--remove_nas", action = "store_true"), - make_option("--iwNorm", default = "none", type = "character"), - make_option("--file_num_dimspy", default = 1), - make_option("--exclude_isotopes", action = "store_true"), - make_option("--isotope_matrix", type = "character") + make_option(c("--mzML_file"), type = "character"), + make_option(c("--mzML_files"), type = "character"), + make_option(c("--mzML_filename"), type = "character", default = ""), + make_option(c("--mzML_galaxy_names"), type = "character", default = ""), + make_option(c("--peaks_file"), type = "character"), + make_option(c("-o", "--out_dir"), type = "character"), + make_option("--minoffset", default = 0.5), + make_option("--maxoffset", default = 0.5), + make_option("--ilim", default = 0.05), + make_option("--ppm", default = 4), + make_option("--dimspy", action = "store_true"), + make_option("--sim", action = "store_true"), + make_option("--remove_nas", action = "store_true"), + make_option("--iwNorm", default = "none", type = "character"), + make_option("--file_num_dimspy", default = 1), + make_option("--exclude_isotopes", action = "store_true"), + make_option("--isotope_matrix", type = "character") ) # store options @@ -43,7 +43,7 @@ galaxy_names <- str_to_vec(galaxy_names) if (mzML_filename %in% galaxy_names) { return(mzML_files[galaxy_names == mzML_filename]) - }else{ + } else { stop(paste("mzML file not found - ", mzML_filename)) } } @@ -53,15 +53,18 @@ df <- read.table(opt$peaks_file, header = TRUE, sep = "\t") if (file.exists(opt$mzML_file)) { mzML_file <- opt$mzML_file - }else if (!is.null(opt$mzML_files)) { - mzML_file <- find_mzml_file(opt$mzML_files, opt$mzML_galaxy_names, - opt$mzML_filename) - }else{ + } else if (!is.null(opt$mzML_files)) { + mzML_file <- find_mzml_file( + opt$mzML_files, opt$mzML_galaxy_names, + opt$mzML_filename + ) + } else { mzML_file <- file.path(opt$mzML_file, filename) } -}else{ +} else { indf <- read.table(opt$peaks_file, - header = TRUE, sep = "\t", stringsAsFactors = FALSE) + header = TRUE, sep = "\t", stringsAsFactors = FALSE + ) filename <- colnames(indf)[8:ncol(indf)][opt$file_num_dimspy] print(filename) @@ -75,9 +78,9 @@ if (file.exists(opt$mzML_file)) { mzML_file <- opt$mzML_file - }else if (!is.null(opt$mzML_files)) { + } else if (!is.null(opt$mzML_files)) { mzML_file <- find_mzml_file(opt$mzML_files, opt$mzML_galaxy_names, filename) - }else{ + } else { mzML_file <- file.path(opt$mzML_file, filename) } @@ -95,25 +98,26 @@ } if (!is.null(opt$remove_nas)) { - df <- df[!is.na(df$mz), ] + df <- df[!is.na(df$mz), ] } if (is.null(opt$isotope_matrix)) { im <- NULL -}else{ +} else { im <- read.table(opt$isotope_matrix, - header = TRUE, sep = "\t", stringsAsFactors = FALSE) + header = TRUE, sep = "\t", stringsAsFactors = FALSE + ) } if (is.null(opt$exclude_isotopes)) { isotopes <- FALSE -}else{ +} else { isotopes <- TRUE } if (is.null(opt$sim)) { sim <- FALSE -}else{ +} else { sim <- TRUE } @@ -123,13 +127,13 @@ if (opt$iwNorm == "none") { iwNorm <- FALSE iwNormFun <- NULL -}else if (opt$iwNorm == "gauss") { +} else if (opt$iwNorm == "gauss") { iwNorm <- TRUE iwNormFun <- msPurity::iwNormGauss(minOff = -minOffset, maxOff = maxOffset) -}else if (opt$iwNorm == "rcosine") { +} else if (opt$iwNorm == "rcosine") { iwNorm <- TRUE iwNormFun <- msPurity::iwNormRcosine(minOff = -minOffset, maxOff = maxOffset) -}else if (opt$iwNorm == "QE5") { +} else if (opt$iwNorm == "QE5") { iwNorm <- TRUE iwNormFun <- msPurity::iwNormQE.5() } @@ -138,23 +142,24 @@ print(head(df)) print(mzML_file) predicted <- msPurity::dimsPredictPuritySingle(df$mz, - filepth = mzML_file, - minOffset = minOffset, - maxOffset = maxOffset, - ppm = opt$ppm, - mzML = TRUE, - sim = sim, - ilim = opt$ilim, - isotopes = isotopes, - im = im, - iwNorm = iwNorm, - iwNormFun = iwNormFun - ) + filepth = mzML_file, + minOffset = minOffset, + maxOffset = maxOffset, + ppm = opt$ppm, + mzML = TRUE, + sim = sim, + ilim = opt$ilim, + isotopes = isotopes, + im = im, + iwNorm = iwNorm, + iwNormFun = iwNormFun +) predicted <- cbind(df, predicted) print(head(predicted)) print(file.path(opt$out_dir, "dimsPredictPuritySingle_output.tsv")) write.table(predicted, - file.path(opt$out_dir, "dimsPredictPuritySingle_output.tsv"), - row.names = FALSE, sep = "\t") + file.path(opt$out_dir, "dimsPredictPuritySingle_output.tsv"), + row.names = FALSE, sep = "\t" +)
--- a/filterFragSpectra.R Tue Feb 08 13:59:55 2022 +0000 +++ b/filterFragSpectra.R Wed Jun 12 16:05:52 2024 +0000 @@ -9,13 +9,10 @@ make_option("--out_peaklist_prec", type = "character"), make_option("--out_peaklist_frag", type = "character"), make_option("--pa", type = "character"), - make_option("--ilim", default = 0.0), make_option("--plim", default = 0.0), - make_option("--ra", default = 0.0), make_option("--snr", default = 0.0), - make_option("--rmp", action = "store_true"), make_option("--snmeth", default = "median", type = "character"), make_option("--allfrag", action = "store_true") @@ -26,9 +23,9 @@ loadRData <- function(rdata_path, name) { - #loads an RData file, and returns the named xset object if it is there - load(rdata_path) - return(get(ls()[ls() %in% name])) + # loads an RData file, and returns the named xset object if it is there + load(rdata_path) + return(get(ls()[ls() %in% name])) } # Requires @@ -36,24 +33,25 @@ if (is.null(opt$rmp)) { opt$rmp <- FALSE -}else{ +} else { opt$rmp <- TRUE } if (is.null(opt$allfrag)) { opt$allfrag <- FALSE -}else{ +} else { opt$allfrag <- TRUE } pa <- filterFragSpectra(pa, - ilim = opt$ilim, - plim = opt$plim, - ra = opt$ra, - snr = opt$snr, - rmp = opt$rmp, - allfrag = opt$allfrag, - snmeth = opt$snmeth) + ilim = opt$ilim, + plim = opt$plim, + ra = opt$ra, + snr = opt$snr, + rmp = opt$rmp, + allfrag = opt$allfrag, + snmeth = opt$snmeth +) print(pa) save(pa, file = opt$out_rdata) @@ -82,11 +80,9 @@ if (length(pa) > 0) { - if (length(pa@grped_ms2) == 0) { message("No spectra available") } else { - # get group ids grpids <- unique(as.character(pa@grped_df$grpid)) @@ -94,7 +90,7 @@ df_fragments <- plyr::adply(grpids, 1, msmsgrp, pa = pa) df_fragments <- merge(df_fragments, pa@puritydf[, c("pid", "acquisitionNum", "precursorScanNum")], by = "pid") df_fragments <- df_fragments[order(df_fragments$grpid, df_fragments$pid, df_fragments$mz), ] - #select and reorder columns + # select and reorder columns df_fragments <- df_fragments[, c("grpid", "pid", "precursorScanNum", "acquisitionNum", "fileid", "mz", "i", "snr", "ra", "purity_pass_flag", "intensity_pass_flag", "ra_pass_flag", "snr_pass_flag", "pass_flag")] pa@grped_df$filename <- sapply(pa@grped_df$fileid, function(x) names(pa@fileList)[as.integer(x)])
--- a/flagRemove.R Tue Feb 08 13:59:55 2022 +0000 +++ b/flagRemove.R Wed Jun 12 16:05:52 2024 +0000 @@ -2,77 +2,93 @@ library(optparse) print(sessionInfo()) option_list <- list( - make_option(c("-o", "--out_dir"), type = "character", default = getwd(), - help = "Output folder for resulting files [default = %default]" - ), - make_option(c("-x", "--xset_path"), type = "character", default = file.path(getwd(), "xset.rds"), - help = "The path to the xcmsSet object [default = %default]" - ), - make_option("--polarity", default = NA, - help = "polarity (just used for naming purpose for files being saved) [positive, negative, NA] [default %default]" - ), - make_option("--rsd_i_blank", default = 100, - help = "RSD threshold for the blank [default = %default]" - ), - make_option("--minfrac_blank", default = 0.5, - help = "minimum fraction of files for features needed for the blank [default = %default]" - ), - make_option("--rsd_rt_blank", default = 100, - help = "RSD threshold for the RT of the blank [default = %default]" - ), - - make_option("--ithres_blank", default = 0, - help = "Intensity threshold for the blank [default = %default]" - ), - make_option("--s2b", default = 10, - help = "fold change (sample/blank) needed for sample peak to be allowed. e.g. + make_option(c("-o", "--out_dir"), + type = "character", default = getwd(), + help = "Output folder for resulting files [default = %default]" + ), + make_option(c("-x", "--xset_path"), + type = "character", default = file.path(getwd(), "xset.rds"), + help = "The path to the xcmsSet object [default = %default]" + ), + make_option("--polarity", + default = NA, + help = "polarity (just used for naming purpose for files being saved) [positive, negative, NA] [default %default]" + ), + make_option("--rsd_i_blank", + default = 100, + help = "RSD threshold for the blank [default = %default]" + ), + make_option("--minfrac_blank", + default = 0.5, + help = "minimum fraction of files for features needed for the blank [default = %default]" + ), + make_option("--rsd_rt_blank", + default = 100, + help = "RSD threshold for the RT of the blank [default = %default]" + ), + make_option("--ithres_blank", + default = 0, + help = "Intensity threshold for the blank [default = %default]" + ), + make_option("--s2b", + default = 10, + help = "fold change (sample/blank) needed for sample peak to be allowed. e.g. if s2b set to 10 and the recorded sample 'intensity' value was 100 and blank was 10. 1000/10 = 100, so sample has fold change higher than the threshold and the peak is not considered a blank [default = %default]" - ), - make_option("--blank_class", default = "blank", type = "character", - help = "A string representing the class that will be used for the blank.[default = %default]" - ), - make_option("--egauss_thr", default = NA, - help = "Threshold for filtering out non gaussian shaped peaks. Note this only works + ), + make_option("--blank_class", + default = "blank", type = "character", + help = "A string representing the class that will be used for the blank.[default = %default]" + ), + make_option("--egauss_thr", + default = NA, + help = "Threshold for filtering out non gaussian shaped peaks. Note this only works if the 'verbose columns' and 'fit gauss' was used with xcms [default = %default]" - ), - make_option("--rsd_i_sample", default = 100, - help = "RSD threshold for the samples [default = %default]" - ), - make_option("--minfrac_sample", default = 0.8, - help = "minimum fraction of files for features needed for the samples [default = %default]" - ), - make_option("--rsd_rt_sample", default = 100, - help = "RSD threshold for the RT of the samples [default = %default]" - ), - make_option("--ithres_sample", default = 5000, - help = "Intensity threshold for the sample [default = %default]" - ), - make_option("--grp_rm_ids", default = NA, - help = "vector of grouped_xcms peaks to remove (corresponds to the row from xcms::group output) + ), + make_option("--rsd_i_sample", + default = 100, + help = "RSD threshold for the samples [default = %default]" + ), + make_option("--minfrac_sample", + default = 0.8, + help = "minimum fraction of files for features needed for the samples [default = %default]" + ), + make_option("--rsd_rt_sample", + default = 100, + help = "RSD threshold for the RT of the samples [default = %default]" + ), + make_option("--ithres_sample", + default = 5000, + help = "Intensity threshold for the sample [default = %default]" + ), + make_option("--grp_rm_ids", + default = NA, + help = "vector of grouped_xcms peaks to remove (corresponds to the row from xcms::group output) [default = %default]" - ), - make_option("--remove_spectra", action = "store_true", - help = "TRUE if flagged spectra is to be removed [default = %default]" - ), - make_option("--minfrac_xcms", default = 0.5, - help = "minfrac for xcms grouping [default = %default]" - ), - make_option("--mzwid", default = 0.001, - help = "mzwid for xcms grouping [default = %default]" - ), - make_option("--bw", default = 5, - help = "bw for xcms grouping [default = %default]" - ), - - make_option("--temp_save", action = "store_true", - help = "Assign True if files for each step saved (for testing purposes) [default = %default]" - ), - - make_option("--samplelist", type = "character", help = "Sample list to determine the blank class") - + ), + make_option("--remove_spectra", + action = "store_true", + help = "TRUE if flagged spectra is to be removed [default = %default]" + ), + make_option("--minfrac_xcms", + default = 0.5, + help = "minfrac for xcms grouping [default = %default]" + ), + make_option("--mzwid", + default = 0.001, + help = "mzwid for xcms grouping [default = %default]" + ), + make_option("--bw", + default = 5, + help = "bw for xcms grouping [default = %default]" + ), + make_option("--temp_save", + action = "store_true", + help = "Assign True if files for each step saved (for testing purposes) [default = %default]" + ), + make_option("--samplelist", type = "character", help = "Sample list to determine the blank class") ) # nolint start @@ -88,13 +104,13 @@ if (is.null(opt$temp_save)) { temp_save <- FALSE -}else{ +} else { temp_save <- TRUE } if (is.null(opt$remove_spectra)) { remove_spectra <- FALSE -}else{ +} else { remove_spectra <- TRUE } @@ -103,8 +119,9 @@ getxcmsSetObject <- function(xobject) { # XCMS 1.x - if (class(xobject) == "xcmsSet") + if (class(xobject) == "xcmsSet") { return(xobject) + } # XCMS 3.x if (class(xobject) == "XCMSnExp") { # Get the legacy xcmsSet object @@ -116,7 +133,7 @@ loadRData <- function(rdata_path, name) { -#loads an RData file, and returns the named xset object if it is there + # loads an RData file, and returns the named xset object if it is there load(rdata_path) return(get(ls()[ls() %in% name])) } @@ -126,7 +143,7 @@ print(xset) if (is.null(opt$samplelist)) { blank_class <- opt$blank_class -}else{ +} else { samplelist <- read.table(opt$samplelist, sep = "\t", header = TRUE) samplelist_blank <- unique(samplelist$sample_class[samplelist$blank == "yes"]) @@ -142,25 +159,26 @@ if (is.null(opt$multilist)) { ffrm_out <- flag_remove(xset, - pol = opt$polarity, - rsd_i_blank = opt$rsd_i_blank, - minfrac_blank = opt$minfrac_blank, - rsd_rt_blank = opt$rsd_rt_blank, - ithres_blank = opt$ithres_blank, - s2b = opt$s2b, - ref.class = blank_class, - egauss_thr = opt$egauss_thr, - rsd_i_sample = opt$rsd_i_sample, - minfrac_sample = opt$minfrac_sample, - rsd_rt_sample = opt$rsd_rt_sample, - ithres_sample = opt$ithres_sample, - minfrac_xcms = opt$minfrac_xcms, - mzwid = opt$mzwid, - bw = opt$bw, - out_dir = opt$out_dir, - temp_save = temp_save, - remove_spectra = remove_spectra, - grp_rm_ids = unlist(strsplit(as.character(opt$grp_rm_ids), split = ", "))[[1]]) + pol = opt$polarity, + rsd_i_blank = opt$rsd_i_blank, + minfrac_blank = opt$minfrac_blank, + rsd_rt_blank = opt$rsd_rt_blank, + ithres_blank = opt$ithres_blank, + s2b = opt$s2b, + ref.class = blank_class, + egauss_thr = opt$egauss_thr, + rsd_i_sample = opt$rsd_i_sample, + minfrac_sample = opt$minfrac_sample, + rsd_rt_sample = opt$rsd_rt_sample, + ithres_sample = opt$ithres_sample, + minfrac_xcms = opt$minfrac_xcms, + mzwid = opt$mzwid, + bw = opt$bw, + out_dir = opt$out_dir, + temp_save = temp_save, + remove_spectra = remove_spectra, + grp_rm_ids = unlist(strsplit(as.character(opt$grp_rm_ids), split = ", "))[[1]] + ) print("flag remove finished") xset <- ffrm_out[[1]] grp_peaklist <- ffrm_out[[2]] @@ -172,26 +190,26 @@ peak_pth <- file.path(opt$out_dir, "peaklist_filtered.tsv") print(peak_pth) write.table(data.frame("grpid" = rownames(grp_peaklist), "ID" = rownames(grp_peaklist), grp_peaklist), - peak_pth, row.names = FALSE, sep = "\t") + peak_pth, + row.names = FALSE, sep = "\t" + ) removed_peaks <- data.frame(removed_peaks) write.table(data.frame("ID" = rownames(removed_peaks), removed_peaks), - file.path(opt$out_dir, "removed_peaks.tsv"), row.names = FALSE, sep = "\t") - -}else{ - - # nolint start - # TODO - #xsets <- split(xset, multilist_df$multlist) - # - #mult_grps <- unique(multilist_df$multlist) - # - #for (mgrp in mult_grps){ - # xset_i <- xsets[mgrp] - # xcms::group(xset_i, - # - # } - # nolint end - - + file.path(opt$out_dir, "removed_peaks.tsv"), + row.names = FALSE, sep = "\t" + ) +} else { + # nolint start + # TODO + # xsets <- split(xset, multilist_df$multlist) + # + # mult_grps <- unique(multilist_df$multlist) + # + # for (mgrp in mult_grps){ + # xset_i <- xsets[mgrp] + # xcms::group(xset_i, + # + # } + # nolint end }
--- a/frag4feature.R Tue Feb 08 13:59:55 2022 +0000 +++ b/frag4feature.R Wed Jun 12 16:05:52 2024 +0000 @@ -3,64 +3,61 @@ library(xcms) print(sessionInfo()) -xset_pa_filename_fix <- function(opt, pa, xset=NULL) { - +xset_pa_filename_fix <- function(opt, pa, xset = NULL) { + if (!is.null(opt$mzML_files) && !is.null(opt$galaxy_names)) { + # NOTE: Relies on the pa@fileList having the names of files given as 'names' of the variables + # needs to be done due to Galaxy moving the files around and screwing up any links to files - if (!is.null(opt$mzML_files) && !is.null(opt$galaxy_names)) { - # NOTE: Relies on the pa@fileList having the names of files given as 'names' of the variables - # needs to be done due to Galaxy moving the files around and screwing up any links to files + filepaths <- trimws(strsplit(opt$mzML_files, ",")[[1]]) # nolint - filepaths <- trimws(strsplit(opt$mzML_files, ",")[[1]]) # nolint + filepaths <- filepaths[filepaths != ""] - filepaths <- filepaths[filepaths != ""] - - galaxy_names <- trimws(strsplit(opt$galaxy_names, ",")[[1]]) - galaxy_names <- galaxy_names[galaxy_names != ""] + galaxy_names <- trimws(strsplit(opt$galaxy_names, ",")[[1]]) + galaxy_names <- galaxy_names[galaxy_names != ""] - nsave <- names(pa@fileList) - old_filenames <- basename(pa@fileList) + nsave <- names(pa@fileList) + old_filenames <- basename(pa@fileList) - pa@fileList <- filepaths[match(names(pa@fileList), galaxy_names)] - names(pa@fileList) <- nsave + pa@fileList <- filepaths[match(names(pa@fileList), galaxy_names)] + names(pa@fileList) <- nsave - pa@puritydf$filename <- basename(pa@fileList[match(pa@puritydf$filename, old_filenames)]) - pa@grped_df$filename <- basename(pa@fileList[match(pa@grped_df$filename, old_filenames)]) - } - print(pa@fileList) + pa@puritydf$filename <- basename(pa@fileList[match(pa@puritydf$filename, old_filenames)]) + pa@grped_df$filename <- basename(pa@fileList[match(pa@grped_df$filename, old_filenames)]) + } + print(pa@fileList) - if (!is.null(xset)) { - - print(xset@filepaths) + if (!is.null(xset)) { + print(xset@filepaths) - if (!all(basename(pa@fileList) == basename(xset@filepaths))) { - if (!all(names(pa@fileList) == basename(xset@filepaths))) { - print("FILELISTS DO NOT MATCH") - message("FILELISTS DO NOT MATCH") - quit(status = 1) - }else{ - xset@filepaths <- unname(pa@fileList) - } - } - } + if (!all(basename(pa@fileList) == basename(xset@filepaths))) { + if (!all(names(pa@fileList) == basename(xset@filepaths))) { + print("FILELISTS DO NOT MATCH") + message("FILELISTS DO NOT MATCH") + quit(status = 1) + } else { + xset@filepaths <- unname(pa@fileList) + } + } + } - return(list(pa, xset)) + return(list(pa, xset)) } option_list <- list( - make_option(c("-o", "--out_dir"), type = "character"), - make_option("--pa", type = "character"), - make_option("--xset", type = "character"), - make_option("--ppm", default = 10), - make_option("--plim", default = 0.0), - make_option("--convert2RawRT", action = "store_true"), - make_option("--intense", action = "store_true"), - make_option("--createDB", action = "store_true"), - make_option("--cores", default = 4), - make_option("--mzML_files", type = "character"), - make_option("--galaxy_names", type = "character"), - make_option("--grp_peaklist", type = "character"), - make_option("--useGroup", action = "store_true") + make_option(c("-o", "--out_dir"), type = "character"), + make_option("--pa", type = "character"), + make_option("--xset", type = "character"), + make_option("--ppm", default = 10), + make_option("--plim", default = 0.0), + make_option("--convert2RawRT", action = "store_true"), + make_option("--intense", action = "store_true"), + make_option("--createDB", action = "store_true"), + make_option("--cores", default = 4), + make_option("--mzML_files", type = "character"), + make_option("--galaxy_names", type = "character"), + make_option("--grp_peaklist", type = "character"), + make_option("--useGroup", action = "store_true") ) # store options @@ -68,17 +65,18 @@ print(opt) loadRData <- function(rdata_path, name) { -#loads an RData file, and returns the named xset object if it is there + # loads an RData file, and returns the named xset object if it is there load(rdata_path) return(get(ls()[ls() %in% name])) } # This function retrieve a xset like object -#@author Gildas Le Corguille lecorguille@sb-roscoff.fr +# @author Gildas Le Corguille lecorguille@sb-roscoff.fr getxcmsSetObject <- function(xobject) { # XCMS 1.x - if (class(xobject) == "xcmsSet") + if (class(xobject) == "xcmsSet") { return(xobject) + } # XCMS 3.x if (class(xobject) == "XCMSnExp") { # Get the legacy xcmsSet object @@ -99,20 +97,20 @@ print(xset@filepaths) if (is.null(opt$intense)) { - intense <- FALSE -}else{ - intense <- TRUE + intense <- FALSE +} else { + intense <- TRUE } if (is.null(opt$convert2RawRT)) { convert2RawRT <- FALSE -}else{ +} else { convert2RawRT <- TRUE } if (is.null(opt$createDB)) { createDB <- FALSE -}else{ +} else { createDB <- TRUE } @@ -121,7 +119,7 @@ pa <- fix[[1]] xset <- fix[[2]] useGroup <- FALSE -}else{ +} else { # if are only aligning to the group not eah file we do not need to align the files between the xset and pa object print("useGroup") fix <- xset_pa_filename_fix(opt, pa) @@ -132,22 +130,24 @@ if (is.null(opt$grp_peaklist)) { grp_peaklist <- NA -}else{ +} else { grp_peaklist <- opt$grp_peaklist } print(useGroup) -pa <- msPurity::frag4feature(pa = pa, - xset = xset, - ppm = opt$ppm, - plim = opt$plim, - intense = intense, - convert2RawRT = convert2RawRT, - db_name = "alldata.sqlite", - out_dir = opt$out_dir, - grp_peaklist = grp_peaklist, - create_db = createDB, - use_group = useGroup) +pa <- msPurity::frag4feature( + pa = pa, + xset = xset, + ppm = opt$ppm, + plim = opt$plim, + intense = intense, + convert2RawRT = convert2RawRT, + db_name = "alldata.sqlite", + out_dir = opt$out_dir, + grp_peaklist = grp_peaklist, + create_db = createDB, + use_group = useGroup +) print(pa) save(pa, file = file.path(opt$out_dir, "frag4feature_output.RData"))
--- a/macros.xml Tue Feb 08 13:59:55 2022 +0000 +++ b/macros.xml Wed Jun 12 16:05:52 2024 +0000 @@ -1,14 +1,14 @@ <?xml version="1.0"?> <macros> <token name="@TOOL_VERSION@">1.16.2</token> - <token name="@GALAXY_TOOL_VERSION@">1</token> + <token name="@GALAXY_TOOL_VERSION@">2</token> <xml name="requirements"> <requirements> <requirement type="package" version="@TOOL_VERSION@" >bioconductor-mspurity</requirement> <requirement type="package" version="1.46.0" >bioconductor-camera</requirement> <requirement type="package" version="3.12.0" >bioconductor-xcms</requirement> - <requirement type="package" version="1.16.0" >bioconductor-mspuritydata</requirement> + <requirement type="package" version="1.18.0" >bioconductor-mspuritydata</requirement> <requirement type="package" version="1.6.6">r-optparse</requirement> <requirement type="package" version="1.3.1">r-rpostgres</requirement> <requirement type="package" version="0.10.21">r-rmysql</requirement>
--- a/purityA.R Tue Feb 08 13:59:55 2022 +0000 +++ b/purityA.R Wed Jun 12 16:05:52 2024 +0000 @@ -3,20 +3,20 @@ print(sessionInfo()) option_list <- list( - make_option(c("-o", "--out_dir"), type = "character"), - make_option("--mzML_files", type = "character"), - make_option("--galaxy_names", type = "character"), - make_option("--minOffset", type = "numeric"), - make_option("--maxOffset", type = "numeric"), - make_option("--ilim", type = "numeric"), - make_option("--iwNorm", default = "none", type = "character"), - make_option("--exclude_isotopes", action = "store_true"), - make_option("--isotope_matrix", type = "character"), - make_option("--mostIntense", action = "store_true"), - make_option("--plotP", action = "store_true"), - make_option("--nearest", action = "store_true"), - make_option("--cores", default = 4), - make_option("--ppmInterp", default = 7) + make_option(c("-o", "--out_dir"), type = "character"), + make_option("--mzML_files", type = "character"), + make_option("--galaxy_names", type = "character"), + make_option("--minOffset", type = "numeric"), + make_option("--maxOffset", type = "numeric"), + make_option("--ilim", type = "numeric"), + make_option("--iwNorm", default = "none", type = "character"), + make_option("--exclude_isotopes", action = "store_true"), + make_option("--isotope_matrix", type = "character"), + make_option("--mostIntense", action = "store_true"), + make_option("--plotP", action = "store_true"), + make_option("--nearest", action = "store_true"), + make_option("--cores", default = 4), + make_option("--ppmInterp", default = 7) ) opt <- parse_args(OptionParser(option_list = option_list)) @@ -25,23 +25,27 @@ if (opt$iwNorm == "none") { iwNorm <- FALSE iwNormFun <- NULL -}else if (opt$iwNorm == "gauss") { +} else if (opt$iwNorm == "gauss") { iwNorm <- TRUE if (is.null(opt$minOffset) || is.null(opt$maxOffset)) { - print("User has to define offsets if using Gaussian normalisation") - }else{ - iwNormFun <- msPurity::iwNormGauss(minOff = -as.numeric(opt$minOffset), - maxOff = as.numeric(opt$maxOffset)) + print("User has to define offsets if using Gaussian normalisation") + } else { + iwNormFun <- msPurity::iwNormGauss( + minOff = -as.numeric(opt$minOffset), + maxOff = as.numeric(opt$maxOffset) + ) } -}else if (opt$iwNorm == "rcosine") { +} else if (opt$iwNorm == "rcosine") { iwNorm <- TRUE if (is.null(opt$minOffset) || is.null(opt$maxOffset)) { - print("User has to define offsets if using R-cosine normalisation") - }else{ - iwNormFun <- msPurity::iwNormRcosine(minOff = -as.numeric(opt$minOffset), - maxOff = as.numeric(opt$maxOffset)) + print("User has to define offsets if using R-cosine normalisation") + } else { + iwNormFun <- msPurity::iwNormRcosine( + minOff = -as.numeric(opt$minOffset), + maxOff = as.numeric(opt$maxOffset) + ) } -}else if (opt$iwNorm == "QE5") { +} else if (opt$iwNorm == "QE5") { iwNorm <- TRUE iwNormFun <- msPurity::iwNormQE.5() } @@ -53,27 +57,27 @@ if (is.null(opt$minOffset) || is.null(opt$maxOffset)) { offsets <- NA -}else{ +} else { offsets <- as.numeric(c(opt$minOffset, opt$maxOffset)) } if (is.null(opt$mostIntense)) { mostIntense <- FALSE -}else{ +} else { mostIntense <- TRUE } if (is.null(opt$nearest)) { nearest <- FALSE -}else{ +} else { nearest <- TRUE } if (is.null(opt$plotP)) { plotP <- FALSE plotdir <- NULL -}else{ +} else { plotP <- TRUE plotdir <- opt$out_dir } @@ -81,32 +85,34 @@ if (is.null(opt$isotope_matrix)) { im <- NULL -}else{ +} else { im <- read.table(opt$isotope_matrix, - header = TRUE, sep = "\t", stringsAsFactors = FALSE) + header = TRUE, sep = "\t", stringsAsFactors = FALSE + ) } if (is.null(opt$exclude_isotopes)) { isotopes <- FALSE -}else{ +} else { isotopes <- TRUE } pa <- msPurity::purityA(filepaths, - cores = opt$cores, - mostIntense = mostIntense, - nearest = nearest, - offsets = offsets, - plotP = plotP, - plotdir = plotdir, - interpol = "linear", - iwNorm = iwNorm, - iwNormFun = iwNormFun, - ilim = opt$ilim, - mzRback = "pwiz", - isotopes = isotopes, - im = im, - ppmInterp = opt$ppmInterp) + cores = opt$cores, + mostIntense = mostIntense, + nearest = nearest, + offsets = offsets, + plotP = plotP, + plotdir = plotdir, + interpol = "linear", + iwNorm = iwNorm, + iwNormFun = iwNormFun, + ilim = opt$ilim, + mzRback = "pwiz", + isotopes = isotopes, + im = im, + ppmInterp = opt$ppmInterp +) if (!is.null(opt$galaxy_names)) {
--- a/purityX.R Tue Feb 08 13:59:55 2022 +0000 +++ b/purityX.R Wed Jun 12 16:05:52 2024 +0000 @@ -22,7 +22,7 @@ make_option("--galaxy_files", type = "character"), make_option("--choose_class", type = "character"), make_option("--ignore_files", type = "character"), - make_option("--rtraw_columns", action = "store_true") + make_option("--rtraw_columns", action = "store_true") ) @@ -31,9 +31,9 @@ if (!is.null(opt$xgroups)) { - xgroups <- as.numeric(strsplit(opt$xgroups, ",")[[1]]) -}else{ - xgroups <- NULL + xgroups <- as.numeric(strsplit(opt$xgroups, ",")[[1]]) +} else { + xgroups <- NULL } @@ -44,55 +44,75 @@ } if (is.null(opt$isotope_matrix)) { - im <- NULL -}else{ - im <- read.table(opt$isotope_matrix, - header = TRUE, sep = "\t", stringsAsFactors = FALSE) + im <- NULL +} else { + im <- read.table(opt$isotope_matrix, + header = TRUE, sep = "\t", stringsAsFactors = FALSE + ) } if (is.null(opt$exclude_isotopes)) { - isotopes <- FALSE -}else{ - isotopes <- TRUE + isotopes <- FALSE +} else { + isotopes <- TRUE } if (is.null(opt$rtraw_columns)) { - rtraw_columns <- FALSE -}else{ - rtraw_columns <- TRUE + rtraw_columns <- FALSE +} else { + rtraw_columns <- TRUE } loadRData <- function(rdata_path, xset_name) { -#loads an RData file, and returns the named xset object if it is there - load(rdata_path) - return(get(ls()[ls() == xset_name])) + # loads an RData file, and returns the named xset object if it is there + load(rdata_path) + return(get(ls()[ls() == xset_name])) +} + + + + +getxcmsSetObject <- function(xobject) { + # XCMS 1.x + if (class(xobject) == "xcmsSet") { + return(xobject) + } + # XCMS 3.x + if (class(xobject) == "XCMSnExp") { + # Get the legacy xcmsSet object + suppressWarnings(xset <- as(xobject, "xcmsSet")) + sampclass(xset) <- xset@phenoData$sample_group + return(xset) + } } target_obj <- loadRData(opt$xset_path, opt$rdata_name) if (opt$camera_xcms == "camera") { - xset <- target_obj@xcmsSet -}else{ - xset <- target_obj + xset <- target_obj@xcmsSet +} else { + xset <- target_obj } +xset <- getxcmsSetObject(xset) + print(xset) minOffset <- as.numeric(opt$minOffset) maxOffset <- as.numeric(opt$maxOffset) if (opt$iwNorm == "none") { - iwNorm <- FALSE - iwNormFun <- NULL -}else if (opt$iwNorm == "gauss") { - iwNorm <- TRUE - iwNormFun <- msPurity::iwNormGauss(minOff = -minOffset, maxOff = maxOffset) -}else if (opt$iwNorm == "rcosine") { - iwNorm <- TRUE - iwNormFun <- msPurity::iwNormRcosine(minOff = -minOffset, maxOff = maxOffset) -}else if (opt$iwNorm == "QE5") { - iwNorm <- TRUE - iwNormFun <- msPurity::iwNormQE.5() + iwNorm <- FALSE + iwNormFun <- NULL +} else if (opt$iwNorm == "gauss") { + iwNorm <- TRUE + iwNormFun <- msPurity::iwNormGauss(minOff = -minOffset, maxOff = maxOffset) +} else if (opt$iwNorm == "rcosine") { + iwNorm <- TRUE + iwNormFun <- msPurity::iwNormRcosine(minOff = -minOffset, maxOff = maxOffset) +} else if (opt$iwNorm == "QE5") { + iwNorm <- TRUE + iwNormFun <- msPurity::iwNormQE.5() } print(xset@filepaths) @@ -105,13 +125,13 @@ original_filenames <- basename(xset@filepaths) update_idx <- match(updated_filenames, original_filenames) - if (!is.null(opt$galaxy_files)) { - galaxy_files <- trimws(strsplit(opt$galaxy_files, ",")[[1]]) - galaxy_files <- galaxy_files[galaxy_files != ""] - xset@filepaths <- galaxy_files[update_idx] - }else{ - xset@filepaths <- updated_filepaths[update_idx] - } + if (!is.null(opt$galaxy_files)) { + galaxy_files <- trimws(strsplit(opt$galaxy_files, ",")[[1]]) + galaxy_files <- galaxy_files[galaxy_files != ""] + xset@filepaths <- galaxy_files[update_idx] + } else { + xset@filepaths <- updated_filepaths[update_idx] + } } if (!is.null(opt$choose_class)) { @@ -121,7 +141,7 @@ print("choose class") print(ignore_files_class) -}else{ +} else { ignore_files_class <- NA } @@ -132,37 +152,40 @@ ignore_files <- unique(c(ignore_files, ignore_files_class)) ignore_files <- ignore_files[ignore_files != ""] -}else{ +} else { if (anyNA(ignore_files_class)) { ignore_files <- NULL - }else{ + } else { ignore_files <- ignore_files_class } - } print("ignore_files") print(ignore_files) -ppLCMS <- msPurity::purityX(xset = xset, - offsets = c(minOffset, maxOffset), - cores = opt$cores, - xgroups = xgroups, - purityType = opt$purityType, - ilim = opt$ilim, - isotopes = isotopes, - im = im, - iwNorm = iwNorm, - iwNormFun = iwNormFun, - singleFile = opt$singleFile, - fileignore = ignore_files, - rtrawColumns = rtraw_columns) +ppLCMS <- msPurity::purityX( + xset = xset, + offsets = c(minOffset, maxOffset), + cores = opt$cores, + xgroups = xgroups, + purityType = opt$purityType, + ilim = opt$ilim, + isotopes = isotopes, + im = im, + iwNorm = iwNorm, + iwNormFun = iwNormFun, + singleFile = opt$singleFile, + fileignore = ignore_files, + rtrawColumns = rtraw_columns +) dfp <- ppLCMS@predictions # to make compatable with deconrank -colnames(dfp)[colnames(dfp) == "grpid"] <- "peakID" +# (keep grpid for other compatibility) +dfp <- data.frame("peakID"=dfp$grpid, dfp) + colnames(dfp)[colnames(dfp) == "median"] <- "medianPurity" colnames(dfp)[colnames(dfp) == "mean"] <- "meanPurity" colnames(dfp)[colnames(dfp) == "sd"] <- "sdPurity"
--- a/test-data/combineAnnotations_combined_annotations.tsv Tue Feb 08 13:59:55 2022 +0000 +++ b/test-data/combineAnnotations_combined_annotations.tsv Wed Jun 12 16:05:52 2024 +0000 @@ -1,102 +1,106 @@ "grpid" "grp_name" "mz" "rt" "inchikey" "inchi" "inchikey" "inchikey1" "inchikey2" "inchikey3" "name" "exact_mass" "molecular_formula" "pubchem_cids" "kegg_cids" "kegg_brite" "kegg_drugs" "hmdb_ids" "hmdb_bio_custom_flag" "hmdb_drug_flag" "biosim_max_count" "biosim_hmdb_ids" "fragmentation_acquistion_num" "mean_precursor_ion_purity" "accession" "sirius_score" "sirius_wscore" "metfrag_score" "metfrag_wscore" "sm_score" "sm_wscore" "probmetab_score" "probmetab_wscore" "ms1_lookup_score" "ms1_lookup_wscore" "biosim_max_score" "biosim_wscore" "wscore" "rank" "adduct_overall" 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UHFFFAOYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" "ONIBWKKTOPOVIA-UHFFFAOYSA-N" "ONIBWKKTOPOVIA" "UHFFFAOYSA" "N" "DL-Proline" 115.063328534 "C5H9NO2" "614,25246272" "C16435" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 "CCMSLIB00000577898" "1.0" 0.2 0.9 0.18 0.87867085623127 0.263601256869381 0 0 0 0 1 0.25 0.893601256869381 1 "[M+H]+,M+H" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-AZXPZELESA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4+1" "ONIBWKKTOPOVIA-AZXPZELESA-N" "ONIBWKKTOPOVIA" "AZXPZELESA" "N" "" 116.066683369 "C5H9NO2" "10290769" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-N" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "N" "L-Pro" 115.063328534 "C5H9NO2" "145742,6971047" "C00148" "Compounds with biological roles [BR:br08001]" "D00035" "HMDB0000162" "True" "False" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GIZBTRSZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+2,2+2,3+2,4+2,5+2" "ONIBWKKTOPOVIA-GIZBTRSZSA-N" "ONIBWKKTOPOVIA" "GIZBTRSZSA" "N" "L-PROLINE, [U-14C]" 125.0795385 "C5H9NO2" "12210869" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GTTLGWSSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D,4+1,6+1/t1?,4-" "ONIBWKKTOPOVIA-GTTLGWSSSA-N" "ONIBWKKTOPOVIA" "GTTLGWSSSA" "N" "SCHEMBL16945363" 119.07334984 "C5H9NO2" "118264374" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-HOSYLAQJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5+1" "ONIBWKKTOPOVIA-HOSYLAQJSA-N" "ONIBWKKTOPOVIA" "HOSYLAQJSA" "N" "DL-Proline-1-13C" 116.066683369 "C5H9NO2" "59340910" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IDEBNGHGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-IDEBNGHGSA-N" "ONIBWKKTOPOVIA" "IDEBNGHGSA" "N" "SCHEMBL18875607" 121.0771376 "C5H9NO2" "129148531" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IXBOUXNVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i4+1" "ONIBWKKTOPOVIA-IXBOUXNVSA-N" "ONIBWKKTOPOVIA" "IXBOUXNVSA" "N" "" 116.066683369 "C5H9NO2" "100915807" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JGTYJTGKSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i6+1" "ONIBWKKTOPOVIA-JGTYJTGKSA-N" "ONIBWKKTOPOVIA" "JGTYJTGKSA" "N" "L-Proline-15N" 116.06036343 "C5H9NO2" "71310239" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JRGPAWSWSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1" "ONIBWKKTOPOVIA-JRGPAWSWSA-N" "ONIBWKKTOPOVIA" "JRGPAWSWSA" "N" "L-Proline-13C5" 120.08010271 "C5H9NO2" "71309553" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-LCBCNYHZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i4+1" "ONIBWKKTOPOVIA-LCBCNYHZSA-N" "ONIBWKKTOPOVIA" "LCBCNYHZSA" "N" "" 116.066683369 "C5H9NO2" "76973027" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OUBTZVSYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1" "ONIBWKKTOPOVIA-OUBTZVSYSA-N" "ONIBWKKTOPOVIA" "OUBTZVSYSA" "N" "DL-Proline-4-13C" 116.066683369 "C5H9NO2" "16217530" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OZJLVGIFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-OZJLVGIFSA-N" "ONIBWKKTOPOVIA" "OZJLVGIFSA" "N" "" 118.0670731 "C5H9NO2" "16054089" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PEPZRWDSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-PEPZRWDSSA-N" "ONIBWKKTOPOVIA" "PEPZRWDSSA" "N" "" 118.0670731 "C5H9NO2" "10701817" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PMCDIQQISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1T/t1?,4-" "ONIBWKKTOPOVIA-PMCDIQQISA-N" "ONIBWKKTOPOVIA" "PMCDIQQISA" "N" "" 117.072 "C5H9NO2" "101592209" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PTQBSOBMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i6+1" "ONIBWKKTOPOVIA-PTQBSOBMSA-N" "ONIBWKKTOPOVIA" "PTQBSOBMSA" "N" "SCHEMBL10141185" 116.06036343 "C5H9NO2" "59340908" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QRTGCQPVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i5+2" "ONIBWKKTOPOVIA-QRTGCQPVSA-N" "ONIBWKKTOPOVIA" "QRTGCQPVSA" "N" "SCHEMBL3091437" 117.06657052 "C5H9NO2" "12210872" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-RHRFEJLCSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5+2" "ONIBWKKTOPOVIA-RHRFEJLCSA-N" "ONIBWKKTOPOVIA" "RHRFEJLCSA" "N" "L-Proline-UL-14C hydrochloride, >=98% (Radiochemical Purity, HPLC), aqueous ethanol solution" 117.06657052 "C5H9NO2" "16219853" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-N" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "N" "(2R)-pyrrolidin-1-ium-2-carboxylate" 115.063 "C5H9NO2" "8988,6971012" "C00763" "Compounds with biological roles [BR:br08001]" "" "HMDB0003411" "True" "False" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SETFFETJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2+1,5+1" "ONIBWKKTOPOVIA-SETFFETJSA-N" "ONIBWKKTOPOVIA" "SETFFETJSA" "N" "" 117.0700382 "C5H9NO2" "44557099" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SFIIULIVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5-1" "ONIBWKKTOPOVIA-SFIIULIVSA-N" "ONIBWKKTOPOVIA" "SFIIULIVSA" "N" "AC1L9P11" 114.0747611 "C5H9NO2" "450588" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-TXZHAAMZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i5+1" "ONIBWKKTOPOVIA-TXZHAAMZSA-N" "ONIBWKKTOPOVIA" "TXZHAAMZSA" "N" "L-Proline-1-13C" 116.066683369 "C5H9NO2" "16217408" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VMGGCIAMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-VMGGCIAMSA-N" "ONIBWKKTOPOVIA" "VMGGCIAMSA" "N" "SCHEMBL18875489" 118.0670731 "C5H9NO2" "129148415" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VNFUZYCESA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i5+1" "ONIBWKKTOPOVIA-VNFUZYCESA-N" "ONIBWKKTOPOVIA" "VNFUZYCESA" "N" "D-Proline-1-13C" 116.066683369 "C5H9NO2" "71309447" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WAPLMMNXSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-WAPLMMNXSA-N" "ONIBWKKTOPOVIA" "WAPLMMNXSA" "N" "D-Proline-13C5,15N" 121.0771376 "C5H9NO2" "71751801" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WGGUOBTBSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i7+2" "ONIBWKKTOPOVIA-WGGUOBTBSA-N" "ONIBWKKTOPOVIA" "WGGUOBTBSA" "N" "" 117.06757353 "C5H9NO2" "58083591,123600984" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-XAFSXMPTSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-XAFSXMPTSA-N" "ONIBWKKTOPOVIA" "XAFSXMPTSA" "N" "L-Proline-13C5,15N" 121.0771376 "C5H9NO2" "71310238" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-O" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "O" "" 116.071153566 "C5H10NO2+" "5460775,68326741,135040994" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-ITEPJMEFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D/t3-,4+/m1" "ONIBWKKTOPOVIA-ITEPJMEFSA-N" "ONIBWKKTOPOVIA" "ITEPJMEFSA" "N" "" 116.06960528 "C5H9NO2" "10630463" "" "" "" "" "" "" 32 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KRGXXEMVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D/t2?,4-" "ONIBWKKTOPOVIA-KRGXXEMVSA-N" "ONIBWKKTOPOVIA" "KRGXXEMVSA" "N" "" 116.07 "C5H9NO2" "25240454" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OFHXNXSMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D/t2-,4-" "ONIBWKKTOPOVIA-OFHXNXSMSA-N" "ONIBWKKTOPOVIA" "OFHXNXSMSA" "N" "" 116.06960528 "C5H9NO2" "10855425" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QOOYSLLASA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D/t3?,4-" "ONIBWKKTOPOVIA-QOOYSLLASA-N" "ONIBWKKTOPOVIA" "QOOYSLLASA" "N" "" 116.07 "C5H9NO2" "42621034" "" "" "" "" "" "" 32 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QYKNYGDISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4D" "ONIBWKKTOPOVIA-QYKNYGDISA-N" "ONIBWKKTOPOVIA" "QYKNYGDISA" "N" "DL-Proline-2-d1" 116.06960528 "C5H9NO2" "59340909" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UHFFFAOYSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1" "ONIBWKKTOPOVIA-UHFFFAOYSA-O" "ONIBWKKTOPOVIA" "UHFFFAOYSA" "O" "SCHEMBL20723608" 116.071153566 "C5H10NO2+" "5231966,77479960" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GDYNRSRVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1T,2T/t1?,2?,4-" "ONIBWKKTOPOVIA-GDYNRSRVSA-N" "ONIBWKKTOPOVIA" "GDYNRSRVSA" "N" "3,4-bistritioproline" 119.079777033 "C5H9NO2" "12210873" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-HRCSTIOUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/t2-,4+/m1" "ONIBWKKTOPOVIA-HRCSTIOUSA-N" "ONIBWKKTOPOVIA" "HRCSTIOUSA" "N" "" 117.075882026 "C5H9NO2" "11499207" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JQZHSJCGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2T,4T/t2?,4-" "ONIBWKKTOPOVIA-JQZHSJCGSA-N" "ONIBWKKTOPOVIA" "JQZHSJCGSA" "N" "" 119.079777033 "C5H9NO2" "12210870" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PEPZRWDSSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-PEPZRWDSSA-O" "ONIBWKKTOPOVIA" "PEPZRWDSSA" "O" "" 119.07489813 "C5H10NO2+" "10701816" "" "" "" "" "" "" 27 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QDNHWIQGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1D,2D" "ONIBWKKTOPOVIA-QDNHWIQGSA-N" "ONIBWKKTOPOVIA" "QDNHWIQGSA" "N" "SCHEMBL11723704" 117.075882026 "C5H9NO2" "88822950" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-RVQWGROCSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1T,2T" "ONIBWKKTOPOVIA-RVQWGROCSA-N" "ONIBWKKTOPOVIA" "RVQWGROCSA" "N" "SCHEMBL11719819" 119.079777033 "C5H9NO2" "88822544" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-O" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "O" "D-prolinium" 116.071153566 "C5H10NO2+" "5460772" "" "" "" "" "" "" 27 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SRVZCWNMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/t2?,4-" "ONIBWKKTOPOVIA-SRVZCWNMSA-N" "ONIBWKKTOPOVIA" "SRVZCWNMSA" "N" "" 117.076 "C5H9NO2" "25240677" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WRHOHBQNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D/t1?,2?,4-" "ONIBWKKTOPOVIA-WRHOHBQNSA-N" "ONIBWKKTOPOVIA" "WRHOHBQNSA" "N" "SCHEMBL11723699" 117.076 "C5H9NO2" "12210862" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DGLZGNQDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1-,2+,3-,4+/m1" "ONIBWKKTOPOVIA-DGLZGNQDSA-N" "ONIBWKKTOPOVIA" "DGLZGNQDSA" "N" "" 118.082158771 "C5H9NO2" "11051626" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FMMSUUDPSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D2" "ONIBWKKTOPOVIA-FMMSUUDPSA-N" "ONIBWKKTOPOVIA" "FMMSUUDPSA" "N" "3,3-dideuteroproline" 117.075882026 "C5H9NO2" "102187625" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KIZNEYSQSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D2,4D" "ONIBWKKTOPOVIA-KIZNEYSQSA-N" "ONIBWKKTOPOVIA" "KIZNEYSQSA" "N" "L-Proline-2,5,5-d3" 118.082158771 "C5H9NO2" "89872831" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-LTDLRDEHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i3D2,4D" "ONIBWKKTOPOVIA-LTDLRDEHSA-N" "ONIBWKKTOPOVIA" "LTDLRDEHSA" "N" "L-Proline-2,5,5-d3, 98 atom % D, 97%" 118.082158771 "C5H9NO2" "124202871" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OHMILCFJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1-,2+,3+,4+/m1" "ONIBWKKTOPOVIA-OHMILCFJSA-N" "ONIBWKKTOPOVIA" "OHMILCFJSA" "N" "" 118.082158771 "C5H9NO2" "25241136" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PPHVBSBQSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3+1D2" "ONIBWKKTOPOVIA-PPHVBSBQSA-N" "ONIBWKKTOPOVIA" "PPHVBSBQSA" "N" "" 118.079236861 "C5H9NO2" "101255034" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VSDVZINISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1?,2?,3?,4-" "ONIBWKKTOPOVIA-VSDVZINISA-N" "ONIBWKKTOPOVIA" "VSDVZINISA" "N" "" 118.082 "C5H9NO2" "25240827" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DYCDLGHISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i/hD" "ONIBWKKTOPOVIA-DYCDLGHISA-N" "ONIBWKKTOPOVIA" "DYCDLGHISA" "N" "SCHEMBL2756286" 116.06960528 "C5H9NO2" "87431337" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FQXRHUMFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i/hD" "ONIBWKKTOPOVIA-FQXRHUMFSA-N" "ONIBWKKTOPOVIA" "FQXRHUMFSA" "N" "deutero-d-proline" 116.06960528 "C5H9NO2" "129689560" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FVSUZMELSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hT" "ONIBWKKTOPOVIA-FVSUZMELSA-N" "ONIBWKKTOPOVIA" "FVSUZMELSA" "N" "" 117.071552784 "C5H9NO2" "54159348" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-YZRVCBOHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hD" "ONIBWKKTOPOVIA-YZRVCBOHSA-N" "ONIBWKKTOPOVIA" "YZRVCBOHSA" "N" "deuteroproline" 116.06960528 "C5H9NO2" "12210865" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-M" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "M" "L-prolinate" 114.055503502 "C5H8NO2-" "5460776" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8621 0.215525 0.415525 7 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-M" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "M" "(2R)-pyrrolidine-2-carboxylate" 114.055503502 "C5H8NO2-" "5460773" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8621 0.215525 0.415525 7 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UHFFFAOYSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1" "ONIBWKKTOPOVIA-UHFFFAOYSA-M" "ONIBWKKTOPOVIA" "UHFFFAOYSA" "M" "pyrrolidine-2-carboxylate" 114.055503502 "C5H8NO2-" "5460770" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8621 0.215525 0.415525 7 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BFEYZEMLSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D2,3D2,4D" "ONIBWKKTOPOVIA-BFEYZEMLSA-N" "ONIBWKKTOPOVIA" "BFEYZEMLSA" "N" "" 122.107265755 "C5H9NO2" "102351655" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BQNZLWMBSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/hD/t2?,4-" "ONIBWKKTOPOVIA-BQNZLWMBSA-N" "ONIBWKKTOPOVIA" "BQNZLWMBSA" "N" "d3-proline" 118.082158771 "C5H9NO2" "134818146" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BWEKNVLDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1D2,2+1D2,3+1D2,4+1D,5+1,6+1" "ONIBWKKTOPOVIA-BWEKNVLDSA-N" "ONIBWKKTOPOVIA" "BWEKNVLDSA" "N" "SCHEMBL18875490" 128.12107483 "C5H9NO2" "129148416" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DHWWSWJHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D2,2+1D2,3+1D2,4+1D,5+1" "ONIBWKKTOPOVIA-DHWWSWJHSA-N" "ONIBWKKTOPOVIA" "DHWWSWJHSA" "N" "" 127.12403993 "C5H9NO2" "101520009" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IJDGHPMYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D,3D/t2?,3?,4-" "ONIBWKKTOPOVIA-IJDGHPMYSA-N" "ONIBWKKTOPOVIA" "IJDGHPMYSA" "N" "" 119.088435517 "C5H9NO2" "57616909" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JUYFNQAYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hTD" "ONIBWKKTOPOVIA-JUYFNQAYSA-N" "ONIBWKKTOPOVIA" "JUYFNQAYSA" "N" "SCHEMBL13117730" 118.077829529 "C5H9NO2" "59539825" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KICNZHNUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hD2" "ONIBWKKTOPOVIA-KICNZHNUSA-N" "ONIBWKKTOPOVIA" "KICNZHNUSA" "N" "" 117.075882026 "C5H9NO2" "102018542" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OHXCBXKRSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D,3D/t2-,3+,4-" "ONIBWKKTOPOVIA-OHXCBXKRSA-N" "ONIBWKKTOPOVIA" "OHXCBXKRSA" "N" "SCHEMBL12305730" 119.088435517 "C5H9NO2" "88901888" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OXZJVQSUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D2,2+1D2,3+1D2,4+1D,5+1,6+1" "ONIBWKKTOPOVIA-OXZJVQSUSA-N" "ONIBWKKTOPOVIA" "OXZJVQSUSA" "N" "L-Proline-13C5,15N,2,3,3,4,4,5,5-d7, 98 atom % D, 98 atom % 15N, 99 atom % 13C, 95% (CP)" 128.12107483 "C5H9NO2" "124202790" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OYYOGNGZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D2,3D2/t1-,4-" "ONIBWKKTOPOVIA-OYYOGNGZSA-N" "ONIBWKKTOPOVIA" "OYYOGNGZSA" "N" "SCHEMBL16945378" 120.094712263 "C5H9NO2" "118264386" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PJDIGCCDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i1D2,2D2,3D2,4D" "ONIBWKKTOPOVIA-PJDIGCCDSA-N" "ONIBWKKTOPOVIA" "PJDIGCCDSA" "N" "" 122.107265755 "C5H9NO2" "76974064" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QQTTXZKSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+0D2,2+1D,3+1D,4+1,5+1,6+1/t2-,3+,4-" "ONIBWKKTOPOVIA-QQTTXZKSSA-N" "ONIBWKKTOPOVIA" "QQTTXZKSSA" "N" "SCHEMBL12305746" 124.09888975 "C5H9NO2" "88901902" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QSBWZAQZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+0D2,2+1D,3+1D,4+1,5+1,6+1/t2?,3?,4-" "ONIBWKKTOPOVIA-QSBWZAQZSA-N" "ONIBWKKTOPOVIA" "QSBWZAQZSA" "N" "" 124.099 "C5H9NO2" "57616916" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SLJODTCNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D2/t1-,2+,4+/m1" "ONIBWKKTOPOVIA-SLJODTCNSA-N" "ONIBWKKTOPOVIA" "SLJODTCNSA" "N" "SCHEMBL12305738" 119.088435517 "C5H9NO2" "88901895" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 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"Pyrrolidine-2,2,3,3,4,4,5,5-d8" 79.123713262 "C4H9N" "12196044" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8 0.2 0.2 16 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-HJOWPTDZSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2,3D,4D2/hD" "RWRDLPDLKQPQOW-HJOWPTDZSA-N" "RWRDLPDLKQPQOW" "HJOWPTDZSA" "N" "pyrrolidine-d8" 79.123713262 "C4H9N" "129715569" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.7143 0.178575 0.178575 17 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-KLRAWXKOSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2,3D2,4D2/hD" "RWRDLPDLKQPQOW-KLRAWXKOSA-N" "RWRDLPDLKQPQOW" "KLRAWXKOSA" "N" "" 80.12999001 "C4H9N" "60135501" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.7143 0.178575 0.178575 17 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "MWFMGBPGAXYFAR-UHFFFAOYSA-N" "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3" "MWFMGBPGAXYFAR-UHFFFAOYSA-N" "MWFMGBPGAXYFAR" "UHFFFAOYSA" "N" "ACETONE CYANOHYDRIN" 85.05276385 "C4H7NO" "6406" "C02659" "" "" "HMDB0060427" "False" "False" 0 "HMDB0031456" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 0.6923 0.173075 0.173075 18 "[M+H]+" -12 "M116T48" 116.070597631071 47.7346706134597 "RRUDCFGSUDOHDG-UHFFFAOYSA-N" "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" "RRUDCFGSUDOHDG-UHFFFAOYSA-N" "RRUDCFGSUDOHDG" "UHFFFAOYSA" "N" "acetohydroxamic acid" 75.032028405 "C2H5NO2" "1990" "C06808" "Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]" "D00220" "HMDB0014691" "False" "True" 0 "HMDB0003338" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 0.5455 0.136375 0.136375 19 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-N" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "N" "L-Pro" 115.063328534 "C5H9NO2" "145742,6971047" "C00148" "Compounds with biological roles [BR:br08001]" "D00035" "HMDB0000162" "True" "False" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 1 0.05 1 0.25 0.5 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-N" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "N" "(2R)-pyrrolidin-1-ium-2-carboxylate" 115.063 "C5H9NO2" "8988,6971012" "C00763" "Compounds with biological roles [BR:br08001]" "" "HMDB0003411" "True" "False" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 1 0.05 1 0.25 0.5 2 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-AZXPZELESA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4+1" "ONIBWKKTOPOVIA-AZXPZELESA-N" "ONIBWKKTOPOVIA" "AZXPZELESA" "N" "" 116.066683369 "C5H9NO2" "10290769" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GIZBTRSZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+2,2+2,3+2,4+2,5+2" "ONIBWKKTOPOVIA-GIZBTRSZSA-N" "ONIBWKKTOPOVIA" "GIZBTRSZSA" "N" "L-PROLINE, [U-14C]" 125.0795385 "C5H9NO2" "12210869" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GTTLGWSSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D,4+1,6+1/t1?,4-" "ONIBWKKTOPOVIA-GTTLGWSSSA-N" "ONIBWKKTOPOVIA" "GTTLGWSSSA" "N" "SCHEMBL16945363" 119.07334984 "C5H9NO2" "118264374" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-HOSYLAQJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5+1" "ONIBWKKTOPOVIA-HOSYLAQJSA-N" "ONIBWKKTOPOVIA" "HOSYLAQJSA" "N" "DL-Proline-1-13C" 116.066683369 "C5H9NO2" "59340910" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IDEBNGHGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-IDEBNGHGSA-N" "ONIBWKKTOPOVIA" "IDEBNGHGSA" "N" "SCHEMBL18875607" 121.0771376 "C5H9NO2" "129148531" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IXBOUXNVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i4+1" "ONIBWKKTOPOVIA-IXBOUXNVSA-N" "ONIBWKKTOPOVIA" "IXBOUXNVSA" "N" "" 116.066683369 "C5H9NO2" "100915807" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JGTYJTGKSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i6+1" "ONIBWKKTOPOVIA-JGTYJTGKSA-N" "ONIBWKKTOPOVIA" "JGTYJTGKSA" "N" "L-Proline-15N" 116.06036343 "C5H9NO2" "71310239" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JRGPAWSWSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1" "ONIBWKKTOPOVIA-JRGPAWSWSA-N" "ONIBWKKTOPOVIA" "JRGPAWSWSA" "N" "L-Proline-13C5" 120.08010271 "C5H9NO2" "71309553" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-LCBCNYHZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i4+1" "ONIBWKKTOPOVIA-LCBCNYHZSA-N" "ONIBWKKTOPOVIA" "LCBCNYHZSA" "N" "" 116.066683369 "C5H9NO2" "76973027" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OUBTZVSYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1" "ONIBWKKTOPOVIA-OUBTZVSYSA-N" "ONIBWKKTOPOVIA" "OUBTZVSYSA" "N" "DL-Proline-4-13C" 116.066683369 "C5H9NO2" "16217530" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OZJLVGIFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-OZJLVGIFSA-N" "ONIBWKKTOPOVIA" "OZJLVGIFSA" "N" "" 118.0670731 "C5H9NO2" "16054089" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PEPZRWDSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-PEPZRWDSSA-N" "ONIBWKKTOPOVIA" "PEPZRWDSSA" "N" "" 118.0670731 "C5H9NO2" "10701817" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PMCDIQQISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1T/t1?,4-" "ONIBWKKTOPOVIA-PMCDIQQISA-N" "ONIBWKKTOPOVIA" "PMCDIQQISA" "N" "" 117.072 "C5H9NO2" "101592209" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PTQBSOBMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i6+1" "ONIBWKKTOPOVIA-PTQBSOBMSA-N" "ONIBWKKTOPOVIA" "PTQBSOBMSA" "N" "SCHEMBL10141185" 116.06036343 "C5H9NO2" "59340908" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QRTGCQPVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i5+2" "ONIBWKKTOPOVIA-QRTGCQPVSA-N" "ONIBWKKTOPOVIA" "QRTGCQPVSA" "N" "SCHEMBL3091437" 117.06657052 "C5H9NO2" "12210872" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-RHRFEJLCSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5+2" "ONIBWKKTOPOVIA-RHRFEJLCSA-N" "ONIBWKKTOPOVIA" "RHRFEJLCSA" "N" "L-Proline-UL-14C hydrochloride, >=98% (Radiochemical Purity, HPLC), aqueous ethanol solution" 117.06657052 "C5H9NO2" "16219853" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SETFFETJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2+1,5+1" "ONIBWKKTOPOVIA-SETFFETJSA-N" "ONIBWKKTOPOVIA" "SETFFETJSA" "N" "" 117.0700382 "C5H9NO2" "44557099" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SFIIULIVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5-1" "ONIBWKKTOPOVIA-SFIIULIVSA-N" "ONIBWKKTOPOVIA" "SFIIULIVSA" "N" "AC1L9P11" 114.0747611 "C5H9NO2" "450588" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-TXZHAAMZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i5+1" "ONIBWKKTOPOVIA-TXZHAAMZSA-N" "ONIBWKKTOPOVIA" "TXZHAAMZSA" "N" "L-Proline-1-13C" 116.066683369 "C5H9NO2" "16217408" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VMGGCIAMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-VMGGCIAMSA-N" "ONIBWKKTOPOVIA" "VMGGCIAMSA" "N" "SCHEMBL18875489" 118.0670731 "C5H9NO2" "129148415" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VNFUZYCESA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i5+1" "ONIBWKKTOPOVIA-VNFUZYCESA-N" "ONIBWKKTOPOVIA" "VNFUZYCESA" "N" "D-Proline-1-13C" 116.066683369 "C5H9NO2" "71309447" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WAPLMMNXSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-WAPLMMNXSA-N" "ONIBWKKTOPOVIA" "WAPLMMNXSA" "N" "D-Proline-13C5,15N" 121.0771376 "C5H9NO2" "71751801" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WGGUOBTBSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i7+2" "ONIBWKKTOPOVIA-WGGUOBTBSA-N" "ONIBWKKTOPOVIA" "WGGUOBTBSA" "N" "" 117.06757353 "C5H9NO2" "58083591,123600984" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-XAFSXMPTSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-XAFSXMPTSA-N" "ONIBWKKTOPOVIA" "XAFSXMPTSA" "N" "L-Proline-13C5,15N" 121.0771376 "C5H9NO2" "71310238" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 3 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-O" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "O" "" 116.071153566 "C5H10NO2+" "5460775,68326741,135040994" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-ITEPJMEFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D/t3-,4+/m1" "ONIBWKKTOPOVIA-ITEPJMEFSA-N" "ONIBWKKTOPOVIA" "ITEPJMEFSA" "N" "" 116.06960528 "C5H9NO2" "10630463" "" "" "" "" "" "" 32 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KRGXXEMVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D/t2?,4-" "ONIBWKKTOPOVIA-KRGXXEMVSA-N" "ONIBWKKTOPOVIA" "KRGXXEMVSA" "N" "" 116.07 "C5H9NO2" "25240454" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OFHXNXSMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D/t2-,4-" "ONIBWKKTOPOVIA-OFHXNXSMSA-N" "ONIBWKKTOPOVIA" "OFHXNXSMSA" "N" "" 116.06960528 "C5H9NO2" "10855425" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QOOYSLLASA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D/t3?,4-" "ONIBWKKTOPOVIA-QOOYSLLASA-N" "ONIBWKKTOPOVIA" "QOOYSLLASA" "N" "" 116.07 "C5H9NO2" "42621034" "" "" "" "" "" "" 32 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QYKNYGDISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4D" "ONIBWKKTOPOVIA-QYKNYGDISA-N" "ONIBWKKTOPOVIA" "QYKNYGDISA" "N" "DL-Proline-2-d1" 116.06960528 "C5H9NO2" "59340909" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UHFFFAOYSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1" "ONIBWKKTOPOVIA-UHFFFAOYSA-O" "ONIBWKKTOPOVIA" "UHFFFAOYSA" "O" "SCHEMBL20723608" 116.071153566 "C5H10NO2+" "5231966,77479960" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 4 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GDYNRSRVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1T,2T/t1?,2?,4-" "ONIBWKKTOPOVIA-GDYNRSRVSA-N" "ONIBWKKTOPOVIA" "GDYNRSRVSA" "N" "3,4-bistritioproline" 119.079777033 "C5H9NO2" "12210873" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-HRCSTIOUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/t2-,4+/m1" "ONIBWKKTOPOVIA-HRCSTIOUSA-N" "ONIBWKKTOPOVIA" "HRCSTIOUSA" "N" "" 117.075882026 "C5H9NO2" "11499207" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JQZHSJCGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2T,4T/t2?,4-" "ONIBWKKTOPOVIA-JQZHSJCGSA-N" "ONIBWKKTOPOVIA" "JQZHSJCGSA" "N" "" 119.079777033 "C5H9NO2" "12210870" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PEPZRWDSSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-PEPZRWDSSA-O" "ONIBWKKTOPOVIA" "PEPZRWDSSA" "O" "" 119.07489813 "C5H10NO2+" "10701816" "" "" "" "" "" "" 27 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QDNHWIQGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1D,2D" "ONIBWKKTOPOVIA-QDNHWIQGSA-N" "ONIBWKKTOPOVIA" "QDNHWIQGSA" "N" "SCHEMBL11723704" 117.075882026 "C5H9NO2" "88822950" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-RVQWGROCSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1T,2T" "ONIBWKKTOPOVIA-RVQWGROCSA-N" "ONIBWKKTOPOVIA" "RVQWGROCSA" "N" "SCHEMBL11719819" 119.079777033 "C5H9NO2" "88822544" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-O" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "O" "D-prolinium" 116.071153566 "C5H10NO2+" "5460772" "" "" "" "" "" "" 27 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SRVZCWNMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/t2?,4-" "ONIBWKKTOPOVIA-SRVZCWNMSA-N" "ONIBWKKTOPOVIA" "SRVZCWNMSA" "N" "" 117.076 "C5H9NO2" "25240677" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WRHOHBQNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D/t1?,2?,4-" "ONIBWKKTOPOVIA-WRHOHBQNSA-N" "ONIBWKKTOPOVIA" "WRHOHBQNSA" "N" "SCHEMBL11723699" 117.076 "C5H9NO2" "12210862" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 5 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DGLZGNQDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1-,2+,3-,4+/m1" "ONIBWKKTOPOVIA-DGLZGNQDSA-N" "ONIBWKKTOPOVIA" "DGLZGNQDSA" "N" "" 118.082158771 "C5H9NO2" "11051626" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 6 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FMMSUUDPSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D2" "ONIBWKKTOPOVIA-FMMSUUDPSA-N" "ONIBWKKTOPOVIA" "FMMSUUDPSA" "N" "3,3-dideuteroproline" 117.075882026 "C5H9NO2" "102187625" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 6 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KIZNEYSQSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D2,4D" "ONIBWKKTOPOVIA-KIZNEYSQSA-N" "ONIBWKKTOPOVIA" "KIZNEYSQSA" "N" "L-Proline-2,5,5-d3" 118.082158771 "C5H9NO2" "89872831" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 6 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-LTDLRDEHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i3D2,4D" "ONIBWKKTOPOVIA-LTDLRDEHSA-N" "ONIBWKKTOPOVIA" "LTDLRDEHSA" "N" "L-Proline-2,5,5-d3, 98 atom % D, 97%" 118.082158771 "C5H9NO2" "124202871" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 6 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OHMILCFJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1-,2+,3+,4+/m1" "ONIBWKKTOPOVIA-OHMILCFJSA-N" "ONIBWKKTOPOVIA" "OHMILCFJSA" "N" "" 118.082158771 "C5H9NO2" "25241136" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 6 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PPHVBSBQSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3+1D2" "ONIBWKKTOPOVIA-PPHVBSBQSA-N" "ONIBWKKTOPOVIA" "PPHVBSBQSA" "N" "" 118.079236861 "C5H9NO2" "101255034" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 6 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VSDVZINISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1?,2?,3?,4-" "ONIBWKKTOPOVIA-VSDVZINISA-N" "ONIBWKKTOPOVIA" "VSDVZINISA" "N" "" 118.082 "C5H9NO2" "25240827" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 6 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DYCDLGHISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i/hD" "ONIBWKKTOPOVIA-DYCDLGHISA-N" "ONIBWKKTOPOVIA" "DYCDLGHISA" "N" "SCHEMBL2756286" 116.06960528 "C5H9NO2" "87431337" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 7 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FQXRHUMFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i/hD" "ONIBWKKTOPOVIA-FQXRHUMFSA-N" "ONIBWKKTOPOVIA" "FQXRHUMFSA" "N" "deutero-d-proline" 116.06960528 "C5H9NO2" "129689560" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 7 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FVSUZMELSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hT" "ONIBWKKTOPOVIA-FVSUZMELSA-N" "ONIBWKKTOPOVIA" "FVSUZMELSA" "N" "" 117.071552784 "C5H9NO2" "54159348" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 7 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-YZRVCBOHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hD" "ONIBWKKTOPOVIA-YZRVCBOHSA-N" "ONIBWKKTOPOVIA" "YZRVCBOHSA" "N" "deuteroproline" 116.06960528 "C5H9NO2" "12210865" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 7 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-M" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "M" "L-prolinate" 114.055503502 "C5H8NO2-" "5460776" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8621 0.215525 0.415525 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-M" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "M" "(2R)-pyrrolidine-2-carboxylate" 114.055503502 "C5H8NO2-" "5460773" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8621 0.215525 0.415525 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UHFFFAOYSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1" "ONIBWKKTOPOVIA-UHFFFAOYSA-M" "ONIBWKKTOPOVIA" "UHFFFAOYSA" "M" "pyrrolidine-2-carboxylate" 114.055503502 "C5H8NO2-" "5460770" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8621 0.215525 0.415525 8 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BFEYZEMLSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D2,3D2,4D" "ONIBWKKTOPOVIA-BFEYZEMLSA-N" "ONIBWKKTOPOVIA" "BFEYZEMLSA" "N" "" 122.107265755 "C5H9NO2" "102351655" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BQNZLWMBSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/hD/t2?,4-" "ONIBWKKTOPOVIA-BQNZLWMBSA-N" "ONIBWKKTOPOVIA" "BQNZLWMBSA" "N" "d3-proline" 118.082158771 "C5H9NO2" "134818146" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BWEKNVLDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1D2,2+1D2,3+1D2,4+1D,5+1,6+1" "ONIBWKKTOPOVIA-BWEKNVLDSA-N" "ONIBWKKTOPOVIA" "BWEKNVLDSA" "N" "SCHEMBL18875490" 128.12107483 "C5H9NO2" "129148416" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DHWWSWJHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D2,2+1D2,3+1D2,4+1D,5+1" "ONIBWKKTOPOVIA-DHWWSWJHSA-N" "ONIBWKKTOPOVIA" "DHWWSWJHSA" "N" "" 127.12403993 "C5H9NO2" "101520009" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IJDGHPMYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D,3D/t2?,3?,4-" "ONIBWKKTOPOVIA-IJDGHPMYSA-N" "ONIBWKKTOPOVIA" "IJDGHPMYSA" "N" "" 119.088435517 "C5H9NO2" "57616909" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JUYFNQAYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hTD" "ONIBWKKTOPOVIA-JUYFNQAYSA-N" "ONIBWKKTOPOVIA" "JUYFNQAYSA" "N" "SCHEMBL13117730" 118.077829529 "C5H9NO2" "59539825" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KICNZHNUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hD2" "ONIBWKKTOPOVIA-KICNZHNUSA-N" "ONIBWKKTOPOVIA" "KICNZHNUSA" "N" "" 117.075882026 "C5H9NO2" "102018542" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OHXCBXKRSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D,3D/t2-,3+,4-" "ONIBWKKTOPOVIA-OHXCBXKRSA-N" "ONIBWKKTOPOVIA" "OHXCBXKRSA" "N" "SCHEMBL12305730" 119.088435517 "C5H9NO2" "88901888" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OXZJVQSUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D2,2+1D2,3+1D2,4+1D,5+1,6+1" "ONIBWKKTOPOVIA-OXZJVQSUSA-N" "ONIBWKKTOPOVIA" "OXZJVQSUSA" "N" "L-Proline-13C5,15N,2,3,3,4,4,5,5-d7, 98 atom % D, 98 atom % 15N, 99 atom % 13C, 95% (CP)" 128.12107483 "C5H9NO2" "124202790" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OYYOGNGZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D2,3D2/t1-,4-" "ONIBWKKTOPOVIA-OYYOGNGZSA-N" "ONIBWKKTOPOVIA" "OYYOGNGZSA" "N" "SCHEMBL16945378" 120.094712263 "C5H9NO2" "118264386" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PJDIGCCDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i1D2,2D2,3D2,4D" "ONIBWKKTOPOVIA-PJDIGCCDSA-N" "ONIBWKKTOPOVIA" "PJDIGCCDSA" "N" "" 122.107265755 "C5H9NO2" "76974064" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QQTTXZKSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+0D2,2+1D,3+1D,4+1,5+1,6+1/t2-,3+,4-" "ONIBWKKTOPOVIA-QQTTXZKSSA-N" "ONIBWKKTOPOVIA" "QQTTXZKSSA" "N" "SCHEMBL12305746" 124.09888975 "C5H9NO2" "88901902" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QSBWZAQZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+0D2,2+1D,3+1D,4+1,5+1,6+1/t2?,3?,4-" "ONIBWKKTOPOVIA-QSBWZAQZSA-N" "ONIBWKKTOPOVIA" "QSBWZAQZSA" "N" "" 124.099 "C5H9NO2" "57616916" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SLJODTCNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D2/t1-,2+,4+/m1" "ONIBWKKTOPOVIA-SLJODTCNSA-N" "ONIBWKKTOPOVIA" "SLJODTCNSA" "N" "SCHEMBL12305738" 119.088435517 "C5H9NO2" "88901895" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UBBKNGMPSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D2/t1?,2?,4-" "ONIBWKKTOPOVIA-UBBKNGMPSA-N" "ONIBWKKTOPOVIA" "UBBKNGMPSA" "N" "" 119.088435517 "C5H9NO2" "57616954" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VNEWRNQKSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1D2,2D2,3D2,4D" "ONIBWKKTOPOVIA-VNEWRNQKSA-N" "ONIBWKKTOPOVIA" "VNEWRNQKSA" "N" "" 122.107265755 "C5H9NO2" "122164811" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-XQRIOMIJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D,2+1D,3+1D2,4+1,5+1,6+1/t1?,2-,4-" "ONIBWKKTOPOVIA-XQRIOMIJSA-N" "ONIBWKKTOPOVIA" "XQRIOMIJSA" "N" "SCHEMBL12305778" 125.10224459 "C5H9NO2" "88901909" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-ZYXKZDFDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D,2+1D,3+1D2,4+1,5+1,6+1/t1?,2?,4-" "ONIBWKKTOPOVIA-ZYXKZDFDSA-N" "ONIBWKKTOPOVIA" "ZYXKZDFDSA" "N" "" 125.102 "C5H9NO2" "57616951" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 9 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" "IAZDPXIOMUYVGZ" "UHFFFAOYSA" "N" "dimethyl sulfoxide" 78.01393599 "C2H6OS" "679" "C11143" "Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]" "D01043" "HMDB0002151" "True" "True" 2 "HMDB0002151" "277,343,409,410" 0.99 NA "0" 0 0.8 0.16 0 0 0 0 0 0 1 0.25 0.41 10 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BBKVAIMGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1D2,2D2,3D,4D/hD" "ONIBWKKTOPOVIA-BBKVAIMGSA-N" "ONIBWKKTOPOVIA" "BBKVAIMGSA" "N" "" 122.107 "C5H9NO2" "131698612" "" "" "" "" "" "" 17 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.7778 0.19445 0.39445 11 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-YIKKUXJFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D2,3D,4D/hD/t3?,4-" "ONIBWKKTOPOVIA-YIKKUXJFSA-N" "ONIBWKKTOPOVIA" "YIKKUXJFSA" "N" "d7-proline" 122.107265755 "C5H9NO2" "129844038" "" "" "" "" "" "" 17 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.7778 0.19445 0.39445 11 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "ARJPPNFIEQKVBB-UHFFFAOYSA-N" "InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)" "ARJPPNFIEQKVBB-UHFFFAOYSA-N" "ARJPPNFIEQKVBB" "UHFFFAOYSA" "N" "3-acetamidopropanal" 115.063328534 "C5H9NO2" "5460495" "C18170" "" "" "HMDB0012880" "True" "False" 5 "HMDB0012880" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 1 0.05 1 0.25 0.3 12 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "FTWHFXMUJQRNBK-UHFFFAOYSA-N" "InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)" "FTWHFXMUJQRNBK-UHFFFAOYSA-N" "FTWHFXMUJQRNBK" "UHFFFAOYSA" "N" "4-amino-2-methylenebutanoic acid" 115.063328534 "C5H9NO2" "5318003" "" "" "" "HMDB0030409" "True" "False" 11 "HMDB0030409" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 1 0.05 1 0.25 0.3 12 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "OAICVXFJPJFONN-UHFFFAOYSA-N" "InChI=1S/P" "OAICVXFJPJFONN-UHFFFAOYSA-N" "OAICVXFJPJFONN" "UHFFFAOYSA" "N" "phosphorus" 30.973761999 "P" "5462309" "C06262" "" "" "HMDB0001315" "True" "True" 2 "HMDB0001315" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 1 0.05 1 0.25 0.3 12 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "VULIHENHKGDFAB-UHFFFAOYSA-N" "InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)" "VULIHENHKGDFAB-UHFFFAOYSA-N" "VULIHENHKGDFAB" "UHFFFAOYSA" "N" "5-Methoxypyrrolidin-2-one" 115.063328534 "C5H9NO2" "181561" "" "" "" "HMDB0034208" "True" "False" 1 "HMDB0034208" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 1 0.05 1 0.25 0.3 12 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "DHMQDGOQFOQNFH-UHFFFAOYSA-N" "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "DHMQDGOQFOQNFH-UHFFFAOYSA-N" "DHMQDGOQFOQNFH" "UHFFFAOYSA" "N" "2-azaniumylacetate" 75.032 "C2H5NO2" "750,5257127" "C00037" "Compounds with biological roles [BR:br08001]" "D00011" "HMDB0000123" "True" "False" 7 "HMDB0000123" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 13 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "HNJBEVLQSNELDL-UHFFFAOYSA-N" "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)" "HNJBEVLQSNELDL-UHFFFAOYSA-N" "HNJBEVLQSNELDL" "UHFFFAOYSA" "N" "2-Pyrrolidinone" 85.05276385 "C4H7NO" "12025" "" "" "" "HMDB0002039" "True" "False" 2 "HMDB0002039" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 13 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "QQZWEECEMNQSTG-UHFFFAOYSA-N" "InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3" "QQZWEECEMNQSTG-UHFFFAOYSA-N" "QQZWEECEMNQSTG" "UHFFFAOYSA" "N" "ETHYL NITRITE" 75.032028405 "C2H5NO2" "8026" "" "" "" "HMDB0031239" "True" "False" 2 "HMDB0031239" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 13 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-CNRUNOGKSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1T" "RWRDLPDLKQPQOW-CNRUNOGKSA-N" "RWRDLPDLKQPQOW" "CNRUNOGKSA" "N" "" 73.081723544 "C4H9N" "18440991" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 13 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-LBPDFUHNSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3+1" "RWRDLPDLKQPQOW-LBPDFUHNSA-N" "RWRDLPDLKQPQOW" "LBPDFUHNSA" "N" "" 72.077 "C4H9N" "11062297" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 13 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-MICDWDOJSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D" "RWRDLPDLKQPQOW-MICDWDOJSA-N" "RWRDLPDLKQPQOW" "MICDWDOJSA" "N" "" 72.08 "C4H9N" "12196046" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 13 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-UHFFFAOYSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" "RWRDLPDLKQPQOW-UHFFFAOYSA-N" "RWRDLPDLKQPQOW" "UHFFFAOYSA" "N" "PYRROLIDINE" 71.073499295 "C4H9N" "31268" "" "" "" "HMDB0031641" "True" "False" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 13 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-YZRHJBSPSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3+2" "RWRDLPDLKQPQOW-YZRHJBSPSA-N" "RWRDLPDLKQPQOW" "YZRHJBSPSA" "N" "" 73.077 "C4H9N" "53660610" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 13 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-UHFFFAOYSA-O" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1" "RWRDLPDLKQPQOW-UHFFFAOYSA-O" "RWRDLPDLKQPQOW" "UHFFFAOYSA" "O" "" 72.081324327 "C4H10N+" "3613359,20463768" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.9524 0.2381 0.2381 14 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-WFVSFCRTSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3D" "RWRDLPDLKQPQOW-WFVSFCRTSA-N" "RWRDLPDLKQPQOW" "WFVSFCRTSA" "N" "" 72.07977604 "C4H9N" "91312985" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.9524 0.2381 0.2381 14 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-DICFDUPASA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2" "RWRDLPDLKQPQOW-DICFDUPASA-N" "RWRDLPDLKQPQOW" "DICFDUPASA" "N" "" 73.086052786 "C4H9N" "57608708" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.9091 0.227275 0.227275 15 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-DYCDLGHISA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i/hD" "RWRDLPDLKQPQOW-DYCDLGHISA-N" "RWRDLPDLKQPQOW" "DYCDLGHISA" "N" "N-deuteropyrrolidine" 72.07977604 "C4H9N" "12196050" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8696 0.2174 0.2174 16 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-KHORGVISSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3D2,4D2" "RWRDLPDLKQPQOW-KHORGVISSA-N" "RWRDLPDLKQPQOW" "KHORGVISSA" "N" "ACM42403258" 75.098606278 "C4H9N" "12196049" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8696 0.2174 0.2174 16 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-MNYXATJNSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i/hT" "RWRDLPDLKQPQOW-MNYXATJNSA-N" "RWRDLPDLKQPQOW" "MNYXATJNSA" "N" "" 73.081723544 "C4H9N" "57750053" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8696 0.2174 0.2174 16 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-SMZGMGDZSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3D2" "RWRDLPDLKQPQOW-SMZGMGDZSA-N" "RWRDLPDLKQPQOW" "SMZGMGDZSA" "N" "" 73.086052786 "C4H9N" "57608710" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8696 0.2174 0.2174 16 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-LNLMKGTHSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2" "RWRDLPDLKQPQOW-LNLMKGTHSA-N" "RWRDLPDLKQPQOW" "LNLMKGTHSA" "N" "" 75.098606278 "C4H9N" "57608709" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8333 0.208325 0.208325 17 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-QAOQSSEZSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D,3D2" "RWRDLPDLKQPQOW-QAOQSSEZSA-N" "RWRDLPDLKQPQOW" "QAOQSSEZSA" "N" "" 74.092329532 "C4H9N" "90927493" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8 0.2 0.2 18 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-SVYQBANQSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2,3D2,4D2" "RWRDLPDLKQPQOW-SVYQBANQSA-N" "RWRDLPDLKQPQOW" "SVYQBANQSA" "N" "Pyrrolidine-2,2,3,3,4,4,5,5-d8" 79.123713262 "C4H9N" "12196044" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8 0.2 0.2 18 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-HJOWPTDZSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2,3D,4D2/hD" "RWRDLPDLKQPQOW-HJOWPTDZSA-N" "RWRDLPDLKQPQOW" "HJOWPTDZSA" "N" "pyrrolidine-d8" 79.123713262 "C4H9N" "129715569" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.7143 0.178575 0.178575 19 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-KLRAWXKOSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2,3D2,4D2/hD" "RWRDLPDLKQPQOW-KLRAWXKOSA-N" "RWRDLPDLKQPQOW" "KLRAWXKOSA" "N" "" 80.12999001 "C4H9N" "60135501" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.7143 0.178575 0.178575 19 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "MWFMGBPGAXYFAR-UHFFFAOYSA-N" "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3" "MWFMGBPGAXYFAR-UHFFFAOYSA-N" "MWFMGBPGAXYFAR" "UHFFFAOYSA" "N" "ACETONE CYANOHYDRIN" 85.05276385 "C4H7NO" "6406" "C02659" "" "" "HMDB0060427" "False" "False" 0 "HMDB0031456" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 0.6923 0.173075 0.173075 20 "[M+H]+" +12 "M116T48" 116.070597631071 47.7346706134597 "RRUDCFGSUDOHDG-UHFFFAOYSA-N" "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" "RRUDCFGSUDOHDG-UHFFFAOYSA-N" "RRUDCFGSUDOHDG" "UHFFFAOYSA" "N" "acetohydroxamic acid" 75.032028405 "C2H5NO2" "1990" "C06808" "Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]" "D00220" "HMDB0014691" "False" "True" 0 "HMDB0003338" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 0.5455 0.136375 0.136375 21 "[M+H]+" 27 "M132T74" 132.101827517612 73.554846736017 "AGPKZVBTJJNPAG-UHFFFAOYSA-N" "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" "AGPKZVBTJJNPAG-UHFFFAOYSA-N" "AGPKZVBTJJNPAG" "UHFFFAOYSA" "N" "2-ammonio-3-methylpentanoate" 131.09462866 "C6H13NO2" "791,57397079" "C16434" "" "" "HMDB0033923" "True" "False" 18 "HMDB0000172" "478,547,616,475,541,607" 1 "CE000616" "0" 0 0 0 0.940890528192141 0.282267158457642 0 0 0 0 1 0.25 0.532267158457642 1 "[M+H]+"
--- a/test-data/purityX_output.tsv Tue Feb 08 13:59:55 2022 +0000 +++ b/test-data/purityX_output.tsv Wed Jun 12 16:05:52 2024 +0000 @@ -0,0 +1,16 @@ +"peakID" "grpid" "meanPurity" "medianPurity" "sdPurity" "sdePurity" "cvPurity" "pknmPurity" "i" "mz" +1 1 1 1 0 0 0 1 61925043.3566382 102.091560881174 +2 2 1 1 0 0 0 1 25719001.4822415 103.054435681307 +3 3 1 1 0 0 0 1 3791623.64689146 103.094714179046 +4 4 1 1 0 0 0 1 701844279.87476 104.107044269271 +5 5 0.753862395887935 1 0.49227520822413 0.246137604112065 65.3004064016622 1 79111202.7215235 105.051698129502 +6 6 0.849777173964078 0.846538530688927 0.0251183222605269 0.0125591611302635 2.95587161318465 2 5735625.74118929 106.062931911485 +7 7 0.846273037079121 0.84212559075998 0.0578505242577427 0.0289252621288714 6.83591721856241 2.25 2124533.28227443 107.050950030548 +8 8 1 1 0 0 0 1 1965138.01789635 108.006429726299 +9 9 1 1 0 0 0 1 362848.770317471 108.055140508271 +10 10 1 1 0 0 0 1 25053032.2987587 110.071444659587 +11 11 0.657159557553984 0.66469615675609 0.396069303079897 0.198034651539948 60.269884007182 3 8168571.28564153 111.020205687498 +12 12 0.986752431352875 0.987973697141727 0.0154264299310987 0.00771321496554933 1.56335362761138 1.25 21655562.9118763 112.043935634745 +13 13 0.969931320369093 0.973488648484343 0.035202929071034 0.017601464535517 3.6294249223376 1.5 16160213.3493717 112.923083776231 +14 14 1 1 0 0 0 1 82880594.6142923 113.035283604395 +15 15 0.613847507731082 0.613847507731082 0.00533923101597845 0.0037754064577199 0.869797620538273 4 3386134.01927015 114.037770729384