Introduction
Installation
Execution:
MetaMS is a workflow for metabolomics data processing and annotation
2.2.3
Make sure you have python 3.9.13 installed before continue
PyPi:
pip3 install metams
From source:
pip3 install --editable .
To be able to open chemstation files a installation of pythonnet is needed:
Windows:
pip3 install pythonnet
Mac and Linux:
brew install mono
pip3 install pythonnet
metaMS dump_toml_template metams.toml
metaMS dump_corems_toml_template corems.toml
Modify the metams.toml and corems.toml accordingly to your dataset and workflow parameters make sure to include corems.json path inside the metams.toml: "corems_toml_path": "path_to_corems.toml"
metaMS run-gcms-workflow path_to_metams.toml
Make sure you have python 3.9.13 installed before continue
MiniWDL uses the microbiome/metaMS image so there is not need to install metaMS
Change wdl/metams_input.json to specify the data location
Change data/corems.toml to specify the workflow parameters
Install miniWDL:
pip3 install miniwdl
Call:
miniwdl run wdl/metaMS.wdl -i wdl/metams_input.json --verbose --no-cache --copy-input-files
You will need docker and docker compose:
If you don't have it installed, the easiest way is to install docker for desktop
Pull from Docker Registry:
docker pull microbiomedata/metams:latest
or Build the image from source:
docker build -t microbiomedata/metams:latest .
Run Workflow from Container:
$(data_dir) = full path of directory containing the gcms data $(config_dir) = full path of directory containing configuration and parameters metams.toml and corems.toml
docker run -v $(data_dir):/metaB/data -v $(config_dir):/metaB/configuration microbiomedata/metams:latest metaMS run-gcms-workflow /metaB/configuration/metams.toml
Getting the parameters templates:
docker run -v $(config_dir):/metaB/configuration microbiomedata/metams:latest metaMS dump-json-template /metaB/configuration/metams.toml
docker run -v $(config_dir):/metaB/configuration microbiomedata/metams:latest metaMS dump-corems-json-template /metaB/configuration/corems.toml
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