Mercurial > repos > recetox > recetox_aplcms_correct_time
changeset 2:353b9d58d360 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_aplcms commit 724ecb1b81ebd8a67488b8a9397177b2ff0357db
| author | recetox |
|---|---|
| date | Wed, 24 May 2023 14:49:35 +0000 |
| parents | 7b0bf5d403ba |
| children | 5f667da3804a |
| files | help.xml macros.xml recetox_aplcms_correct_time.xml test-data/remove_noise_docker.parquet utils.R |
| diffstat | 5 files changed, 13 insertions(+), 45 deletions(-) [+] |
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--- a/help.xml Mon Apr 03 14:56:27 2023 +0000 +++ b/help.xml Wed May 24 14:49:35 2023 +0000 @@ -110,7 +110,6 @@ ================================= Group features with `mz` and `rt` using tolerances within the tolerance into clusters, creating larger features from raw data points. -Custom tolerances for `mz` and `rt` are computed based on the given parameters. The tool takes a collection of all detected features and computes the clusters over a global feature table, adding the `sample_id` and `cluster` columns to the table. Example Output @@ -133,7 +132,7 @@ recetox-aplcms - correct time ============================= -Apply spline-based retention time correction to a feature table given the template table and the computed `mz` and `rt` tolerances. +Apply spline-based retention time correction to a feature table given the template table and the `mz` and `rt` tolerances. Example Output --------------
--- a/macros.xml Mon Apr 03 14:56:27 2023 +0000 +++ b/macros.xml Wed May 24 14:49:35 2023 +0000 @@ -1,5 +1,5 @@ <macros> - <token name="@TOOL_VERSION@">0.10.3</token> + <token name="@TOOL_VERSION@">0.11.0</token> <xml name="requirements"> <requirements> <requirement type="package" version="@TOOL_VERSION@">r-recetox-aplcms</requirement> @@ -93,32 +93,11 @@ </section> </xml> - <xml name="compute_clusters_params"> - <conditional name="tolerances_input_method"> - <param name="input_method" type="select" display="radio" label="Tolerances input method" - help="Tolerances can be entered directly or loaded from a file."> - <option value="direct" selected="true">direct</option> - <option value="file">file</option> - </param> - <when value="direct"> - <param name="mz_tol_relative" type="float" optional="true" label="Relative m/z tolerance" - help="Relative m/z tolerance to use for grouping features. - If not provided, it is calculated from the data using kernel density estimation." /> - <param name="rt_tol_relative" type="float" optional="true" label="Relative rt tolerance [unit corresponds to the retention time]" - help="Relative retention time tolerance to use for grouping features. - If not provided, it is calculated from the data using kernel density estimation." /> - </when> - <when value="file"> - <param label="Input tolerances values" name="input_tolerances" type="data" format="parquet" - help="Table containing tolerance values." /> - </when> - </conditional> - <param name="mz_tol_absolute" type="float" label="Minimal absolute m/z tolerance [Da]" value="1e-05" - help="During the clustering, an m/z tolerance is computed based on the data and the specified relative tolerance. - This parameter allows the specification of a minimal value of this tolerance." /> - <param name="mz_max_diff" type="float" label="Maximal m/z difference [Da]" value="0.01" - help="Maximum allowed difference between feature m/z values to belong to the same cluster." /> - + <xml name="tolerances"> + <param name="mz_tol_relative_ppm" type="float" value="10" label="Relative m/z tolerance [ppm]" + help="Relative m/z tolerance to use for grouping features." /> + <param name="rt_tol" type="float" value="5" label="Retention time tolerance [unit corresponds to the retention time]" + help="Retention time tolerance to use for grouping features." /> </xml> <xml name="recover_weaker_params">
--- a/recetox_aplcms_correct_time.xml Mon Apr 03 14:56:27 2023 +0000 +++ b/recetox_aplcms_correct_time.xml Wed May 24 14:49:35 2023 +0000 @@ -20,13 +20,12 @@ } template_features <- load_data_from_parquet_file('$template') - tolerances <- load_data_from_parquet_file('$tolerances') corrected_table <- correct_time( this.feature = features_table, template_features = template_features, - mz_tol_relative = get_mz_tol(tolerances), - rt_tol_relative = get_rt_tol(tolerances) + mz_tol_relative = $mz_tol_relative_ppm * 1e-06, + rt_tol_relative = $rt_tol ) corrected_table <- save_sample_name(corrected_table, sample_name) @@ -39,8 +38,7 @@ help="Mass spectrometry clustered features table." /> <param label="Input template features table" name="template" type="data" format="parquet" help="Template features table." /> - <param label="Input tolerances values" name="tolerances" type="data" format="parquet" - help="Table containing tolerance values." /> + <expand macro="tolerances"/> </inputs> <outputs>
--- a/utils.R Mon Apr 03 14:56:27 2023 +0000 +++ b/utils.R Wed May 24 14:49:35 2023 +0000 @@ -39,11 +39,11 @@ return(features) } -save_parquet_collection <- function(table, sample_names, subdir) { +save_parquet_collection <- function(feature_tables, sample_names, subdir) { dir.create(subdir) - for (i in seq_len(length(table$feature_tables))) { + for (i in seq_len(length(feature_tables))) { filename <- file.path(subdir, paste0(subdir, "_", sample_names[i], ".parquet")) - feature_table <- as.data.frame(table$feature_tables[[i]]) + feature_table <- as.data.frame(feature_tables[[i]]) feature_table <- save_sample_name(feature_table, sample_names[i]) arrow::write_parquet(feature_table, filename) } @@ -59,14 +59,6 @@ arrow::write_parquet(data.frame(mz_tolerance, rt_tolerance), tol_file) } -get_mz_tol <- function(tolerances) { - return(tolerances$mz_tolerance) -} - -get_rt_tol <- function(tolerances) { - return(tolerances$rt_tolerance) -} - save_aligned_features <- function(aligned_features, metadata_file, rt_file, intensity_file) { save_data_as_parquet_file(aligned_features$metadata, metadata_file) save_data_as_parquet_file(aligned_features$rt, rt_file)