diff --git a/tools/recetox_aplcms/macros.xml b/tools/recetox_aplcms/macros.xml index c9c3ad665..e510ef3b1 100644 --- a/tools/recetox_aplcms/macros.xml +++ b/tools/recetox_aplcms/macros.xml @@ -1,9 +1,10 @@ - 0.13.4 + 0.14.1 r-recetox-aplcms - pymzml + pymzml + diff --git a/tools/recetox_aplcms/recetox_aplcms_align_features.xml b/tools/recetox_aplcms/recetox_aplcms_align_features.xml index 422be7789..739cfeacb 100644 --- a/tools/recetox_aplcms/recetox_aplcms_align_features.xml +++ b/tools/recetox_aplcms/recetox_aplcms_align_features.xml @@ -1,4 +1,4 @@ - + align peaks across samples macros.xml @@ -56,7 +56,18 @@ - + + + + + + + + + + + + diff --git a/tools/recetox_aplcms/recetox_aplcms_compute_clusters.xml b/tools/recetox_aplcms/recetox_aplcms_compute_clusters.xml index 214517ed3..cdacd4128 100644 --- a/tools/recetox_aplcms/recetox_aplcms_compute_clusters.xml +++ b/tools/recetox_aplcms/recetox_aplcms_compute_clusters.xml @@ -1,4 +1,4 @@ - + compute clusters of mz and rt across samples and assign cluster IDs to individual features macros.xml diff --git a/tools/recetox_aplcms/recetox_aplcms_compute_template.xml b/tools/recetox_aplcms/recetox_aplcms_compute_template.xml index 39fd57f97..0639b6db1 100644 --- a/tools/recetox_aplcms/recetox_aplcms_compute_template.xml +++ b/tools/recetox_aplcms/recetox_aplcms_compute_template.xml @@ -1,4 +1,4 @@ - + compute retention time correction template feature table macros.xml diff --git a/tools/recetox_aplcms/recetox_aplcms_correct_time.xml b/tools/recetox_aplcms/recetox_aplcms_correct_time.xml index 82ea0ade1..f9e7ec86c 100644 --- a/tools/recetox_aplcms/recetox_aplcms_correct_time.xml +++ b/tools/recetox_aplcms/recetox_aplcms_correct_time.xml @@ -1,4 +1,4 @@ - + correct retention time across samples for peak alignment macros.xml diff --git a/tools/recetox_aplcms/recetox_aplcms_generate_feature_table.xml b/tools/recetox_aplcms/recetox_aplcms_generate_feature_table.xml index 3b904c375..596483092 100644 --- a/tools/recetox_aplcms/recetox_aplcms_generate_feature_table.xml +++ b/tools/recetox_aplcms/recetox_aplcms_generate_feature_table.xml @@ -1,4 +1,4 @@ - + generate feature table from noise-removed HRMS profile data macros.xml diff --git a/tools/recetox_aplcms/recetox_aplcms_merge_known_table.xml b/tools/recetox_aplcms/recetox_aplcms_merge_known_table.xml index 72a2842f1..e3501063e 100644 --- a/tools/recetox_aplcms/recetox_aplcms_merge_known_table.xml +++ b/tools/recetox_aplcms/recetox_aplcms_merge_known_table.xml @@ -1,4 +1,4 @@ - + join knowledge from aligned features and known table. macros.xml diff --git a/tools/recetox_aplcms/recetox_aplcms_recover_weaker_signals.xml b/tools/recetox_aplcms/recetox_aplcms_recover_weaker_signals.xml index 5dc555ecc..2317c161e 100644 --- a/tools/recetox_aplcms/recetox_aplcms_recover_weaker_signals.xml +++ b/tools/recetox_aplcms/recetox_aplcms_recover_weaker_signals.xml @@ -1,4 +1,4 @@ - + recover weaker signals from raw data using an aligned feature table macros.xml diff --git a/tools/recetox_aplcms/recetox_aplcms_remove_noise.xml b/tools/recetox_aplcms/recetox_aplcms_remove_noise.xml index aa5d6d8a7..ea2dc2e76 100644 --- a/tools/recetox_aplcms/recetox_aplcms_remove_noise.xml +++ b/tools/recetox_aplcms/recetox_aplcms_remove_noise.xml @@ -1,4 +1,4 @@ - + filter noise and detect peaks in high resolution mass spectrometry (HRMS) profile data macros.xml @@ -10,18 +10,29 @@ - + + bioconductor-rawrr + + + + + + - @@ -58,6 +80,11 @@ + + + + + diff --git a/tools/recetox_aplcms/test-data/peak_table_galaxy.parquet b/tools/recetox_aplcms/test-data/peak_table_galaxy.parquet index 256483e78..1f2defb8b 100644 Binary files a/tools/recetox_aplcms/test-data/peak_table_galaxy.parquet and b/tools/recetox_aplcms/test-data/peak_table_galaxy.parquet differ diff --git a/tools/recetox_aplcms/test-data/remove_noise_docker.parquet b/tools/recetox_aplcms/test-data/remove_noise_docker.parquet index 3430baa21..24a25aef4 100644 Binary files a/tools/recetox_aplcms/test-data/remove_noise_docker.parquet and b/tools/recetox_aplcms/test-data/remove_noise_docker.parquet differ diff --git a/tools/recetox_aplcms/test-data/remove_noise_docker_threshold.parquet b/tools/recetox_aplcms/test-data/remove_noise_docker_threshold.parquet index f22314f15..f76d51386 100644 Binary files a/tools/recetox_aplcms/test-data/remove_noise_docker_threshold.parquet and b/tools/recetox_aplcms/test-data/remove_noise_docker_threshold.parquet differ