diff --git a/tools/parsec/.shed.yml b/tools/parsec/.shed.yml new file mode 100644 index 000000000..a08acee7f --- /dev/null +++ b/tools/parsec/.shed.yml @@ -0,0 +1,7 @@ +categories: [Metabolomics] +description: 'Batch correction for extracted metabolomics data based on mixed models' +homepage_url: http://workflow4metabolomics.org +remote_repository_url: https://github.com/workflow4metabolomics/tools-metabolomics +long_description: 'This Galaxy tool is designed to correct batch and cohort effects in intensity measurements from metabolomic studies. Using a mixed-model approach, it adjusts intensity values while accounting for batch and injection order effects.' +name: parsec +owner: workflow4metabolomics diff --git a/tools/parsec/README.md b/tools/parsec/README.md new file mode 100644 index 000000000..1ebe7b19a --- /dev/null +++ b/tools/parsec/README.md @@ -0,0 +1,113 @@ +# Galaxy Tool Documentation: Batch Cohort Correction + +## Overview +This Galaxy tool is designed to correct batch and cohort effects in intensity measurements from scientific studies. Using a mixed-model approach, it adjusts intensity values while accounting for batch (random) and injection order (fixed) effects. + +--- + +## Table of Contents +1. [Overview](#overview) +2. [Prerequisites](#prerequisites) +3. [Installation](#installation) +4. [Inputs](#inputs) +5. [Outputs](#outputs) +6. [Usage Example](#usage-example) +7. [Commands Executed by Galaxy](#commands-executed-by-galaxy) +8. [Important Notes](#important-notes) +9. [Contributing](#contributing) +10. [License](#license) +11. [About](#about) + +--- + +## Prerequisites +- **Galaxy Platform**: Ensure access to a functional Galaxy instance. +- **R version 4.2.2**: The tool relies on R for computations. +- Required R packages: `r-optparse`, `r-dplyr`, `r-lme4`. + +--- + +## Installation +Download the tool from the Galaxy repository or install it directly on your Galaxy instance: + +```bash +git clone https://github.com/your_name/your_project.git +``` + +--- + +## Inputs +The input file should be in CSV format and include the following columns: +- **Batch**: Batch identifier (optional for batch correction). +- **SampleID**: Sample identifier. +- **Injection_Order**: Injection order (mandatory for correction). +- **Ion1, Ion2, ...**: Intensity columns to be corrected. + +**Sample Input File:** +```csv +SampleID,Batch,Injection_Order,Ion1,Ion2 +1,1,5,500,300 +2,1,15,520,310 +3,2,25,490,290 +4,2,35,505,295 +``` + +--- + +## Outputs +The output will also be in CSV format, with corrected intensity values. + +**Sample Output File:** +```csv +SampleID,Batch,Injection_Order,Ion1,Ion2 +1,1,5,-0.2464,-0.2464 +2,1,15,1.3362,1.3362 +3,2,25,-0.5720,-0.5719 +4,2,35,0.3269,0.3268 +``` + +--- + +## Usage Example +1. Upload your CSV file to Galaxy. +2. Select the **Batch Cohort Correction** tool in your workflow. +3. Specify the input file and set a name for the output file. +4. Run the job and retrieve the corrected output file. + +--- + +## Commands Executed by Galaxy +The process will run the following command: + +```bash +Rscript $__tool_directory__/executable_func.R --input $input --output $output +``` + +--- + +## Important Notes +- **Injection_Order**: Mandatory for accurate corrections. +- **CSV Format**: Ensure the file is properly formatted with columns separated by commas. +- Malformed or improperly formatted files will result in explicit errors. + +--- + +## Contributing +1. Fork the repository. +2. Create a branch for your updates. +3. Submit a pull request. +4. Report bugs or suggest improvements in the Issues section. + +--- + +## License +_here we will write about the_ `LICENSE` + +--- + +## About +### Authors: +- **Elfried Salanon** +📅 **Date:** 2025 +- **Marie Lefebvre** +📅 **Date:** 2025 diff --git a/tools/parsec/parsec.R b/tools/parsec/parsec.R new file mode 100644 index 000000000..f4500ef27 --- /dev/null +++ b/tools/parsec/parsec.R @@ -0,0 +1,154 @@ +options(warn = -1) +# --- IMPORT PACKAGES --- +suppressPackageStartupMessages({ + library(optparse) + library(lme4) +}) + +# --- MAIN FUNCTION (CORRECTION) --- +batch_cohort_correction <- function( + data, + batch_col, + injection_order_col, + intensity_cols) { + # Checks for mandatory columns + missing_cols <- setdiff( + c(batch_col, intensity_cols, injection_order_col), + colnames(data) + ) + if (length(missing_cols) > 0) { + stop( + paste( + "❌ missing columns", + paste(missing_cols, collapse = ", ") + ) + ) + } + + # 🔧 Cleaning the data and conversion to numeric values + data[intensity_cols] <- lapply(data[intensity_cols], function(x) { + x <- gsub("\\s+", "", as.character(x)) + as.numeric(x) + }) + + # 1. Log-transform + data[intensity_cols] <- lapply(data[intensity_cols], log1p) + + # 2. Batch standardisation + data <- unsplit( + lapply( + split(data, data[[batch_col]]), + function(df) { + df[intensity_cols] <- lapply( + df[intensity_cols], + function(col) as.numeric(scale(col)) + ) + df + } + ), + data[[batch_col]] + ) + + # 3. Linear mixed model + for (col in intensity_cols) { + model <- lmer( + as.formula(paste0( + col, + " ~ ", injection_order_col, " + (1|", batch_col, ")" + )), + data = data, + REML = TRUE, + control = lmerControl(check.conv.singular = "ignore") + ) + data[[col]] <- residuals(model) + } + + # 4. Inverse transform + data[intensity_cols] <- lapply(data[intensity_cols], expm1) + + return(data) +} + +# --- CLI ARGUMENTS --- +option_list <- list( + make_option( + c("-d", "--dataMatrix"), + type = "character", + help = "Data matrix" + ), + make_option( + c("-s", "--sampleMData"), + type = "character", + help = "Sample metadata" + ), + make_option( + c("-v", "--variableMData"), + type = "character", + help = "Variable metadata" + ), + make_option( + c("-o", "--output"), + type = "character", + help = "Output file" + ) +) +opt <- parse_args(OptionParser(option_list = option_list)) + +# --- FILE LOADINGS --- +if (!all(file.exists(opt$dataMatrice, opt$sampleMData, opt$variableMData))) { + stop("❌ At least one of the input files could not be found !") +} + +data_matrix <- read.csv( + opt$dataMatrix, + header = TRUE, + sep = "\t", + row.names = 1 +) +sample_metadata <- read.csv( + opt$sampleMData, + header = TRUE, + sep = "\t", + row.names = 1 +) +variable_metadata <- read.csv( + opt$variableMData, + header = TRUE, + sep = "\t", + row.names = 1 +) + + +# --- DATA TRANSPOSE --- +data_t <- as.data.frame(t(data_matrix)) + +if (ncol(data_t) != nrow(variable_metadata)) { + stop("❌ Incompatibility: nb of variables ≠ nb of variableMetadata") +} + +# --- COLUMNS SUBJECTED TO CORRECTION --- +intensity_cols <- rownames(variable_metadata) + +# --- DM+SM FUSION --- +data_set <- transform( + merge(sample_metadata, data_t, by = 0), + row.names = Row.names, + Row.names = NULL +) + +# --- CORRECTION--- +corrected_data <- batch_cohort_correction( + data_set, + batch_col = "batch", + injection_order_col = "injectionOrder", + intensity_cols = intensity_cols +) + +# --- FINAL EXPORT --- +write.table( + round(corrected_data[intensity_cols], 10), + file = opt$output, + quote = TRUE, + row.names = TRUE, + sep = "\t" +) diff --git a/tools/parsec/parsec.xml b/tools/parsec/parsec.xml new file mode 100644 index 000000000..0521de26e --- /dev/null +++ b/tools/parsec/parsec.xml @@ -0,0 +1,263 @@ + + Corrects for batch and cohort effects on ion intensities using a mixed-model approach + + topic_3172 + topic_0092 + + + + + + + r-base + r-optparse + r-lme4 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + `_ + | + + +------------ +OUTPUT FILES +------------ + ++----------------------------+---------+ +| Parameter : num + label | Format | ++============================+=========+ +| 1 : Data matrix file | tabular | ++----------------------------+---------+ + +Data matrix file contains the new intensity values of the variables. + | + +---------------------------- +EXAMPLE OF WORKFLOW POSITION +---------------------------- + +This tool can be used after a complete extraction of metabolomics data and before the statistical analysis of the data. + +--------------------------------------------------- + +=============== +TOOL PARAMETERS +=============== + +No other parameters + +--------------------------------------------------- + +============== +EXAMPLE OF USE +============== + +Example: + +--------------- +Sample Metadata +--------------- + ++----------------+-------+-----+--------+------------+-----------------+ +| sampleMetadata | Group |Osmo | batch | sampleType | injectionOrder | ++================+=======+=====+========+============+=================+ +| Samp1 | A |390 | B2 | sample | 10 | ++----------------+-------+-----+--------+------------+-----------------+ +| Samp2 | A |860 | B2 | sample | 11 | ++----------------+-------+-----+--------+------------+-----------------+ +| ... | ... |... | ... | ... | ... | ++----------------+-------+-----+--------+------------+-----------------+ +| Samp(n) | A |678 | B5 | sample | 350 | ++----------------+-------+-----+--------+------------+-----------------+ + +----------------- +Variable Metadata +----------------- + ++------------------+--------+--------+--------+------+--------+--------------+ +| variableMetadata | mz | mzmin | mzmax | rt | rtmin | rtmax | ++==================+========+========+========+======+========+==============+ +| Var1 |411.349 |411.325 |411.328 |9.839 | 9.836 | 9.843 | ++------------------+--------+--------+--------+------+--------+--------------+ +| Var2 |132.868 |132.867 |132.869 |16.431| 16.131 | 16.738 | ++------------------+--------+--------+--------+------+--------+--------------+ +| ... | ... | ... | ... | ... | ... | ... | ++------------------+--------+--------+--------+------+--------+--------------+ +| Var(m) |842.627 |842.578 |842.647 |12.592|12.567 | 12.608 | ++------------------+--------+--------+--------+------+--------+--------------+ + +------------------------------------ +Data Matrix (transposed in the tool) +------------------------------------ + ++----------+-------+-------+--------+ +|dataMatrix| Samp1 | Samp2 | Samp(n)| ++==========+=======+=======+========+ +|Var1 |int1.1 |int1.2 | int1.n | ++----------+-------+-------+--------+ +|Var2 |int2.1 |int2.2 | int2.n | ++----------+-------+-------+--------+ +|... | ... | ... | ... | ++----------+-------+-------+--------+ +|Var(m) |intm.1 |intm.2 | intm.n | ++----------+-------+-------+--------+ + +----------------------------------- +Corrected Output (after processing) +----------------------------------- + ++----------+-------+-------+--------+ +|dataMatrix| Samp1 | Samp2 | Samp(n)| ++==========+=======+=======+========+ +|Var1 |int1.1'|int1.2'| int1.n'| ++----------+-------+-------+--------+ +|Var2 |int2.1'|int2.2'| int2.n'| ++----------+-------+-------+--------+ +|... | ... | ... | ... | ++----------+-------+-------+--------+ +|Var(m) |intm.1'|intm.2'| intm.n'| ++----------+-------+-------+--------+ + +------------ +KNOWN ISSUES +------------ + + +========== +CHANGE LOG +========== + +------------------- +Version 0.1+galaxy1 +------------------- + +Initial version + + ]]> + + + + @software{swh-dir-f166076, + author = "Salanon, Elfried and Comte, Blandine and Boccard, Julien and Pujos-Guillot, Estelle ", + organization = "Université Clermont Auvergne, INRAE, UNH, Plateforme d’Exploration du Métabolisme, MetaboHUB Clermont, Clermont-Ferrand, France and School of Pharmaceutical Sciences, University of Geneva, Geneva, Switzerland", + license = "CC-BY-NC-4.0", + abstract = "This algorithm performs batch effect and cohort effect correction on intensity data using a statistical modeling approach based on linear mixed models (LMM). This tool is especially suited for omics or high-throughput datasets, where batch or injection order can introduce unwanted variability.", + date = "2025-06-13", + year = "2025", + month = jun, + file = "https://github.com/inrae/PARSEC", + repository = "https://github.com/inrae/PARSEC", + title = "PARSEC", + version = "1.0.0", + swhid = "swh:1:dir:f16607641d45c7ae90571e847660d9040ca5723f;origin=https://github.com/inrae/PARSEC;visit=swh:1:snp:6ead07484c3aa11bdecba951b42a5d037e1cbf0c;anchor=swh:1:rev:51c7d9c1e08354ffcccb208e3f355a4cd6a9d60b" + } + + + + diff --git a/tools/parsec/test-data/Dataprocessing_dataMatrix.txt b/tools/parsec/test-data/Dataprocessing_dataMatrix.txt new file mode 100644 index 000000000..452ce7e3d --- /dev/null +++ b/tools/parsec/test-data/Dataprocessing_dataMatrix.txt @@ -0,0 +1,201 @@ +dataMatrix Samp1 Samp2 Samp3 Samp4 Samp5 Samp6 Samp7 Samp8 Samp9 Samp10 Samp11 Samp12 Samp13 Samp14 Samp15 Samp16 Samp17 Samp18 Samp19 Samp20 Samp21 Samp22 Samp23 Samp24 Samp25 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B1 sample 7 +Samp24 B 622 B1 sample 9 +Samp25 B 1014 B1 sample 19 +Samp26 B 767 B2 sample 30 +Samp27 B 624 B2 sample 40 +Samp28 B 546 B1 sample 5 +Samp29 B 899 B1 sample 21 +Samp30 B 380 B2 sample 33 +Pool1 B1 pool 4 +Pool2 B1 pool 10 +Pool3 B1 pool 16 +Pool4 B1 pool 22 +Pool5 B2 pool 26 +Pool6 B2 pool 32 +Pool7 B2 pool 38 +Pool8 B2 pool 44 +Blank1 B1 blank 1 +Blank2 B1 blank 2 +Blank3 B1 blank 3 +Blank4 B2 blank 23 +Blank5 B2 blank 24 +Blank6 B2 blank 25 diff --git a/tools/parsec/test-data/Dataprocessing_sampleMetadata_missing_injection_order.txt b/tools/parsec/test-data/Dataprocessing_sampleMetadata_missing_injection_order.txt new file mode 100644 index 000000000..d8a5a918f --- /dev/null +++ b/tools/parsec/test-data/Dataprocessing_sampleMetadata_missing_injection_order.txt @@ -0,0 +1,45 @@ +sampleMetadata Group Osmo batch sampleType +Samp1 A 389 B2 sample +Samp2 A 857 B2 sample +Samp3 A 978 B1 sample +Samp4 A 317 B1 sample +Samp5 A 633 B1 sample +Samp6 A 292 B2 sample +Samp7 A 995 B1 sample +Samp8 A 1035 B2 sample +Samp9 A 1120 B2 sample +Samp10 A 1175 B2 sample +Samp11 A 902 B1 sample +Samp12 A 291 B1 sample +Samp13 A 894 B1 sample +Samp14 A 482 B2 sample +Samp15 A 1019 B2 sample +Samp16 B 1120 B2 sample +Samp17 B 479 B1 sample +Samp18 B 435 B2 sample +Samp19 B 903 B1 sample +Samp20 B 860 B2 sample +Samp21 B 410 B2 sample +Samp22 B 938 B1 sample +Samp23 B 1150 B1 sample +Samp24 B 622 B1 sample +Samp25 B 1014 B1 sample +Samp26 B 767 B2 sample +Samp27 B 624 B2 sample +Samp28 B 546 B1 sample +Samp29 B 899 B1 sample +Samp30 B 380 B2 sample +Pool1 B1 pool +Pool2 B1 pool +Pool3 B1 pool +Pool4 B1 pool +Pool5 B2 pool +Pool6 B2 pool +Pool7 B2 pool +Pool8 B2 pool +Blank1 B1 blank +Blank2 B1 blank +Blank3 B1 blank +Blank4 B2 blank +Blank5 B2 blank +Blank6 B2 blank diff --git a/tools/parsec/test-data/Dataprocessing_variableMetadata.txt b/tools/parsec/test-data/Dataprocessing_variableMetadata.txt new file mode 100644 index 000000000..4c3b1dd19 --- /dev/null +++ b/tools/parsec/test-data/Dataprocessing_variableMetadata.txt @@ -0,0 +1,201 @@ +variableMetadata mz mzmin mzmax rt rtmin rtmax +Var1 411.324949062189 411.324949060944 411.328101409696 9.83875936348509 9.83610100762266 9.84265924099634 +Var2 132.868473699965 132.867360812174 132.869181044469 16.4318977259949 16.1310904303817 16.7378976534623 +Var3 371.185681542037 371.182979209787 371.18568154378 8.05656689405994 7.99896330379095 8.08515209017686 +Var4 304.022998228612 304.022998228402 304.025001390933 5.47197074210081 5.45919464432173 5.47520523184065 +Var5 259.024543634542 259.018242513435 259.026118951232 7.67074356137148 7.58363694024954 7.73945197618901 +Var6 543.292479351776 543.292479351776 543.297264628903 6.75754576304198 6.72425244195182 6.77258755115701 +Var7 327.101328870785 327.09909336643 327.101328870846 7.00980053585326 7.00670898255093 7.01372507461631 +Var8 178.978226054058 178.977293462765 178.980035670959 0.123176929115657 0.0130063863905926 0.275536554578397 +Var9 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267.097635205151 267.104233437264 5.705235563174 5.69245445345628 5.71021111595066 +Var92 208.140369416334 208.139234699746 208.141504142132 9.70102716251465 9.69355577649574 9.70647905492878 +Var93 393.070306556061 393.067361747905 393.076196288285 6.70903147794779 6.59876121750504 6.75525450464875 +Var94 231.029485621535 231.022850999281 231.030812580788 7.71479858748128 7.67900018650118 7.75896883755109 +Var95 282.119866646598 282.118076028852 282.121657281935 6.43558880223799 6.42747698774508 6.44514145973108 +Var96 199.095053219766 199.093991661855 199.096114786136 6.24214024510884 6.01547832863355 6.25545570800365 +Var97 303.111614388809 303.107626122897 303.111614388936 6.07314539112207 6.06364887118816 6.0757412699054 +Var98 204.007879468322 204.007879468168 204.011182793129 6.14885966739345 5.98247863849442 6.45057224718734 +Var99 218.04983148144 218.047398075141 218.051048199887 0.884135957516868 0.873028800235455 0.89141308869991 +Var100 186.977317874311 186.972487293255 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182.046375362391 3.44877971555426 3.23251252583258 3.55144440721723 +Var110 406.18798178266 406.187981782599 406.191075261217 6.83301751354664 6.80637340859174 6.84438625082443 +Var111 474.122327687562 474.118426590869 474.126228834371 4.39681692789841 4.38966204485126 4.40518462469156 +Var112 100.931719841364 100.93136920434 100.931727920294 16.625237005177 16.4170916317605 16.6523164018498 +Var113 182.025957339454 182.024101324738 182.026885357521 5.38501407989623 5.38419897426563 5.38576167255017 +Var114 215.038387952943 215.037196362977 215.040771162614 7.74054772371951 7.72509209373835 7.79880143876949 +Var115 342.123886377918 342.119103879641 342.126277665201 7.79039069403679 7.6546797002883 7.80342300093948 +Var116 228.863327157296 228.862018828062 228.864635497772 0.851353548713338 0.826779626708204 0.861417527617114 +Var117 413.16576346719 413.162589969954 413.168937000803 7.04240005434764 7.01465769225471 7.12970954376579 +Var118 225.07753149117 225.077531491134 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