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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/README.md Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,63 @@ +# isolab for Galaxy # + +This is Galaxy tool for R package +[IsotopicLabelling](https://github.com/RuggeroFerrazza/IsotopicLabelling) +which analyses mass spectrometric isotopic patterns obtained following +isotopic labelling experiments. For more details, see the +[IsotopicLabelling: an R package for the analysis of MS isotopic patterns of +labelled +analytes](https://academic.oup.com/bioinformatics/article/33/2/300/2525697). + +## Installation ## + +- Install [Galaxy](https://github.com/galaxyproject/galaxy) under Linux. + +- Install [conda](https://docs.conda.io/en/latest/miniconda.html) under + Linux. `conda` is used to install `requirements` of this tool. + +- Use `git` to clone this tool + + ```bash + git clone https://github.com/wanchanglin/isolab.git + ``` + +- Add this tool's location into Galaxy' tool config file: + `~/Galaxy/config/tool_conf.xml`. For example, one simplified + `tool_conf.xml` looks like: + + ```xml + <?xml version='1.0' encoding='utf-8'?> + <toolbox monitor="true"> + + <section id="getext" name="Get Data"> + <tool file="data_source/upload.xml" /> + </section> + + <section id="MyTools" name="My Tools"> + <tool file="/path/to/isolab/isolab.xml" /> + </section> + + </toolbox> + ``` + +- The Galaxy tool uses [R](https://cran.r-project.org/) packages `optparse`, + `WriteXLS` and `gsubfn`. All of these packages will be installed by + `conda` in its virtual environment. Two R packages `IsotopicLabelling` and + `ecipes` are already included. + +- Some test data are located in `test-data`. + +## Notes ## + +- `planemo test` compares the history results in `test-data/res` produced by + shell scripts in `test`. (27-03-2019, Wed) +- White spaces in `groups` input: Group factor delimiter is comma. No any + extra white spaces are allowed otherwise an error will be encountered. + Note that `isolab.sh` has no problem with white spaces. Probably it is + 'Cheetah' or Galaxy's text input problem. (31-05-2018, Thu) + +## Authors, contributors & contacts ## + +- Wanchang Lin (wl361@cam.ac.uk), University of Cambridge +- Julian L Griffin (jlg40@cam.ac.uk), University of Cambridge +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/isolab.R Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,329 @@ +#' wl-20-02-2018, Tue: commence +#' wl-24-02-2018, Sat: not install. Directly use package source code +#' wl-03-04-2018, Tue: abandon `xcms` and use directly `tsv` data formats +#' wl-10-04-2018, Tue: substantial changes +#' wl-11-04-2018, Wed: command line and change plot function +#' wl-12-04-2018, Thu: deal with empty bottom in target produced by Galaxy +#' wl-22-05-2018, Tue: test new group +#' wl-05-02-2019, Tue: load group info from file +#' wl-23-03-2019, Sat: tidy up and use Vim's folding as outline view +#' wl-24-03-2019, Sun: apply planemo test and xlsx file, prodecuded by +#' 'WriteXLS' in local is fine. So drop R package 'writexl' which cannot +#' output row names of data frame. +#' wl-26-03-2019, Tue: drop R package 'ecipex' and use its scripts directly +#' since no 'r-ecipex' in any conda repositories. Also extract function +#' 'makeup.R', which is called in 'ecipex' from R package 'CHNOSZ'. + +## ==== General settings ==== + +rm(list=ls(all=T)) + +#' flag for command-line use or not. If false, only for debug interactively. +com_f <- T + +#' galaxy will stop even if R has warning message +options(warn=-1) #' disable R warning. Turn back: options(warn=0) + +#' Setup R error handling to go to stderr +options( show.error.messages=F, error = function (){ + cat( geterrmessage(), file=stderr() ) + q( "no", 1, F ) +}) + +#' we need that to not crash galaxy with an UTF8 error on German LC settings. +loc <- Sys.setlocale("LC_MESSAGES", "en_US.UTF-8") + +suppressPackageStartupMessages({ + library(optparse) + library(WriteXLS) + #' library(ecipex) #' use its R scripts directly + library(gsubfn) #' Only for function strapply +}) + +## ==== Command line or interactive setting ==== + +if(com_f){ + + #' Setup home directory + #' wl-24-11-2017, Fri: A dummy function for the base directory. The reason + #' to write such a function is to keep the returned values by + #' 'commandArgs' with 'trailingOnly = FALSE' in a local environment + #' otherwise 'parse_args' will use the results of + #' 'commandArgs(trailingOnly = FALSE)' even with 'args = + #' commandArgs(trailingOnly = TRUE)' in its argument area. + func <- function(){ + argv <- commandArgs(trailingOnly = FALSE) + path <- sub("--file=","",argv[grep("--file=",argv)]) + } + #' prog_name <- basename(func()) + tool_dir <- paste0(dirname(func()),"/") + + option_list <- + list( + make_option(c("-v", "--verbose"), action="store_true", default=TRUE, + help="Print extra output [default]"), + make_option(c("-q", "--quietly"), action="store_false", + dest="verbose", help="Print little output"), + + #' input files + make_option("--peak_file", type="character", + help="Peak table with m/z, retention time and intensity"), + make_option("--targ_file", type="character", + help="Parameter data metrix in which each row is one + instance of setting for analysis"), + + #' group abundance estimate + make_option("--grp", type="logical", default=TRUE, + help="Apply group estimates of abundance"), + make_option("--grp_file_sel", type="character", default="yes", + help="Load info for group abundance estimates from file or not"), + make_option("--grp_file", type="character", + help="Info file for group abundance estimates"), + make_option("--groups", type="character", default="", + help="Sample group information. Delimited by commas."), + + #' plot output + make_option("--pattern_plot", type="logical", default=TRUE, + help="Plot patterns"), + make_option("--residual_plot", type="logical", default=TRUE, + help="Plot residuals"), + make_option("--result_plot", type="logical", default=TRUE, + help="Plot results"), + + #' pdf files + make_option("--pattern_file",type="character", default="pattern.pdf", + help="Save pattern plot"), + make_option("--residual_file",type="character", default="residual.pdf", + help="Save residual plot"), + make_option("--result_file",type="character", default="result.pdf", + help="Save result plot"), + + #' Excel files + make_option("--summary_file",type="character",default="summary.xlsx", + help="Save summary results in Excel"), + make_option("--summary_grp_file",type="character", + default="summary_grp.xlsx", + help="Save group summary results") + ) + + opt <- parse_args(object=OptionParser(option_list=option_list), + args = commandArgs(trailingOnly = TRUE)) + +} else { + #' tool_dir <- "C:/R_lwc/isolab/" #' for windows + tool_dir <- "~/my_galaxy/isolab/" #' for linux. must be case-sensitive + opt <- list( + #' input files and group abundance estimate + peak_file = paste0(tool_dir,"test-data/xcms.tsv"), + targ_file = paste0(tool_dir,"test-data/xcms_tar.tsv"), + grp = "TRUE", + grp_file_sel = "no", + #' grp_file = paste0(tool_dir,"test-data/xcms_grp.tsv"), + groups = "C12,C12,C12,C12,C13,C13,C13,C13", + #' peak_file = paste0(tool_dir,"test-data/ecamam12.tsv"), + #' targ_file = paste0(tool_dir,"test-data/ecamam12_tar.tsv"), + #' grp_file = paste0(tool_dir,"test-data/ecamam12_grp.tsv"), + #' groups = "12C_Lys,12C_Lys,12C_Lys,12C_Glu,12C_Glu,12C_Glu,12C_Lys,12C_Lys,12C_Lys,13C_Lys,13C_Lys,13C_Lys,12C_Glu,12C_Glu,12C_Glu,13C_Glu,13C_Glu,13C_Glu,12C_Lys,12C_Lys,12C_Lys,13C_Lys,13C_Lys,13C_Lys,12C_Glu,12C_Glu,12C_Glu,13C_Glu,13C_Glu,13C_Glu,12C_Lys,12C_Lys,12C_Lys,13C_Lys,13C_Lys, 13C_Lys,12C_Glu,12C_Glu,12C_Glu,13C_Glu,13C_Glu,13C_Glu", + + #' plot output + pattern_plot = TRUE, + residual_plot = TRUE, + result_plot = TRUE, + + #' pdf files + pattern_file = paste0(tool_dir,"test-data/res/pattern.pdf"), + residual_file = paste0(tool_dir,"test-data/res/residual.pdf"), + result_file = paste0(tool_dir,"test-data/res/result.pdf"), + + #' Excel files + summary_file = paste0(tool_dir,"test-data/res/summary.xlsx"), + summary_grp_file = paste0(tool_dir,"test-data/res/summary_grp.xlsx") + ) +} + +#' print(opt) + +suppressPackageStartupMessages({ + source(paste0(tool_dir,"pkgs/all_IsotopicLabelling.R")) + source(paste0(tool_dir,"pkgs/all_ecipex.R")) + load(paste0(tool_dir,"pkgs/nistiso.rda")) #' needed by ecipex +}) + + +## ==== 1) Data preparation ==== + +#' Load peak table +peak <- read.table(opt$peak_file, header = T, sep = "\t", + fill = T,stringsAsFactors = F) +#' cat("\n the row names is\n") + +#' Load batch parameters +targets <- read.table(opt$targ_file, header = T, sep = "\t", + fill = T,stringsAsFactors = F) + +#' wl-13-04-2018, Fri: targets file produced by galaxy will have empty +#' bottom rows. Must remove any empty rows. +tmp <- targets[,-ncol(targets)] +idx <- complete.cases(tmp) +targets <- targets[idx,] + +#' transpose data frame +targets <- as.data.frame(t(targets)) +#' targets <- as.data.frame(t(targets),stringsAsFactors = F) +#' targets <- as.list(targets) + +## ==== 2) Batch process ==== + +res_bat <- lapply(targets,function(x){ #' x = targets[[1]] + + info <- isotopic_information(compound = as.character(x["compound"]), + charge = as.numeric(as.character(x["charge"])), + labelling = as.character(x["labelling"])) + + patterns <- isotopic_pattern(peak_table = peak, + info = info, + mass_shift = as.numeric(as.character(x["mass_shift"])), + RT = as.numeric(as.character(x["RT"])), + RT_shift = as.numeric(as.character(x["RT_shift"])), + chrom_width = as.numeric(as.character(x["chrom_width"]))) + + res <- find_abundance(patterns = patterns, + info = info, + initial_abundance = as.numeric(as.character(x["initial_abundance"])), + charge = as.numeric(as.character(x["charge"]))) + + return(res) +}) +names(res_bat) <- as.character(unlist(targets[2,])) + +## ==== 3) Process the results ==== + +#' Plots +if (opt$pattern_plot) { + pdf(file = opt$pattern_file, onefile = T,width=15, height=10) + lapply(res_bat, function(x) plot.func(x=x, type="patterns")) + dev.off() +} + +if (opt$residual_plot) { + pdf(file = opt$residual_file, onefile = T,width=15, height=10) + lapply(res_bat, function(x) plot.func(x=x, type="residuals")) + dev.off() +} + +if (opt$result_plot) { + pdf(file = opt$result_file, onefile = T,width=15, height=10) + lapply(res_bat, function(x) plot.func(x=x, type="summary")) + dev.off() +} + +#' Summary of individual sample +summ <- lapply(res_bat, function(x) as.data.frame(summary(x))) +WriteXLS(summ, ExcelFileName = opt$summary_file, row.names = T, FreezeRow = 1) + +#' Summary of grouped samples +if (opt$grp) { + #' get group info + if (opt$grp_file_sel == "yes") { + groups <- read.table(opt$grp_file, header = FALSE, sep = "\t", + stringsAsFactors = F) + groups <- groups[,1,drop = TRUE] + #' wl-30-11-2018, Fri: group file must be one column without header. The + #' file extension can be tsv, csv or txt. sep="\t" takes no effect on one + #' column file. + } else { + groups <- opt$groups + groups <- unlist(strsplit(groups,",")) + groups <- gsub("^[ \t]+|[ \t]+$", "", groups) #' trim white spaces + } + groups <- as.factor(tolower(groups)) + + summ_grp <- lapply(res_bat, function(x) group_labelling(x, groups = groups)) + WriteXLS(summ_grp, ExcelFileName = opt$summary_grp_file, row.names = T, FreezeRow = 1) +} + +## ==== DEBUG: Step-by-step codes ==== + +#' wl-13-04-2018, Fri: test our own data set + +if (F) { + info <- isotopic_information(compound="X51H98O6", labelling="C") + #' names(info) + #' info$isotopes + + patterns <- isotopic_pattern(peak, info, mass_shift=0.05, + RT=385, RT_shift=10, chrom_width=9) + #' View(patterns) + + fitted <- find_abundance(patterns=patterns, info=info, + initial_abundance=NA, charge=1) + #' names(fitted) + #' summary(fitted) + #' save_labelling(fitted) + + #' Or use wrapper function + fitted <- main_labelling(peak, compound="X51H98O6", + charge=1, labelling="C", mass_shift=0.05, + RT=380, RT_shift=10, chrom_width=7, + initial_abundance=NA) + + plot(x=fitted, type="patterns", saveplots=F) + plot(x=fitted, type="residuals", saveplots=F) + plot(x=fitted, type="summary", saveplots=F) + + #' Group the samples and obtain grouped estimates + #' groups <- factor(c(rep("C12",4), rep("C13",4))) + groups <- "12C_Lys,12C_Lys,12C_Lys,12C_Glu,12C_Glu,12C_Glu,12C_Lys, + 12C_Lys,12C_Lys,13C_Lys,13C_Lys,13C_Lys,12C_Glu,12C_Glu, + 12C_Glu,13C_Glu,13C_Glu,13C_Glu,12C_Lys,12C_Lys,12C_Lys, + 13C_Lys,13C_Lys,13C_Lys,12C_Glu,12C_Glu,12C_Glu,13C_Glu, + 13C_Glu,13C_Glu,12C_Lys,12C_Lys,12C_Lys,13C_Lys,13C_Lys, + 13C_Lys,12C_Glu,12C_Glu,12C_Glu,13C_Glu,13C_Glu,13C_Glu" + groups <- unlist(strsplit(groups,",")) + groups <- gsub("^[ \t]+|[ \t]+$", "", groups) #' trim white spaces + groups <- factor(groups) + + grp_est <- group_labelling(fitted,groups=groups) + grp_est +} + +## ==== DEBUG: Original batch process ==== + +if (F) { + #' Batch-process + #' wl-13-04-2018, Fri: Not work. Here 'targets' should not be transposed. + #' wl-30-05-2018, Wed: Should change the original R codes + + bat_grp_est <- batch_labelling(peak_table=peak, targets=targets, + groups=groups, + plot_patterns=F, plot_residuals=F, + plot_results=F, save_results=F) + bat_grp_est + + #' Use data set from xcms + load("./test-data/xcms_obj.rda") #' data("xcms_obj") + peak <- table_xcms(xcms_obj) + write.table(peak, file="./test-data/xcms_obj.tsv", sep = "\t", + row.names = FALSE, quote = FALSE) + + #' Get the example data frame containing target abalytes + load("./test-data/targets.rda") #' data("targets") + write.table(targets,file="./test-data/targets.tsv", sep="\t", + row.names = FALSE, quote = FALSE) + + para <- c("compound", "charge", "labelling", "RT", "RT_shift", + "chrom_width", "mass_shift", "initial_abundance") + targets <- targets[,para] + + res <- main_labelling(peak_table = peak, + compound = as.character(x["compound"]), + charge = as.numeric(as.character(x["charge"])), + labelling = as.character(x["labelling"]), + mass_shift = as.numeric(as.character(x["mass_shift"])), + RT = as.numeric(as.character(x["RT"])), + RT_shift = as.numeric(as.character(x["RT_shift"])), + chrom_width = as.numeric(as.character(x["chrom_width"])), + initial_abundance = as.numeric(as.character(x["initial_abundance"]))) + + summ <- lapply(res_bat,"[[","summary") +}
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/isolab.xml Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,587 @@ +<!-- + wl-11-04-2018, wed: commence + wl-12-04-2018, Thu: first working draft + wl-13-04-2018, Fri: enter target information manually. The main + reference is galaxy tool 'masigpro'. + wl-05-02-2019, Tue: add load group file and help + wl-24-03-2019, Sun: R package 'ecipex' is not in bioconda and conda-forge + wl-02-04-2019, Tue: add more tests and use 'sed' to remove the first and + bottom lines of '$target_matrix'. Note that sed's '$' need to escape. +--> + +<tool id="isolab" name="IsotopicLabelling" version="0.1.0"> + <description> + Mass Spectrometric Isotopic Labelling + </description> + <macros> + <import>macros.xml</import> + </macros> + <expand macro="requirements" /> + <expand macro="stdio" /> + + <!-- =============================================================== --> + <command> + <![CDATA[ + #if str($target.target_selector) == "no": + sed -i '1d;\$d' '$target_matrix' && + #if $target.target_output: + ln -f $target_matrix $target_out && + #end if + #set $targ_file = $target_matrix + #else: + #set $targ_file = $target.targ_file + #end if + + Rscript ${__tool_directory__}/isolab.R + ## input files + --peak_file $peak_file + --targ_file $targ_file + + ## Average estimate for groups + --grp $grp.grp_selector + #if $grp.grp_selector =="TRUE": + ## input group information directly or load a file? + --grp_file_sel '$grp.grp_1.grp_file_sel' + #if $grp.grp_1.grp_file_sel=='yes': + --grp_file '$grp.grp_1.grp_file' + #else + --groups '$grp.grp_1.groups' + #end if + #end if + + ## Plot results + --pattern_plot $pattern_plot + --residual_plot $residual_plot + --result_plot $result_plot + + ## output pdf files + #if $pattern_plot: + --pattern_file $pattern_file + #end if + #if $residual_plot: + --residual_file $residual_file + #end if + #if $result_plot: + --result_file $result_file + #end if + + ## Output Excel files + --summary_file $summary_file + #if $grp.grp_selector =="TRUE": + --summary_grp_file $summary_grp_file + #end if + + ]]> + </command> + + <!-- =============================================================== --> + <!-- wl-13-04-2018, Fri: Beware that produced text file has two empty + rows, the first row and bottom row. R can remove the first row + automatically, but you must remove the bottom row by yourself. --> + <configfiles> + <configfile name="target_matrix"> + #if str($target.target_selector) == "no": + #set $header = 'name_compound' + '\t' + 'compound' + '\t' + 'charge' + '\t' + 'labelling' + '\t' + 'RT' + '\t' + 'RT_shift' + '\t' + 'chrom_width' + '\t' + 'mass_shift' + '\t' + 'initial_abundance' + $header + #for $t in $target.rep_target: + #set $line = str($t.name_compound) + '\t' + str($t.compound) + '\t' + str($t.charge) + '\t' + str($t.labelling) + '\t' + str($t.RT) + '\t' + str($t.RT_shift) + '\t' + str($t.chrom_width) + '\t' + str($t.mass_shift) + '\t' + str($t.initial_abundance) + $line + #end for + #end if + </configfile> + </configfiles> + + <!-- =============================================================== --> + <inputs> + <param name="peak_file" type="data" format="tabular" label="Data matrix" + help="Data matrix containing the integrated signals for the + samples. The first two columns represent the mass and the + retention time of the peaks; the other columns represent + peak intensities for each sample." /> + + <conditional name="target"> + <param name="target_selector" type="select" + label="Input targets from file?" + help="Choose if you want to provide targets file, or if you + want to enter targets manually."> + <option value="yes">Use targets file</option> + <option value="no">Enter targets manually</option> + </param> + + <when value="yes"> + <param name="targ_file" type="data" format="tabular" + label="Targets matrix" + help="A data matrix containing information on the target analytes. + Columns 1 to 8 are: 'name_compound' (the name of the target + analytes), 'compound', 'charge', 'labelling', 'RT', + 'RT_shift', 'chrom_width', 'mass_shift'. Columns from 9 + onwards contain the initial estimates for the label + abundances (one estimate for each sample). If not known, + a single column of NA values can be entered" /> + </when> + + <when value="no"> + <param name="target_output" type="boolean" truevalue="1" falsevalue="0" + checked="true" label="Output generated targets input files?" + help="Choose if you want to output the generated targets." /> + + <repeat name="rep_target" title="Target" min="1" default="1"> + + <param name="name_compound" type="text" value="" + label="Specify a compound name" + help="Letters, numbers and underscores will be allowed"> + <sanitizer invalid_char=""> + <valid initial="string.ascii_letters,string.digits"> + <add value="_" /> + <add value="+" /> + <add value="[" /> + <add value="]" /> + </valid> + </sanitizer> + </param> + + <param name="compound" type="text" value="" + label="Specify a compound" + help="Letters and numbers will be allowed"> + <sanitizer> + <valid initial="string.ascii_letters,string.digits"></valid> + </sanitizer> + </param> + + <param name="charge" type="integer" value="1" + label="Specify a charge value" + help="Only numbers will be allowed"> + <sanitizer> + <valid initial="string.digits"></valid> + </sanitizer> + </param> + + <param name="labelling" type="text" value="C" + label="Specify a labelling isotope" + help="Letters will be allowed"> + <sanitizer> + <valid initial="string.ascii_letters"></valid> + </sanitizer> + </param> + + <param name="RT" type="integer" value="285" + label="Specify an retention time" + help="Only numbers will be allowed"> + <sanitizer> + <valid initial="string.digits"></valid> + </sanitizer> + </param> + + <param name="RT_shift" type="integer" value="20" + label="Specify an retention time shift" + help="Only numbers will be allowed"> + <sanitizer> + <valid initial="string.digits"></valid> + </sanitizer> + </param> + + <param name="chrom_width" type="integer" value="7" + label="Specify a chrom width" + help="Only numbers will be allowed"> + <sanitizer> + <valid initial="string.digits"></valid> + </sanitizer> + </param> + + <param name="mass_shift" type="float" value="0.05" + label="Specify a mass shift" + help="Only numbers will be allowed"> + <sanitizer invalid_char=""> + <valid initial="string.digits"> + <add value="." /> + </valid> + </sanitizer> + </param> + + <param name="initial_abundance" type="text" value="NA" + label="Specify an initial abundance" + help="Letters and numbers will be allowed"> + <sanitizer> + <valid initial="string.ascii_letters,string.digits"></valid> + </sanitizer> + </param> + + </repeat> + + </when> + + </conditional> + + <!-- =============================================================== --> + <conditional name="grp"> + <param name="grp_selector" + type="select" + label="Average estimate within groups" + help="Calculate summary statistics for the samples belonging to + the same group."> + <option value="TRUE" selected="True">Average within groups</option> + <option value="FALSE">Do not average within groups</option> + </param> + + <when value="TRUE"> + <conditional name="grp_1"> + <param name="grp_file_sel" type="select" + label="Group information. Input from a file?" + help="You can load group from a file or enter below manually."> + <option value="yes">Use group file</option> + <option value="no">Enter group manually</option> + </param> + + <when value="yes"> + <param name="grp_file" type="data" format="txt" + label="Group file" + help="A data matrix containing only one column" /> + <!-- wl-30-11-2018, Fri: cannot use format="tabular". It + does not treat one column data file as tabular format. + --> + </when> + <when value="no"> + <param name="groups" type="text" value="" + label="Specify group information" + help="A vector containing the name of the group of each sample + analysed. Delimited by a comma" /> + </when> + </conditional> + </when> + + <when value="FALSE"> + </when> + + </conditional> + + <!-- =============================================================== --> + <param name="pattern_plot" type="boolean" truevalue="True" + falsevalue="False" checked="true" label="Plot patterns" + help="Plot the normalized experimental pattern superimposed to + its fitted theoretical pattern." /> + <param name="residual_plot" type="boolean" truevalue="True" + falsevalue="False" checked="true" label="Plot residuals" + help="Plot the residuals (the differences between + experimental and best fitted theoretical patterns)" /> + <param name="result_plot" type="boolean" truevalue="True" + falsevalue="False" checked="true" label="Plot results" + help="Plot summary showing the estimated percentage abundances + with related standard errors." /> + + </inputs> + + <!-- =============================================================== --> + <outputs> + <data format="tabular" name="target_out" label="Target file on ${on_string}"> + <filter> + (( + target['target_selector'] == 'no' and + target['target_output'] == True + )) + </filter> + </data> + + <data format="pdf" name="pattern_file" + label="Pattern plot on ${on_string}"> + <filter> pattern_plot == True </filter> + </data> + <data format="pdf" name="residual_file" + label="Residual plot on ${on_string}"> + <filter> residual_plot == True </filter> + </data> + <data format="pdf" name="result_file" + label="Result summary plot on ${on_string}"> + <filter> result_plot == True </filter> + </data> + <data format="xlsx" name="summary_file" + label="Result summary on ${on_string}"/> + <data format="xlsx" name="summary_grp_file" + label="Group result summary on ${on_string}" > + <filter> grp['grp_selector'] == "TRUE" </filter> + </data> + + </outputs> + + <!-- =============================================================== --> + <tests> + <!-- test for manually target input. compare with 'isolab_1.sh' except + 'xcms_tar_res.tsv' which is not output from R. + --> + <test> + <param name="peak_file" value="xcms.tsv" /> + <conditional name="target"> + <param name="target_selector" value="no" /> + <repeat name="rep_target"> + <param name="name_compound" value="[PC_32_2+H]+" /> + <param name="compound" value="X40H77NO8P" /> + <param name="charge" value="1" /> + <param name="labelling" value="C" /> + <param name="RT" value="285" /> + <param name="RT_shift" value="20" /> + <param name="chrom_width" value="7" /> + <param name="mass_shift" value="0.05" /> + <param name="initial_abundance" value="NA" /> + </repeat> + <repeat name="rep_target"> + <param name="name_compound" value="[PC_32_1+H]+" /> + <param name="compound" value="X40H79NO8P" /> + <param name="charge" value="1" /> + <param name="labelling" value="C" /> + <param name="RT" value="360" /> + <param name="RT_shift" value="20" /> + <param name="chrom_width" value="10" /> + <param name="mass_shift" value="0.05" /> + <param name="initial_abundance" value="NA" /> + </repeat> + <repeat name="rep_target"> + <param name="name_compound" value="[PC_32_2+H]+" /> + <param name="compound" value="X42H81NO8P" /> + <param name="charge" value="1" /> + <param name="labelling" value="C" /> + <param name="RT" value="370" /> + <param name="RT_shift" value="20" /> + <param name="chrom_width" value="13" /> + <param name="mass_shift" value="0.05" /> + <param name="initial_abundance" value="NA" /> + </repeat> + </conditional> + <param name="grp" value="TURE" /> + <param name="grp_file_sel" value="yes" /> + <param name="grp_file" value="xcms_grp.tsv" /> + <param name="pattern_plot" value="TRUE" /> + <param name="residual_plot" value="TRUE" /> + <param name="result_plot" value="TRUE" /> + <output name="pattern_file" file="res/xcms_pattern_1.pdf" compare="sim_size" delta="50000"/> + <output name="residual_file" file="res/xcms_residual_1.pdf" compare="sim_size" delta="50000"/> + <output name="result_file" file="res/xcms_result_1.pdf" compare="sim_size" delta="50000"/> + <output name="summary_file" file="res/xcms_summary_1.xlsx" compare="sim_size" delta="50000"/> + <output name="summary_grp_file" file="res/xcms_summary_grp_1.xlsx" compare="sim_size" delta="50000"/> + <!-- The following is not from R script, but from cheetah --> + <output name="target_out" file="res/xcms_tar_res.tsv" /> + </test> + <test> + <param name="peak_file" value="xcms.tsv" /> + <param name="targ_file" value="xcms_tar.tsv" /> + <param name="grp" value="TURE" /> + <param name="grp_file_sel" value="yes" /> + <param name="grp_file" value="xcms_grp.tsv" /> + <param name="pattern_plot" value="TRUE" /> + <param name="residual_plot" value="TRUE" /> + <param name="result_plot" value="TRUE" /> + <output name="pattern_file" file="res/xcms_pattern.pdf" compare="sim_size" delta="50000"/> + <output name="residual_file" file="res/xcms_residual.pdf" compare="sim_size" delta="50000"/> + <output name="result_file" file="res/xcms_result.pdf" compare="sim_size" delta="50000"/> + <output name="summary_file" file="res/xcms_summary.xlsx" compare="sim_size" delta="50000"/> + <output name="summary_grp_file" file="res/xcms_summary_grp.xlsx" compare="sim_size" delta="50000"/> + </test> + + <!-- test the target file and group file --> + <test> + <param name="peak_file" value="xcms.tsv" /> + <param name="targ_file" value="xcms_tar.tsv" /> + <param name="grp" value="TURE" /> + <param name="grp_file_sel" value="no" /> + <param name="groups" value="C12,C12,C12,C12,C13,C13,C13,C13" /> + <param name="pattern_plot" value="TRUE" /> + <param name="residual_plot" value="TRUE" /> + <param name="result_plot" value="TRUE" /> + <output name="pattern_file" file="res/xcms_pattern.pdf" compare="sim_size" delta="50000"/> + <output name="residual_file" file="res/xcms_residual.pdf" compare="sim_size" delta="50000"/> + <output name="result_file" file="res/xcms_result.pdf" compare="sim_size" delta="50000"/> + <output name="summary_file" file="res/xcms_summary.xlsx" compare="sim_size" delta="50000"/> + <output name="summary_grp_file" file="res/xcms_summary_grp.xlsx" compare="sim_size" delta="50000"/> + </test> + + <test> + <param name="peak_file" value="ecamam12.tsv" /> + <param name="targ_file" value="ecamam12_tar.tsv" /> + <param name="grp" value="TURE" /> + <param name="grp_file_sel" value="yes" /> + <param name="grp_file" value="ecamam12_grp.tsv" /> + <param name="pattern_plot" value="TRUE" /> + <param name="residual_plot" value="TRUE" /> + <param name="result_plot" value="TRUE" /> + <output name="pattern_file" file="res/ecamam12_pattern.pdf" compare="sim_size" delta="50000"/> + <output name="residual_file" file="res/ecamam12_residual.pdf" compare="sim_size" delta="50000"/> + <output name="result_file" file="res/ecamam12_result.pdf" compare="sim_size" delta="50000"/> + <output name="summary_file" file="res/ecamam12_summary.xlsx" compare="sim_size" delta="50000"/> + <output name="summary_grp_file" file="res/ecamam12_summary_grp.xlsx" compare="sim_size" delta="50000"/> + </test> + + </tests> + + <!-- =============================================================== --> + <help> +Mass Spectrometric Isotopic Labelling +====================================== + +Description +----------- + +This Galaxy tool wraps R package *IsotopicLabelling* to analyse mass +spectrometric isotopic patterns obtained following isotopic labelling +experiments. + +A typical labelling experiment makes use of substrates enriched in one +stable isotope, such as :sup:`2`\H or :sup:`13`\C; consequently, after the +growth period, some metabolites are expected to have incorporated the +labelling isotope, and therefore its relative distribution within them will +be different from its natural occurrence. The *IsotopicLabelling* R package +is based on the principle that, since the isotopic patterns obtained in mass +spectrometry reflect the isotopic compositions of the elements making up the +observed species, the amount of labelling can be assessed by their proper +examination. + +Worth of note, because there could be overlapping between the isotopic +patterns of different species, the isotopic pattern analysis is better +suited for LC-MS or GC-MS data rather than for direct-infusion MS, where the +chromatographic step prior to MS detection reduces such issues. Therefore, +the current implementation of the package only works for LC-MS or GC-MS +data. (from `IsotopicLabelling R Package - a Practical Guide`_) + + +.. _IsotopicLabelling R Package - a Practical Guide: https://goo.gl/YihqMN + +Inputs +------ + +**\1. Data matrix** + +The input data matrix contains the peak information (m/z, retention time +(RT) and intensities or areas). It is a tabular format, as shown in: + +======= ======== ================ ================ ================ +mz rt C12_Sample_1 C12_Sample_2 C12_Sample_3 +======= ======== ================ ================ ================ +69.0614 924.0013 284.464073046383 NA NA +74.0727 923.6565 NA NA NA +83.0756 947.1894 NA 257.604382614333 NA +83.0735 923.2468 NA 279.519771843507 NA +87.0323 41.40342 649.483932967305 741.9676456541 504.504348420549 +89.0485 33.71593 1150.01212480098 857.503254338704 1280.96569019438 +======= ======== ================ ================ ================ + +| + +**\2. Target matrix** + +The target matrix in tabular format(``.tsv``) includes information on the target analytes. +The following table is an example: + +=============== =========== ====== ========= === ======== =========== ========== ================= +name_compound compound charge labelling RT RT_shift chrom_width mass_shift initial_abundance +=============== =========== ====== ========= === ======== =========== ========== ================= +[PC_32_2+H]+ X40H77NO8P 1 C 285 20 7 0.05 NA +[PC_32_1+H]+ X40H79NO8P 1 C 360 20 10 0.05 NA +[PC_34_2+H]+ X42H81NO8P 1 C 370 30 13 0.05 NA +[PC_34_1+H]+ X42H83NO8P 1 C 474 30 16 0.05 NA +[TAG_48_3+NH4]+ X51H96NO6 1 C 900 20 9 0.05 NA +[TAG_48_2+NH4]+ X51H98NO6 1 C 920 20 9 0.05 NA +[TAG_50_3+NH4]+ X53H100NO6 1 C 921 20 9 0.05 NA +[TAG_50_2+NH4]+ X53H102NO6 1 C 939 20 8 0.05 NA +[TAG_52_2+NH4]+ X55H106NO6 1 C 957 20 8 0.05 NA +=============== =========== ====== ========= === ======== =========== ========== ================= + +| + +Note that the target matrix can be entered manually. For examples of positive +and negative mode, see https://github.com/wanchanglin/dimsp/tree/master/test-data/LipidList_generator. + + +**\3. Group matrix** + +If the user want to estimate the average of each sample group, the group +information can be either enter manually or loaded from an one-column file. +For example, the samples belong to two group: ``C12`` and ``C13``: + + + +-----+ + | C12 | + +-----+ + | C12 | + +-----+ + | C12 | + +-----+ + | C12 | + +-----+ + | C13 | + +-----+ + | C13 | + +-----+ + | C13 | + +-----+ + | C13 | + +-----+ + + | + + Note that this table does not includes any header. + +Parameters +---------- + +Enter target +~~~~~~~~~~~~ + +The target matrix also can be enter manually. The user enters each item of a +target. Repeat this procedure for multiple compounds. One option is provided +for user to save these targets for future use. + +To avoid man-made mistakes, this option should be restricted to few +compounds. For more compounds to be analysed, the user should prepare it in +a user-friend software such as Excel and save it as a ``.tsv`` file. And +then load it into Galaxy. + +Enter group +~~~~~~~~~~~ + +The group information can be input manually. Just type group item delimited +by a comma. + +Outputs +---------- + +Isotopic pattern analysis +~~~~~~~~~~~~~~~~~~~~~~~~~ + +The default output is the summary of isotopic pattern analysis for each +compound. It can be download in ``xlsx`` format to view in Excel. + +One example is: + +================== ============ ============ ============= ============= +Stats C12_Sample_1 C12_Sample_2 C13_Sample_1 C13_Sample_2 +================== ============ ============ ============= ============= +Best Estimate [%] 1.0805687335 1.0703071648 98.9633146931 98.9543536508 +Standard Error [%] 0.0073567397 0.0073590531 0.007137333 0.0059831704 +================== ============ ============ ============= ============= + +| + +Group estimate +~~~~~~~~~~~~~~ + +If user selects to performance group estimating, the result summary can be +downloaded as an Excel ``XLSX`` file. It looks like for one compound: + +===== == ============= ============ ============ ============= ============= +Group N Mean SE mean t_crit Lower 95% CI Upper 95% CI +===== == ============= ============ ============ ============= ============= +c12 4 1.0789361556 0.003001192 3.1824463053 1.0693850233 1.0884872879 +c13 4 98.9427703799 0.0045925496 3.1824463053 98.9281548374 98.9573859225 +===== == ============= ============ ============ ============= ============= + +| + +Graphics output +~~~~~~~~~~~~~~~ + +All plots will be produced as PDF files if the user choose to do so, +including isotopic patten analysis, its residuals and the group estimate. + + </help> + <citations> + <citation type="doi">10.1093/bioinformatics/btw588</citation> + </citations> + +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/macros.xml Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,30 @@ +<macros> + <xml name="requirements"> + <requirements> + <requirement type="package" version="1.6.4">r-optparse</requirement> + <requirement type="package" version="5.0.0">r-writexls</requirement> + <requirement type="package" version="0.7">r-gsubfn</requirement> + <!-- wl-26-03-2019, Tue; no r-ecipex in any conda repositories --> + <!-- <requirement type="package">r-ecipex</requirement> --> + </requirements> + </xml> + <xml name="stdio"> + <stdio> + <regex match="Execution halted" + source="both" + level="fatal" + description="Execution halted." /> + <regex match="Error in" + source="both" + level="fatal" + description="An undefined error occurred, please check your input + carefully and contact your administrator." /> + <regex match="Fatal error" + source="both" + level="fatal" + description="An undefined error occurred, please check your input + carefully and contact your administrator." /> + </stdio> + </xml> + +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/pkgs/all_IsotopicLabelling.R Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,1075 @@ +#' wl-24-02-2018, Sat: from https://github.com/RuggeroFerrazza/IsotopicLabelling +#' wl-25-02-2018, Sun: commence for debug and test. Notes: Use other R +#' packages: ecipex, gsubfn, xcms and stringr +#' wl-08-05-2018, Tue: create an remote repository: +#' https://github.com/wanchanglin/isolab +#' wl-23-03-2019, Sat: apply 'styler' to re-format +#' wl-27-03-2019, Wed: call 'ecipex' directly + + +#' ======================================================================== +#' Main function of the package +#' +#' It computes the estimated X abundances of each sample, returning an +#' object of the class \code{labelling}. +#' +#' @param peak_table A data.frame containing the integrated signals for the +#' samples +#' @param compound The chemical formula of the compound of interest +#' @param charge Natural number, denoting the charge state of the target +#' adduct (1,2,3,...). If not provided, it is 1 by default +#' @param labelling Character, either "H" or "C", specifying which is the +#' labelling element +#' @param mass_shift Maximum shift allowed in the mass range +#' @param RT Expected retention time of the compund of interest +#' @param RT_shift Maximum shift allowed in the retention time range +#' @param chrom_width Chromatographic width of the peaks +#' @param initial_abundance Initial estimate for the abundance of the +#' heaviest X isotope (the label) +#' +#' @details +#' \itemize{ +#' \item{peak_table:}{ The first two columns of \code{peak_table} represent +#' the mass and the retention time of the peaks; the other columns +#' represent peak intensities for each sample. The table can be obtained +#' using the function \code{table_xcms}} +#' \item{compound:}{ Character vector, where X has to represent the element +#' with isotopic distribution to be fitted} +#' \item{initial_abundance:}{ Numeric vector of the same length as the +#' number of samples, with the initial estimate for the abundance of the +#' heaviest X isotope (either ^2H or ^13C). If provided, number between 0 +#' and 100. Otherwise, NA} +#' } +#' +#' @return An object of the class \code{labelling}, which is a list +#' containing the results from the fitting procedure: +#' \item{compound}{ Character vector specifying the chemical formula of the compound of interest, +#' with X being the element with unknown isotopic distribution (to be fitted)} +#' \item{Best_estimate}{ Numeric vector representing the best estimated abundance +#' of the heaviest X isotope (either ^2H or ^13C). Number between 0 and 100} +#' \item{std_error}{ Numeric vector containing the standard errors of the estimates} +#' \item{dev_percent}{ The percentage deviations of the fitted theoretical patterns to the provided experimental patterns} +#' \item{x_scale}{ Vector containing the \emph{m/z} signals of the isotopic patterns} +#' \item{y_exp}{ Matrix containing normalised experimental patterns, +#' where for each sample the most intense signal is set to 100} +#' \item{y_theor}{ Matrix of normalised fitted theoretical pattern (most intense signal set to 100 for each sample)} +#' \item{warnings}{ Character vector containing possible warnings coming from the fitting procedure} +#' +#' +#' @examples +#' +#' data(xcms_obj) +#' peak_table <- table_xcms(xcms_obj) +#' fitted_abundances <- main_labelling(peak_table, +#' compound="X40H77NO8P", +#' charge=1, +#' labelling="C", +#' mass_shift=0.05, +#' RT=285, +#' RT_shift=20, +#' chrom_width=7, +#' initial_abundance=NA) +#' summary(object=fitted_abundances) +#' plot(x=fitted_abundances, type="patterns", saveplots=FALSE) +#' plot(x=fitted_abundances, type="residuals", saveplots=FALSE) +#' plot(x=fitted_abundances, type="summary", saveplots=FALSE) +#' save_labelling(fitted_abundances) +#' grouped_estimates <- group_labelling(fitted_abundances, +#' groups=factor(c(rep("C12",4), +#' rep("C13",4)))) +#' # Other possible lipid compounds include: +#' # [PC34:1 + H]+. compound="X42H83NO8P", RT=475, chrom_width=10 +#' # [TAG47:3 + NH4]+(a minor species). compound="X50H94NO6", +#' # RT=891, chrom_width=7 +#' @author Ruggero Ferrazza +#' @keywords manip +#' @export +main_labelling <- function(peak_table, compound, charge=1, labelling, + mass_shift, RT, RT_shift, chrom_width, + initial_abundance=NA){ + + #' Get some useful isotopic information, to be used in the coming + #' functions + info <- isotopic_information(compound, charge, labelling) + + #' Extract one pattern for each sample (each column of the peak_table data + #' frame) + experimental_patterns <- isotopic_pattern(peak_table, info, mass_shift, + RT, RT_shift, chrom_width) + + #' For each extracted pattern, find the X isotopic distribution that + #' better fits the experimental data + fitted_abundances <- find_abundance(patterns=experimental_patterns, + info, initial_abundance, charge) + + return(fitted_abundances) +} + + +#' ======================================================================== +#' Get useful isotopic information +#' +#' This function gathers essential isotopic information required by the +#' other functions of the \code{\link{IsotopicLabelling}} package. +#' +#' @param compound Character vector specifying the chemical formula of the +#' compound of interest, with X being the element with unknown isotopic +#' distribution (to be fitted) +#' @param charge Natural number, denoting the charge state of the target +#' adduct (1,2,3,...). If not provided, it is 1 by default +#' @param labelling Character, either "H" or "C", specifying the labelling +#' element +#' +#' @return A list with the following elements: +#' \item{compound}{The same as input} +#' \item{target}{Named vector with the exact masses of all the possible +#' isotopologues arising from the labelling isotope. M+0 is the +#' monoisotopic mass (sum of the masses of the atoms using the lightest +#' isotope for each element, X included); in M+1 one light isotope is +#' replaced by its heaviest counterpart, and so forth} +#' \item{isotopes}{Table containing the natural isotopic abundances of the +#' elements present in compound (numbers between 0 and 1). +#' The two isotopes of element X are given NA value} +#' \item{nX}{The number of X atoms. In other words, the number of atoms with +#' unknown isotopic distribution} +#' \item{nTOT}{The total number of atoms of the labelling element (either +#' H+X or C+X)} +#' +#' @details The specified compound is not the neutral molecular species of +#' interest, but the adduct observed by ESI-MS (such as protonated or +#' sodiated species). In the chemical formula, the element with unknown +#' abundance should be denoted by X. For example, the proton adduct of TAG +#' 52:2, C55H103O6, should be written X55H103O6 for ^13C labelling +#' experiments, and C55X102HO6 for ^2H labelling experiments. Note that in +#' this last case only 102 hydrogen atoms have unknown isotopic +#' distribution, since the one giving rise to the adduct comes from the +#' solvent, and is considered to have fixed natural abundance. +#' +#' @export +#' +#' @examples +#' info <- isotopic_information(compound="X40H77NO8P", charge=1, labelling="C") +#' # This is the case for [PC 32:2+H]+ in a ^13C-labelling experiment +#' @author Ruggero Ferrazza +#' @keywords manip +#' +#' ------------------------------------------------------------------- +#' wl-20-02-2018, Tue: `nistiso` from package `ecipex` +#' A data frame giving the masses, standard isotopic abundances and nucleon +#' numbers of most chemical elements +isotopic_information <- function(compound, charge=1, labelling){ + + #' Check that labelling is correct + if (labelling !="H" & labelling !="C") + stop("Check the labelling character: it should be either H or C") + + + #' Introduce X in the isotopes data + isotopes <- nistiso[,1:3] # wl-20-02-2018, Tue: global variable from `ecipex` + + X_new <- isotopes[which(isotopes$element==labelling),] + X_new$element <- "X" + + isotopes <- rbind(isotopes, X_new) + + + #' Compute the mass difference between heavier and lighter isotope + mass_diff <- abs(diff(X_new[,"mass"]))/charge + + + #' In isotopes data frame keep only the elements of interest + DF <- strapply(compound, #' wl-26-03-18: from package 'gsubfn' + "([A-Z][a-z]*)(\\d*)", + ~ c(..1, if (nchar(..2)) ..2 else 1), + simplify = ~ as.data.frame(t(matrix(..1, 2)), stringsAsFactors = FALSE)) + DF[[2]] <- as.numeric(DF[[2]]) + + + isotopes <- isotopes[isotopes$element %in% DF[,1],] + + + #' Compute the exact mass of the species of interest (suppose that X has natural abundance) + DF[[3]] <- apply(DF, 1, function(x){ + a <- which(x[1]==isotopes$element) + a <- a[which.max(isotopes$abundance[a])] + return(isotopes$mass[a]) + }) + + exact_mass <- sum(DF[[2]]*DF[[3]])/charge + + + #' Set the X abundance to be unknown + isotopes$abundance[which(isotopes$element == "X")] <- NA + row.names(isotopes) <- seq(nrow(isotopes)) + + #' Extract total number of atoms of the element being labelled + nTOT <- DF[which(DF[,1]==labelling),2] + if (length(nTOT)==0) nTOT <- 0 + + nX <- DF[which(DF[,1]=="X"),2] + if (length(nX)==0) nX <- 0 + + nTOT <- nTOT + nX + + + #' Create the target vector, containing the exact masses of all the + #' possible isotopic variants arising from X + #' Lowest mass: 2 mass units below the monoisotopic mass + #' Highest mass: 2 mass units above the mass corresponding to all X atoms + #' having been labelled with the heaviest isotope + + target <- round(seq(from=exact_mass-2*mass_diff, by=mass_diff, length=nX+5), + digits=4) + names(target) <- c("M-2", "M-1", paste("M+", 0:(nX+2), sep="")) + + return(list(compound=compound, isotopes=isotopes, target=target, nX=nX, + nTOT=nTOT)) + +} + + +#' ======================================================================== +#' Extract experimental isotopic patterns from a table of MS peaks +#' +#' Function that extracts the experimental isotopic patterns of a specified +#' compound from a data frame containing MS peak intensities or areas. +#' +#' @param peak_table Data frame of experimental MS peak intensities or areas +#' (one column for each sample), with the first two columns representing +#' \emph{m/z} and retention times of the peaks +#' @param info Named list containing isotopic information, output of the +#' \code{\link{isotopic_information}} function +#' @param mass_shift Maximum difference between theoretical and experimental +#' mass. In other words, the expected mass accuracy +#' @param RT Expected retention time of the compound of interest +#' @param RT_shift Maximum difference between expected and experimental +#' retention time of the peaks +#' @param chrom_width An estimate of the chromatographic peak width +#' +#' @return A matrix of extracted experimental isotopic patterns (one column +#' for each sample), with the first two columns representing the exact +#' \emph{m/z} and the retention times of the peaks +#' +#' @details The table can be obtained from an \code{xcmsSet} object (output +#' of the \code{xcms} R package) through the \code{\link{table_xcms}} +#' function. +#' +#' +#' @export +#' +#' @examples +#' \dontrun{ +#' experimental_patterns <- isotopic_pattern(peak_table, info, mass_shift=0.05, +#' RT=285, RT_shift=20, chrom_width=7) +#' } +#' +#' @author Ruggero Ferrazza +#' @seealso \code{\link{table_xcms}} , \code{\link{isotopic_information}} +#' @keywords manip +isotopic_pattern <- function(peak_table, info, mass_shift, RT, RT_shift, + chrom_width){ + + tmp_list <- lapply(info$target, function(x){ + ind <- which( (abs(peak_table$mz - x) < mass_shift) & + (peak_table$rt < (RT + RT_shift) ) & + (peak_table$rt > (RT - RT_shift) ) ) + return(data.frame(ind=ind, rt=peak_table[ind,"rt"])) + }) + + #' Extract the retention times of all the peaks + rt_overall <- sort(unique(unlist(lapply(tmp_list, function(x){x$rt}), use.names=F))) + rt_grouped <- apply(abs(outer(rt_overall,rt_overall,'-')), 2, function(u) list(rt_overall[u<=chrom_width])) + rt_grouped <- unique(lapply(rt_grouped, "[[", 1)) + + rt_candidates <- sapply(rt_grouped, mean) + rt_best <- rt_candidates[which.min(abs(rt_candidates - RT))] + + #' Define the matrix where to put the signals + patterns <- matrix(0, nrow=length(info$target), ncol=(ncol(peak_table))) + row.names(patterns) <- names(info$target) + colnames(patterns) <- colnames(peak_table) + + + for (i in 1:length(info$target)){ + + ind <- which( (abs(peak_table$mz - info$target[i]) < mass_shift) & + (abs(peak_table$rt - rt_best)<= chrom_width) ) + + if (length(ind)>=1){ + ind <- ind[which.min(abs(peak_table$rt[ind] - rt_best))] + patterns[i,] <- as.numeric(peak_table[ind,]) + } + } + + #' Check that the most intense signals do not come from M-2 or M-1 (which + #' could arise from the same species as the target, with one more + #' unsaturation) If so, "delete" the whole experimental pattern + + if (ncol(patterns)>=3){ + max_pos <- apply(patterns[,-c(1,2)], 2, which.max) + patterns[,c(F,F,max_pos <=2)] <- 0 + } + + patterns[is.na(patterns)] <- 0 + + #' Cut out the first two masses (M-2 and M-1) + patterns <- patterns[-c(1,2),] + + #' Check that each pattern has at least two signals different from 0, otherwise set all to 0 + ind_pat <- apply(patterns[,-c(1,2)], 2, function(c) sum(c!=0)) > 1 + patterns[,c(F,F,!ind_pat)] <- 0 + + #' Add the exact masses to the patterns matrix + patterns[,"mz"] <- info$target[-c(1,2)] + patterns[ which(patterns[,"rt"]==0), "rt"] <- NA + + #' Return the obtained patterns + return(patterns) + +} + + +#' ======================================================================= +#' Fit experimental isotopic patterns +#' +#' Function that takes each of the provided experimental MS isotopic +#' patterns, and fits the best theoretical pattern that reproduces it +#' through a weighted non-linear least squares procedure. +#' +#' +#' @param patterns A matrix of experimental isotopic patterns (one column +#' for each sample), with the first two columns representing \emph{m/z} +#' and retention time of the corresponding peaks +#' @param info Named list containing isotopic information, output of the +#' \code{\link{isotopic_information}} function +#' @param initial_abundance Either NA, or a numeric vector of length equal +#' to the number of samples, with the initial guesses on the percentage +#' isotopic abundance of the labelling isotope (denoted as X, it can be +#' either ^2H or ^13C). If provided, numbers between 0 and 100 +#' @param charge Natural number, denoting the charge state of the target +#' adduct (1,2,3,...). If not provided, it is 1 by default +#' +#' @return An object of class \code{labelling}, +#' which is a list containing the results of the fitting procedure: +#' \item{compound}{Character vector specifying the chemical formula of the compound of interest, +#' with X being the element with unknown isotopic distribution (to be fitted)} +#' \item{best_estimate}{Numeric vector of length equal to the number of samples, +#' containing the estimated percentage abundances of the labelling isotope X +#' (either ^2H or ^13C). Numbers between 0 and 100} +#' \item{std_error}{Numeric vector with the standard errors of the estimates, +#' output of the \code{nls} fitting procedure} +#' \item{dev_percent}{Numeric vector with the percentage deviations between best fitted and related experimental patterns} +#' \item{x_scale}{Numeric vector containing the \emph{m/z} values relative to the signals of the experimental patterns} +#' \item{y_exp}{Matrix of normalised experimental isotopic patterns (one column for each sample). +#' The most intense signal of each pattern is set to 100} +#' \item{y_theor}{Matrix of normalised fitted theoretical isotopic patterns (one column for each sample). +#' The most intense signal of each pattern is set to 100} +#' \item{residuals}{Matrix of residuals: each column is the difference between experimental and best fitted theoretical patterns} +#' \item{warnings}{Character vector with possible warnings from the \code{nls} fitting procedure} +#' +#' @export +#' +#' @examples +#' \dontrun{ +#' fitted_abundances <- find_abundance(patterns, info, initial_abundance=NA, charge=1) +#' } +#' +#' @author Ruggero Ferrazza +#' @seealso \code{\link{isotopic_information}} +find_abundance <- function(patterns, info, initial_abundance=NA, charge=1){ + + tmp_results <- list() + + #' ======================================================================== + analysis_X <- function(pattern, info, initial_ab=NA, charge=1){ + + #' Create a vector of masses + target <- info$target[-c(1,2)] + + #' Create the list to return in case of errors + error_list <- list(compound = info$compound, + best_estimate = NA, + std_error = NA, + dev_percent = NA, + x_scale = target, + y_exp = pattern/max(pattern)*100, + y_theor = rep(NA, times = length(pattern)), + residuals = rep(NA, times = length(pattern)), + warnings = "An error occurred") + + if (sum(pattern)==0) return(error_list) + + #' Normalise the experimental pattern (max intensity = 100) + pattern <- pattern/max(pattern)*100 + + #' Find and store the mass of the most intense signal + mass_max <- target[which.max(pattern)] + + #' First, rough estimate of the X abundance (either 2H or 13C), using + #' mass_max and the exact mass If the user inserts a first estimate + #' (initial_abundance), skip this step + if (is.na(initial_ab)) + initial_ab <- unname(round(((mass_max - target[1])*charge)/info$nX, digits=3)) + if (initial_ab <0) initial_ab <- 0 + if (initial_ab >1) initial_ab <- 1 + + #' Fitting procedure to find the best estimate for the X isotopic + #' abundance. The signals of the pattern are given weights proportional + #' to the square root of their intensity, so as to give less importance + #' to noise. Define a function of only one parameter, the abundance, + #' which will have to be fitted by the nls function + + pattern_fit <- function(abundance) { + pattern_from_abundance(abundance, info=info, charge=charge) + } + + fit <- nls(formula = pattern ~ pattern_fit(abundance), + start = list(abundance = initial_ab), + control = list(maxiter = 50, tol = 5e-8, warnOnly = T), + algorithm = "port", + weights = sqrt(pattern), + na.action = na.exclude, + lower = 0, + upper = 1) + + if (inherits(try(summary(fit), silent=TRUE),"try-error")) return(error_list) + + warnings <- fit$convInfo$stopMessage + + return(list(best_estimate = summary(fit)$coefficients[1]*100, + std_error = summary(fit)$coefficients[2]*100, + dev_percent = (sqrt(sum((summary(fit)$residuals)^2)/ sum(pattern^2))*100), + x_scale = target, + y_exp = pattern, + y_theor = pattern_fit(summary(fit)$coefficients[1]), + residuals = pattern - pattern_fit(summary(fit)$coefficients[1]), + warnings = warnings)) + + } + + + #' ======================================================================== + for (i in 3:ncol(patterns)){ + tmp_results[[i-2]] <- analysis_X(pattern=patterns[,i], info=info, + initial_ab=initial_abundance[i-2]/100, + charge=charge) + } + names(tmp_results) <- colnames(patterns[,-c(1,2)]) + + #' Create the output list from the results obtained + best_estimate <- sapply(tmp_results, "[[", "best_estimate") + std_error <- sapply(tmp_results, "[[", "std_error") + dev_percent <- sapply(tmp_results, "[[", "dev_percent") + x_scale <- patterns[,"mz"] + y_exp <- sapply(tmp_results, "[[", "y_exp") + y_theor <- sapply(tmp_results, "[[", "y_theor") + residuals <- sapply(tmp_results, "[[", "residuals") + warnings <- sapply(tmp_results, "[[", "warnings") + + results <- list(compound=info$compound, best_estimate=best_estimate, + std_error=std_error, dev_percent=dev_percent, + x_scale=x_scale, y_exp=y_exp, y_theor=y_theor, + residuals=residuals, warnings=warnings) + class(results) <- "labelling" + + return(results) + +} + + +#' ======================================================================== +#' Compute theoretical isotopic patterns +#' +#' Function that computes the theoretical pattern of the specified compound, +#' given the abundance of the labelling isotope X. +#' The function returns a vector of normalised theoretical intensities, +#' where the maximum signal is set to 100; +#' the related masses are in the "target" vector contained in the input list. +#' +#' @param abundance Isotopic abundance of the labelling isotope X (either +#' ^2H or ^13C); number between 0 and 1 +#' @param info Named list containing isotopic information, +#' output of the \code{\link{isotopic_information}} function +#' @param charge Natural number, denoting the charge state of the target +#' adduct (1,2,3,...). If not provided, it is 1 by default +#' +#' @return A vector representing the normalised isotopic pattern of the +#' compound of interest, corresponding to the specified isotopic +#' distribution +#' @export +#' +#' +#' @author Ruggero Ferrazza +#' @references The function makes use of the \code{\link[ecipex]{ecipex}} R package +#' @seealso \code{\link{isotopic_information}}, \code{\link[ecipex]{ecipex}} +#' @keywords manip +#' +#' +pattern_from_abundance <-function(abundance, info, charge=1){ + + #' Get the table containing isotopic information + isotopes <- info$isotopes + + #' Modify the isotopes table with the abundance specified by the user + isotopes[which(isotopes$element=="X")[1],"abundance"] <- 1 - abundance + isotopes[which(isotopes$element=="X")[2],"abundance"] <- abundance + + theoret_pattern <- as.matrix(ecipex(info$compound, + isoinfo = isotopes, + limit = 1e-12, + id = FALSE, + sortby = "mass")[[1]]) + + #' Correct masses for charge state + theoret_pattern[,1] <- theoret_pattern[,1]/charge + + + #' Group together signals coming from isotopologues with the same nucleon + #' number, and assign them the proper position + theoretical_pattern <- unlist(lapply(info$target[-c(1,2)], function(x){ + ind <- which(abs(x - theoret_pattern[,1]) <0.2/charge) + return(sum(theoret_pattern[ind,2])) + })) + #' Normalise the theoretical pattern + theoretical_pattern <- theoretical_pattern/max(theoretical_pattern)*100 + + return(theoretical_pattern) +} + + +#' ======================================================================= +#' Batch process a set of target analytes +#' +#' This function batch processes LC- or GC-MS data, analyzing the isotopic +#' patterns of a set of target analytes specified by the user. As with other +#' functions of the package, it also requires chromatogrpahic information. +#' +#' +#' @param targets A data frame containing information on the target +#' analytes. Columns 1 to 8 are: "name_compound" (the name of the target +#' analytes), "compound", "charge", "labelling", "RT", "RT_shift", +#' "chrom_width", "mass_shift" (the same parameters for +#' \code{\link{main_labelling}} function). Columns from 9 onwards contain +#' the initial estimates for the label abundances (one estimate for each +#' sample). If not known, a single column of NA values can be entered +#' @param groups A factor containing the name of the group of each sample +#' analysed; The function will calculate summary statistics for the +#' samples belonging to the same group +#' @param plot_patterns,plot_residuals,plot_results Whether or not to plot +#' the patterns, the residuals and a summary of the results. If so, pdf +#' files are created in the working directory +#' @param save_results Whether to save the results of the estimates. If so, +#' *.csv files are generated +#' +#' @return batch_grouped_estimates A list as long as the number of target +#' analytes, containing the summary of the fitted results (group +#' estimates) +#' +#' @export +#' +#' @examples +#' # Get the sample dataset +#' data("xcms_obj") +#' +#' # Convert the MS data set +#' peak_table <- table_xcms(xcms_obj) +#' +#' # Get the example data frame containing target abalytes +#' data("targets") +#' +#' # Batch process the data +#' batch_grouped_estimates <- batch_labelling(targets=targets, +#' groups=factor(c(rep("C12",4), rep("C13",4))), +#' plot_patterns=FALSE, plot_residuals=FALSE, plot_results=FALSE, save_results=FALSE) +#' +#' @author Ruggero Ferrazza +#' +#' @seealso \link{main_labelling}, \link{group_labelling}, +#' \link{save_labelling}, \link{plot.labelling} +#' -------------------------------------------------------------------- +#' wl-20-02-2018, Tue: add 'peak_table' as argument. +batch_labelling <- function(peak_table, targets, groups, plot_patterns=T, + plot_residuals=F, plot_results=F, + save_results=F){ + + #' attach targets data frame + attach(targets) + + #' Batch process + batch_grouped_estimates <- list() + + for (i in 1:length(compound)){ + batch_fitted <- main_labelling(peak_table, + compound=compound[i], + charge=charge[i], + labelling=labelling[i], + mass_shift=mass_shift[i], + RT=RT[i], + RT_shift=RT_shift[i], + chrom_width=chrom_width[i], + initial_abundance=as.numeric(targets[i,8:ncol(targets)])) + #' plot the patterns + if (plot_patterns) plot(x=batch_fitted, type="patterns", saveplots=T) + #' plot the residuals + if (plot_residuals) plot(x=batch_fitted, type="residuals", saveplots=T) + #' plot the overall results + if (plot_results) plot(x=batch_fitted, type="summary", saveplots=T) + #' save the results to a *.csv file + if (save_results) save_labelling(batch_fitted) + + #' Group the samples and obtain grouped estimates + batch_grouped_estimates[[i]] <- group_labelling(batch_fitted, groups=groups) + } + names(batch_grouped_estimates) <- name_compound + detach(targets) + return(batch_grouped_estimates) +} + + +#' ======================================================================= +#' Compute a single estimated isotopic abundance for each sample group +#' +#' This function groups the fitted abundances in order to give a single +#' estimated value for each sample group, with related standard error of the +#' mean that takes into account both the errors relative to each estimate +#' from the fitting procedure, and the variability across samples. +#' +#' @param fitted_abundances Object of class \code{labelling}. It contains +#' the results of the isotopic pattern analysis @param groups A factor +#' containing the name of the group of each sample analysed; The function +#' will calculate summary statistics for the samples belonging to the same +#' group +#' +#' @return A data frame containing the summary statistics calculated +#' groupwise. For each row (a group), it details: \item{N}{The number of +#' samples in that group} \item{Mean}{The averaged estimated percentage +#' isotopic abundance of the labelling isotope} \item{SE mean}{The standard +#' error of the mean} \item{t_crit}{The critical value for a 95\% confidence +#' interval of the t distribution with N-1 degrees of freedom} \item{Lower +#' 95\% CI}{The lower 95\% confidence interval value} \item{Upper 95\% +#' CI}{The upper 95\% confidence interval value} +#' +#' @details For each group, the average is simply computed by considering +#' that the obtained individual values are representative of the population. +#' +#' As for the standard deviations, they are obtained using the law of total +#' variance: the overall variance in each group is the sum of two distinct +#' contributions, the first one related to the uncertainties associated in +#' each sample estimate, and the second one arising from the spread of the +#' estimates (biological variability). +#' +#' @export +#' +#' @examples \dontrun{ grouped_estimates <- +#' group_labelling(fitted_abundances, groups=factor(c(rep("CTRL",4), +#' rep("TRTD",4)))) +#'} +#' +#' @author Ruggero Ferrazza @keywords manip +#' +#' +group_labelling <- function(fitted_abundances, groups){ + + #' Extract the estimated percentage abundances and the std errors of the + #' fit + estimates <- fitted_abundances$best_estimate + std_err_fit <- fitted_abundances$std_error + + #' Remove NA's from the data + ind_NA <- which(is.na(estimates) | is.na(std_err_fit)) + + if (length(ind_NA) !=0) { + estimates <- estimates[-ind_NA] + std_err_fit <- std_err_fit[-ind_NA] + groups <- groups[-ind_NA] + } + + #' Compute the average for each group + avg <- tapply(estimates, groups, mean) + + #' Compute the variance due to biological variability + var_biol <- tapply(estimates, groups, var) + + #' Compute the variance due to single-sample errors + var_within <- tapply(std_err_fit, groups, + function(x){1/length(x)*sum(x^2)}) + + #' Compute the total variance + var_TOT <- var_biol + var_within + + #' Compute the std error of the MEAN + N <- tapply(groups,groups,length) + std_MEAN <- sqrt( var_TOT / N ) + + #' Compute the 95% Confidence intervals + width <- tapply(groups, groups, function(x){ qt(.975, df=length(x)-1) }) + Lower <- avg - width*std_MEAN + Upper <- avg + width*std_MEAN + + #' Provide the output + grouped_estimates <- data.frame(N, avg, std_MEAN, width, Lower, Upper); + names(grouped_estimates) <- c("N", "Mean", "SE mean", "t_crit", + "Lower 95% CI", "Upper 95% CI") + + return(grouped_estimates) +} + + +#' ======================================================================== +#' Plot method for \code{labelling} objects +#' +#' Produces different types of summary plots for a \code{labelling} object. +#' +#' @param x Object of class \code{labelling} +#' @param type The type of output produced. Available options are +#' "patterns", "residuals", "summary" +#' @param saveplots Should the plots be saved as a PDF file? +#' @param ... Other parameters +#' +#' @return One or more plots +#' @details The default (type 'patterns') plot shows, for each sample in the +#' class \code{labelling} object, the normalized experimental pattern +#' superimposed to its fitted theoretical pattern. By setting type to +#' 'residuals', the function plots the residuals (the differences between +#' experimental and best fitted theoretical patterns). Type 'summary' +#' produces a summary plot showing the estimated percentage abundances +#' with related standard errors. If \code{saveplot} is TRUE, the plots are +#' saved to a PDF file in the working directory. +#' @export +#' +#' @examples +#' \dontrun{ +#' plot(x=fitted_abundances, type="patterns", saveplots=TRUE) +#' plot(x=fitted_abundances, type="residuals", saveplots=TRUE) +#' plot(x=fitted_abundances, type="summary", saveplots=TRUE) +#' } +#' +#' @author Ruggero Ferrazza +#' @keywords hplot +plot.labelling <- function(x, type="patterns", saveplots=F, ...){ + fitted_abundances <- x + plot.new() + old.par <- par(no.readonly = T) + + sample_name <- names(fitted_abundances$best_estimate) + + if (type=="patterns"){ + #' Plot the results + if (saveplots==T) { + pdf(paste(fitted_abundances$compound, "_Isotopic_Patterns", ".pdf", sep=""), width=6.5, height=3) + par(mar=c(3,3,2.5,0.1), mgp=c(2,0.6,0)) + } else par(mar=c(4,4.5,4,0.1), mfrow=c(3,1), ask=T) + + for (k in 1:length(sample_name)){ + + plot(fitted_abundances$x_scale, fitted_abundances$y_exp[,k], type="h", + main=paste(sample_name[k], " , Compound: ", fitted_abundances$compound), + xlab="Target mass", ylab="Normalised intensity", ylim=c(0,110), cex.main=1, ...) + + text=paste("Fitted X Abundance: (", sprintf("%1.3f", fitted_abundances$best_estimate[k]), "+/-", sprintf("%1.3f", fitted_abundances$std_error[k]), ")\ %") + + mtext(text, cex=0.8) + + points(fitted_abundances$x_scale, fitted_abundances$y_theor[,k], + col=2, pch=16, cex=.5) #' col="red" + points(fitted_abundances$x_scale[1], -2.5, pch=17, col="blue") + + legend("top", legend=c("Experimental pattern", "Theoretical pattern"), + lty=c(1,0), pch=c(0,16), pt.cex=c(0,0.6), col=c(1,2), cex=0.7, + horiz=TRUE) + } + } else if (type=="residuals") { + #' Plot the residuals + + if (saveplots==T) { + pdf(paste(fitted_abundances$compound, "_Residuals", ".pdf", sep=""), width=6.5, height=3) + par(mar=c(3,3,2.5,0.1), mgp=c(2,0.6,0)) + } else par(mar=c(4,4.5,4,0.1), mfrow=c(3,1), ask=T) + + + for (k in 1:length(sample_name)){ + + plot(fitted_abundances$x_scale, fitted_abundances$residuals[,k], + type="h", main=paste("Residuals for ", sample_name[k]), + xlab="Target mass", ylab="Normalised intensity", cex.main=1, ...) + text=paste("Fitted X Abundance: (", sprintf("%1.3f", fitted_abundances$best_estimate[k]), "+/-", sprintf("%1.3f", fitted_abundances$std_error[k]), ")\ %") + + mtext(text, cex=0.8) + + abline(h=0, col="gray") + + } + + } else if (type=="summary"){ + + if (saveplots==T) pdf(paste(fitted_abundances$compound, "_Summary", ".pdf", sep=""), width=10, height=7) + par(mar=c(6.4,4.1,4.1,2.1)) + + plot(fitted_abundances$best_estimate, type="p", pch=16, cex=0.6, xaxt="n", + main="Summary of the Estimated Abundances", + ylab="Fitted X abundance [%]", xlab="", cex.main=1.2, ...) + mtext(paste("Compound: ", fitted_abundances$compound)) + axis(side=1, at=1:length(sample_name), labels=sample_name, las=2, cex.axis=0.7) + + segments(x0 = 1:length(sample_name), + y0 = fitted_abundances$best_estimate - fitted_abundances$std_error, + x1 = 1:length(sample_name), + y1 = fitted_abundances$best_estimate + fitted_abundances$std_error, + col = "gray") + + } + + if (saveplots==T) dev.off() else par(old.par) +} + + +#' ======================================================================== +#' Export to csv +#' +#' Function that saves the obtained results to a csv file. +#' +#' @param fitted_abundances Object of class \code{labelling} +#' @param path The directory where to save the csv file. +#' If not specified, the results are saved in the working directory +#' +#' @return The "COMPOUND_Estimated_Abundances.csv" file, containing the +#' results of the analysis. +#' For each sample (one for each row) there are four columns: +#' \enumerate{ +#' \item The estimated percentage abundance of the labelling isotope (either +#' ^2H or ^13C); +#' \item The related standard error coming from the \code{nls} fitting +#' procedure; +#' \item The percentage deviation between theoretical and experimental +#' isotopic patterns; +#' \item The outcome message from the fitting procedure, to undersand +#' whether there have been any convergence problems. +#' } +#' @export +#' @author Ruggero Ferrazza +#' +#' +#' @keywords IO +#' @seealso \link{main_labelling} +#' +save_labelling <-function(fitted_abundances, path=getwd()){ + table <- cbind(fitted_abundances$best_estimate, + fitted_abundances$std_error, + fitted_abundances$dev_percent, + fitted_abundances$warnings) + colnames(table) <- c("Best estimate [%]", "Standard Error [%]", + "Percentage deviation [%]", + "Fitting outcome messages/Warnings") + + filename <- paste(fitted_abundances$compound, "_Estimated_Abundances.csv", sep="") + file <- paste(path, filename, sep="/") + write.csv(x = table, file=file) +} + + +#' ======================================================================== +#' Summary of the labelling fitting +#' +#' Function that produces a summary of the results from an object of class +#' \code{labelling}. +#' +#' @param object Object of class \code{labelling}, output of either +#' \code{\link{main_labelling}} or \code{\link{find_abundance}} functions +#' @param ... Additional parameters +#' +#' @return \item{results}{Matrix containing a summary of the fitted results. +#' It has two rows, the first containing the estimated percentage isotopic +#' abundances of the labelling isotope X (^2H or ^13C), and the second one +#' containing the standard errors from the fitting procedure} +#' @export +#' +#' @author Ruggero Ferrazza +#' +#' +#' @keywords manip +#' +summary.labelling <- function(object, ...){ + + fitted_abundances <- object + best_est <- fitted_abundances$best_estimate + std_error <- fitted_abundances$std_error + results <- rbind(best_est, std_error) + row.names(results) <- c("Best Estimate [%]", "Standard Error [%]") + + return(results) +} + + +#' ====================================================================== +#' Process \code{xcmsSet} +#' +#' Function that properly converts an \code{xcmsSet} object, +#' from package \code{xcms}, into a table of peaks. +#' +#' @param xcms_obj An xcmsSet object +#' +#' @return \item{peak_table}{Data frame extracted from the \code{xcmsSet} +#' object. The first two columns represent mass and retention time of the +#' related peaks} +#' +#' @note The output data frame, required by other functions of the +#' \code{\link{IsotopicLabelling}} R package, can be obtained in a number of +#' other independent ways, such as through proprietary software of the +#' vendor of the MS instrument. +#' +#' @author Ruggero Ferrazza +#' +#' @examples +#' data(xcms_obj) +#' peak_table <- table_xcms(xcms_obj) +#' +#' @keywords manip +#' @export +#' ----------------------------------------------------------------------- +#' wl-03-04-2018, Tue: should provide dot arguments for 'peakTable'. +#' Actually this dot argument is for 'groupval' +#' ----------------------------------------------------------------------- +table_xcms <- function(xcms_obj){ + + #' Check that the file in input is an xcmsSet object + if (class(xcms_obj) != "xcmsSet") + stop("ERROR: The provided object is not an xcmsSet object") + + peak_table <- peakTable(xcms_obj) + n_files <- length(sampnames(xcms_obj)) + peak_table <- peak_table[,c(which(colnames(peak_table)=="mz" | colnames(peak_table)=="rt"), (ncol(peak_table)-n_files+1):ncol(peak_table))] + + return(peak_table) +} + + +#' ====================================================================== +#' @title Example data frame for batch processing +#' +#' @description A data frame containing information on target analytes to +#' batch process. The first 8 columns contain the same parameters to input +#' when using \code{\link{main_labelling}} function. See the details in +#' \code{\link{batch_labelling}} +#' @author Ruggero Ferrazza +#' @examples +#' data(targets) +#' "targets" + + +#' ====================================================================== +#' @title Example data set +#' +#' @description An "xcmsSet" object containing the results of the LC-MS +#' analysis of 8 lipid extract obtained in a ^13C isotopic labelling +#' experiment. +#' The first 4 samples were obtained from cell cultures grown under normal +#' conditions (natural ^13C abundance), whereas in the remaining 4 the cells +#' were grown using uniformly-labelled 99\% ^13C glucose. @format an +#' \code{xcmsSet} object from the package \code{xcms} +#' @source Department of Biochemistry, University of Cambridge - UK +#' @author Dr. Julian L Griffin and Dr. Nyasha Munjoma +#' @examples +#' data("xcms_obj") +#' "xcms_obj" + + +#' ======================================================================== +#' IsotopicLabelling-package +#' +#' The \code{IsotopicLabelling} package allows to analyse the isotopic +#' patterns in MS data obtained in isotopic labelling experiments. From the +#' experimental patterns, the package estimates the isotopic abundance of +#' the stable isotope employed in the labelling experiment (either ^2H or +#' ^13C) inside a specified compound. +#' +#' +#' @section Details: Given a data frame of LC-MS or GC-MS peak intensities +#' or areas (one column for each sample to analyse), the +#' \code{\link{IsotopicLabelling}} package first extracts the isotopic +#' patterns of the specified compound, and then performs an isotopic +#' pattern analysis to estimate the isotopic abundance of the labelling +#' isotope. This is performed through a weighted non-linear least squares +#' fitting procedure, where the resulting estimate is the value for which +#' the theoretical pattern best reproduces the experimental one. During +#' the fitting, the experimental signals are given weights proportional to +#' the square root of their intensity, to correct for the non uniform +#' variance at different intensity levels. The theoretical patterns are +#' computed using the \code{\link[ecipex]{ecipex}} R package. +#' +#' @section Block diagram: +#' The isotopic pattern analysis can be divided into the following steps: +#' \enumerate{ +#' \item Starting from a class \code{xcmsSet} object (from the \code{xcms} R +#' package), generate a data frame of peak signal intensities or areas, with +#' each column corresponding to a sample. This step can be avoided if the +#' data frame is already available (obtained by other means); +#' \item Extract from the data frame the experimental isotopic patterns of +#' the specified compound (one pattern for each sample). In the chemical +#' formula of the compound, the element whose abundance is unknown is called +#' "X"; +#' \item Normalise the patterns and estimate the abundance of the label +#' through a weighted non-linear least squares fitting procedure. +#' \item Summarize the results. +#' } +#' +#' @docType package +#' @name IsotopicLabelling +#' +#' @import xcms +#' @import ecipex +#' @import stringr +#' @import gsubfn +#' +#' @author Ruggero Ferrazza, Pietro Franceschi +NULL + + +#' ======================================================================== +#' WL: Slightly modification of function 'plot.labelling' for Galaxy only. +#' +#' wl-22-05-2018, Tue: For details, see 'plot.labelling' +#' ----------------------------------------------------------------------- +plot.func <- function(x, type="patterns", ...){ + + sample_name <- names(x$best_estimate) + + if (type=="patterns"){ + old.par <- par(mar=c(4,4.5,4,0.1), mfrow=c(3,1)) + for (k in 1:length(sample_name)){ + plot(x$x_scale, x$y_exp[,k], type="h", + main=paste(sample_name[k], " , Compound: ", x$compound), + xlab="Target mass", ylab="Normalised intensity", ylim=c(0,110), cex.main=1, ...) + text=paste("Fitted X Abundance: (", sprintf("%1.3f", x$best_estimate[k]), "+/-", sprintf("%1.3f", x$std_error[k]), ")\ %") + mtext(text, cex=0.8) + points(x$x_scale, x$y_theor[,k], + col=2, pch=16, cex=.5) #' col="red" + points(x$x_scale[1], -2.5, pch=17, col="blue") + legend("top", legend=c("Experimental pattern", "Theoretical pattern"), + lty=c(1,0), pch=c(0,16), pt.cex=c(0,0.6), col=c(1,2), cex=0.7, + horiz=TRUE) + } + } else if (type=="residuals") { + old.par <- par(mar=c(4,4.5,4,0.1), mfrow=c(3,1)) + for (k in 1:length(sample_name)){ + plot(x$x_scale, x$residuals[,k], + type="h", main=paste("Residuals for ", sample_name[k]), + xlab="Target mass", ylab="Normalised intensity", cex.main=1, ...) + text=paste("Fitted X Abundance: (", sprintf("%1.3f", x$best_estimate[k]), "+/-", sprintf("%1.3f", x$std_error[k]), ")\ %") + mtext(text, cex=0.8) + abline(h=0, col="gray") + } + } else if (type=="summary"){ + old.par <- par(mar=c(6.4,4.1,4.1,2.1)) + plot(x$best_estimate, type="p", pch=16, cex=0.6, xaxt="n", + main="Summary of the Estimated Abundances", + ylab="Fitted X abundance [%]", xlab="", cex.main=1.2, ...) + mtext(paste("Compound: ", x$compound)) + axis(side=1, at=1:length(sample_name), labels=sample_name, las=2, cex.axis=0.7) + segments(x0 = 1:length(sample_name), + y0 = x$best_estimate - x$std_error, + x1 = 1:length(sample_name), + y1 = x$best_estimate + x$std_error, + col = "gray") + } + par(old.par) +}
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/pkgs/all_ecipex.R Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,264 @@ + +#' ====================================================================== +#' wl-26-03-2019, Tue: taken from R package 'ecipex'. This is the only +#' function in the package. https://cran.r-project.org/package=ecipex +ecipex <- function(formulas, isoinfo = nistiso, limit = 1e-12, id = FALSE, sortby = "abundance") { + sortby <- match.arg(sortby, c("abundance", "mass")) + + # determine which elements are present in each molecule and the corresponding copy number + #' elementCount <- lapply(formulas, CHNOSZ::count.elements) + elementCount <- lapply(formulas, count.elements) + + # these lists will be used as indices later + elementList <- lapply(elementCount, names) + copyList <- lapply(elementCount, format, scientific = FALSE, trim = TRUE) + + # treat them as vectors for now + elements <- unlist(lapply(elementCount, names)) + copies <- as.numeric(unlist(elementCount)) + + uniqueElements <- unique(unlist(elements)) + + # define a list with an entry for each unique element, stating the unique set of copy numbers that will be required for the formulas provided + compositionList <- lapply(uniqueElements, function(x) { + sort(unique(copies[elements == x])) + }) + names(compositionList) <- uniqueElements + + # determine the maximum copy number for each element in all of the formulas provided. Needed to determine dimensions of isofft array. + maxElements <- sapply(compositionList, max) + + # define a list with an entry for each unique element containing the isotopic expansions for all copy numbers required by the formulas + pureIsos <- lapply(seq(uniqueElements), function(x) { + abundance <- isoinfo$abundance[isoinfo$element == uniqueElements[x]] + mass <- isoinfo$mass[isoinfo$element == uniqueElements[x]] + nucleons <- isoinfo$nucleons[isoinfo$element == uniqueElements[x]] + + # in case abundances of zero were included + mass <- mass[abundance > 0] + abundance <- abundance[abundance > 0] + + # dimensions of isofft array will be isoLength^isoDimension + isoLength <- nextn(maxElements[x] + 1) # may increase length of isofft but makes it more "composite" so that fft can more efficiently be taken + isoDimension <- length(abundance) - 1 + + # for elements with only one isotopic variant + if (isoDimension == 0) { + abundanceOut <- lapply(seq(length(compositionList[[x]])), function(y) { + 1 + }) + massOut <- lapply(seq(length(compositionList[[x]])), function(y) { + compositionList[[x]][y] * mass + }) + + names(abundanceOut) <- compositionList[[x]] + names(massOut) <- compositionList[[x]] + + if (!id) { + return(list("mass" = massOut, "abundance" = abundanceOut)) + } + if (id) { + speciesOut <- lapply(seq(length(compositionList[[x]])), function(y) { + s <- matrix(compositionList[[x]][y]) + colnames(s) <- paste(nucleons, uniqueElements[x], sep = "") + return(s) + }) + names(speciesOut) <- compositionList[[x]] + return(list("mass" = massOut, "abundance" = abundanceOut, "isoSpecies" = speciesOut)) + } + } + + # define array containing abundances for a single atom of the current element. Its dimensions must be able to accomodate the appropriate maxElements-fold convolution without confounding overlap + abundanceIn <- array(rep.int(0, isoLength^isoDimension), dim = rep(isoLength, isoDimension)) + abundanceIn[1] <- abundance[1] + abundanceIn[1 + isoLength^seq(0, isoDimension - 1)] <- abundance[seq(2, isoDimension + 1)] + + # The output of the fft is stored in a hypercube with isoLength^isoDimension entries. We require only the entries in a series of the simplexes it contains. We therefore define an array of the same dimensions as abundanceIn (isoLength^isoDimension) which is enumerated in such a way that it is easy to extract the simplexes and save memory + simplexIndex <- seq(0, isoLength - 1, by = 1) + i <- 1 + while (i < isoDimension) { + simplexIndex <- outer(simplexIndex, seq(0, isoLength - 1, by = 1), FUN = "+") + i <- i + 1 + } + + # perform the actual multidimensional fft convolution to obtain the desired abundances. Also remove abundance-elements lower than than the specified limit to save memory. + fftIn <- fft(abundanceIn) + convolOut <- lapply(compositionList[[x]], function(n) { + arrayOut <- Re(fft(fftIn^n, inverse = TRUE)) / (isoLength)^isoDimension + species <- which((arrayOut >= limit) & (simplexIndex <= n), arr.ind = TRUE) # these indices enable us to determine which isotopic species we are dealing with + return(list("abundance" = arrayOut[species], "species" = species)) + }) + + # obtain the corresponding masses and remove abundance-elements lower than than the specified limit to save memory. + massDiffs <- outer(mass[-1] - mass[1], seq(0, isoLength - 1)) + output <- massDiffs[1, ] + if (length(mass) > 2) { + for (i in 2:nrow(massDiffs)) { + output <- outer(output, massDiffs[i, ], FUN = "+") + } + } + massOut <- lapply(seq_along(compositionList[[x]]), function(n) { + mass[1] * compositionList[[x]][n] + output[convolOut[[n]]$species] + }) + + # sort entries in order of descending abundance + descendingOrder <- lapply(seq_along(compositionList[[x]]), function(y) { + order(convolOut[[y]]$abundance, decreasing = TRUE) + }) + abundanceOut <- lapply(seq_along(compositionList[[x]]), function(y) { + convolOut[[y]]$abundance[descendingOrder[[y]]] + }) + massOut <- lapply(seq_along(compositionList[[x]]), function(y) { + massOut[[y]][descendingOrder[[y]]] + }) + + names(abundanceOut) <- format(compositionList[[x]], scientific = FALSE, trim = TRUE) + names(massOut) <- format(compositionList[[x]], scientific = FALSE, trim = TRUE) + + if (!id) { + return(list("mass" = massOut, "abundance" = abundanceOut)) + } + if (id) { + speciesOut <- lapply(seq_along(compositionList[[x]]), function(y) { # determine the isotopic species of the values listed in massOut and abundanceOut + specMat <- cbind(compositionList[[x]][y] - apply(as.matrix(convolOut[[y]]$species[descendingOrder[[y]], ]) - 1, 1, sum), convolOut[[y]]$species[descendingOrder[[y]], ] - 1) + colnames(specMat) <- paste(nucleons, uniqueElements[x], sep = "") + return(specMat) + }) + names(speciesOut) <- format(compositionList[[x]], scientific = FALSE, trim = TRUE) + + return(list("mass" = massOut, "abundance" = abundanceOut, "isoSpecies" = speciesOut)) + } + }) + names(pureIsos) <- uniqueElements + + + # list that will contain the full isotopic expansion for all formulas + fullIsos <- lapply(seq(formulas), function(x) { + + # extract highest abundance for each atomic species in current formula + maxProbs <- sapply(seq(elementList[[x]]), function(i) { + pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]][1] + }) + + # for each atomic species we immediately discard abundances which are less than the limit after multiplication by highest abundances in all other species. Similarly for masses, and isotopic species + ma <- lapply(seq(elementList[[x]]), function(i) { + z <- pureIsos[[elementList[[x]][i]]]$mass[[copyList[[x]][i]]][pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]] * prod(maxProbs[-i]) > limit] + if (length(z) == 0) { + return(pureIsos[[elementList[[x]][i]]]$mass[[copyList[[x]][i]]][which.max(pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]])]) + } + return(z) + }) + ab <- lapply(seq(elementList[[x]]), function(i) { + z <- pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]][pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]] * prod(maxProbs[-i]) > limit] + if (length(z) == 0) { + return(max(pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]])) + } + return(z) + }) + if (id) { + is <- lapply(seq(elementList[[x]]), function(i) { + if (ncol(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]]) == 1) { + return(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]]) + } # if there is only 1 isotope + z <- as.matrix(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]][pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]] * prod(maxProbs[-i]) > limit, ]) + if (ncol(z) <= 1) { + return(t(as.matrix(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]][which.max(pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]]), ]))) + } + return(z) + }) + } + + # these vectors will contain full isotopic expansions, but initially they contain the first elemental expansion + moleculeMass <- ma[[1]] + moleculeAbundance <- ab[[1]] + if (id) { + moleculeSpecies <- is[[1]] + } + + # fold them an appropriate number of times + # each time we fold, a number of abundances will fall below limit and these are excluded. Furthermore, we can exclude abundances that are less than the limit after they have been multiplied by the product of the highest abundances in the remaining atomic species + remainingMaxAbundance <- c(cumprod(maxProbs[c(length(maxProbs):1)])[c(length(maxProbs):1)], 1) # compare with e.g. prod(maxProbs[c(3:5)]) + i <- 2 + while (i <= length(elementList[[x]])) { + moleculeMass <- outer(moleculeMass, pureIsos[[elementList[[x]][i]]]$mass[[copyList[[x]][i]]], FUN = "+") + moleculeAbundance <- outer(moleculeAbundance, pureIsos[[elementList[[x]][i]]]$abundance[[copyList[[x]][i]]]) + keepers <- which(moleculeAbundance > limit / remainingMaxAbundance[i + 1], arr.ind = TRUE) + + moleculeMass <- moleculeMass[keepers] + moleculeAbundance <- moleculeAbundance[keepers] + + if (id) { + moleculeSpecies <- cbind(matrix(moleculeSpecies[keepers[, 1], ], ncol = ncol(moleculeSpecies), dimnames = list(NULL, colnames(moleculeSpecies))), matrix(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]][keepers[, 2], ], ncol = ncol(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]]), dimnames = list(NULL, colnames(pureIsos[[elementList[[x]][i]]]$isoSpecies[[copyList[[x]][i]]])))) + } + i <- i + 1 + } + + if (sortby == "abundance") { + dex <- order(moleculeAbundance, decreasing = TRUE) + } + if (sortby == "mass") { + dex <- order(moleculeMass, decreasing = FALSE) + } + + if (id) { + return(cbind(data.frame("mass" = moleculeMass[dex], "abundance" = moleculeAbundance[dex]), matrix(moleculeSpecies[dex, ], ncol = ncol(moleculeSpecies), dimnames = list(NULL, colnames(moleculeSpecies))))) + } + if (!id) { + return(data.frame("mass" = moleculeMass[dex], "abundance" = moleculeAbundance[dex])) + } + }) + names(fullIsos) <- formulas + + return(fullIsos) +} + +#' ====================================================================== +#' wl-26-03-2019, Tue: From function 'makeup.R' of R package 'CHNOSZ' +#' https://cran.r-project.org/package=CHNOSZ +count.elements <- function(formula) { + # count the elements in a chemical formula 20120111 jmd + # this function expects a simple formula, + # no charge or parenthetical or suffixed subformulas + # regular expressions inspired by an answer on + # http://stackoverflow.com/questions/4116786/parsing-a-chemical-formula-from-a-string-in-c + #elementRegex <- "([A-Z][a-z]*)([0-9]*)" + elementSymbol <- "([A-Z][a-z]*)" + # here, element coefficients can be signed (+ or -) and have a decimal point + elementCoeff <- "((\\+|-|\\.|[0-9])*)" + elementRegex <- paste(elementSymbol, elementCoeff, sep="") + # stop if it doesn't look like a chemical formula + validateRegex <- paste("^(", elementRegex, ")+$", sep="") + if(length(grep(validateRegex, formula)) == 0) + stop(paste("'",formula,"' is not a simple chemical formula", sep="", collapse="\n")) + # where to put the output + element <- character() + count <- numeric() + # from now use "f" for formula to make writing the code easier + f <- formula + # we want to find the starting positions of all the elemental symbols + # make substrings, starting at every position in the formula + fsub <- sapply(1:nchar(f), function(i) substr(f, i, nchar(f))) + # get the numbers (positions) that start with an elemental symbol + # i.e. an uppercase letter + ielem <- grep("^[A-Z]", fsub) + # for each elemental symbol, j is the position before the start of the next + # symbol (or the position of the last character of the formula) + jelem <- c(tail(ielem - 1, -1), nchar(f)) + # assemble the stuff: each symbol-coefficient combination + ec <- sapply(seq_along(ielem), function(i) substr(f, ielem[i], jelem[i])) + # get the individual element symbols and coefficients + myelement <- gsub(elementCoeff, "", ec) + mycount <- as.numeric(gsub(elementSymbol, "", ec)) + # any missing coefficients are unity + mycount[is.na(mycount)] <- 1 + # append to the output + element <- c(element, myelement) + count <- c(count, mycount) + # in case there are repeated elements, sum all of their counts + # (tapply hint from https://stat.ethz.ch/pipermail/r-help/2011-January/265341.html) + # use simplify=FALSE followed by unlist to get a vector, not array 20171005 + out <- unlist(tapply(count, element, sum, simplify=FALSE)) + # tapply returns alphabetical sorted list. keep the order appearing in the formula + out <- out[match(unique(element), names(out))] + return(out) +}
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/test-data/ecamam12.tsv Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,2932 @@ +mz rt 12C_Lys_1 12C_Lys_2 12C_Lys_3 12C_Glu_4 12C_Glu_5 12C_Glu_6 12C_Lys_7 12C_Lys_8 12C_Lys_9 13C_Lys_10 13C_Lys_11 13C_Lys_12 12C_Glu_13 12C_Glu_14 12C_Glu_15 13C_Glu_16 13C_Glu_17 13C_Glu_18 12C_Lys_19 12C_Lys_20 12C_Lys_21 13C_Lys_22 13C_Lys_23 13C_Lys_24 12C_Glu_25 12C_Glu_26 12C_Glu_27 13C_Glu_28 13C_Glu_29 13C_Glu_30 12C_Lys_31 12C_Lys_32 12C_Lys_33 13C_Lys_34 13C_Lys_35 13C_Lys_36 12C_Glu_37 12C_Glu_38 12C_Glu_39 13C_Glu_40 13C_Glu_41 13C_Glu_42 +110.0601 17.21 64237.895874765 85404.6626545847 32425.3185248472 35199.1071358178 30782.3477830926 38682.3401581779 36693.6891711573 86653.8711746875 26133.633111888 26077.8013255438 74455.8490565445 32117.7217233968 26940.9206544125 37088.7049038669 39683.9716807678 18671.8022017972 28737.6036771725 37760.9328511775 35660.4325396485 92276.6948223148 106259.108451708 52186.6165989799 103021.416608429 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/test-data/ecamam12_grp.tsv Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,43 @@ +12C_Lys +12C_Lys +12C_Lys +12C_Glu +12C_Glu +12C_Glu +12C_Lys +12C_Lys +12C_Lys +13C_Lys +13C_Lys +13C_Lys +12C_Glu +12C_Glu +12C_Glu +13C_Glu +13C_Glu +13C_Glu +12C_Lys +12C_Lys +12C_Lys +13C_Lys +13C_Lys +13C_Lys +12C_Glu +12C_Glu +12C_Glu +13C_Glu +13C_Glu +13C_Glu +12C_Lys +12C_Lys +12C_Lys +13C_Lys +13C_Lys +13C_Lys +12C_Glu +12C_Glu +12C_Glu +13C_Glu +13C_Glu +13C_Glu +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/test-data/ecamam12_tar.tsv Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,7 @@ +name_compound compound charge labelling RT RT_shift chrom_width mass_shift initial_abundance +[TAG_46_0+NH4]+ X49H94NO6 1 C 395 20 9 0.05 NA +[TAG_46_1+NH4]+ X49H92NO6 1 C 388 20 9 0.05 NA +[TAG_46_2+NH4]+ X49H90NO6 1 C 380 20 9 0.05 NA +[TAG_48_0+NH4]+ X51H96NO6 1 C 403 20 9 0.05 NA +[TAG_48_1+NH4]+ X51H94NO6 1 C 396 20 9 0.05 NA +[TAG_48_2+NH4]+ X51H92NO6 1 C 385 20 9 0.05 NA
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/test-data/res/xcms_tar_res.tsv Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,4 @@ + name_compound compound charge labelling RT RT_shift chrom_width mass_shift initial_abundance + [PC_32_2+H]+ X40H77NO8P 1 C 285 20 7 0.05 NA + [PC_32_1+H]+ X40H79NO8P 1 C 360 20 10 0.05 NA + [PC_32_2+H]+ X42H81NO8P 1 C 370 20 13 0.05 NA
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/test-data/xcms_grp.tsv Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,8 @@ +C12 +C12 +C12 +C12 +C13 +C13 +C13 +C13
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/test-data/xcms_tar.tsv Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,10 @@ +name_compound compound charge labelling RT RT_shift chrom_width mass_shift initial_abundance +[PC_32_2+H]+ X40H77NO8P 1 C 285 20 7 0.05 NA +[PC_32_1+H]+ X40H79NO8P 1 C 360 20 10 0.05 NA +[PC_34_2+H]+ X42H81NO8P 1 C 370 30 13 0.05 NA +[PC_34_1+H]+ X42H83NO8P 1 C 474 30 16 0.05 NA +[TAG_48_3+NH4]+ X51H96NO6 1 C 900 20 9 0.05 NA +[TAG_48_2+NH4]+ X51H98NO6 1 C 920 20 9 0.05 NA +[TAG_50_3+NH4]+ X53H100NO6 1 C 921 20 9 0.05 NA +[TAG_50_2+NH4]+ X53H102NO6 1 C 939 20 8 0.05 NA +[TAG_52_2+NH4]+ X55H106NO6 1 C 957 20 8 0.05 NA
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/isolab/test-data/xcms_tar_1.tsv Tue Oct 22 04:25:30 2019 -0400 @@ -0,0 +1,4 @@ +name_compound compound charge labelling RT RT_shift chrom_width mass_shift initial_abundance +[PC_32_2+H]+ X40H77NO8P 1 C 285 20 7 0.05 NA +[PC_32_1+H]+ X40H79NO8P 1 C 360 20 10 0.05 NA +[PC_34_2+H]+ X42H81NO8P 1 C 370 30 13 0.05 NA