Search and Assign Molecular Formulas for Complex Mixtures of Small Molecules
Project description
EnviroMS
EnviroMS is a workflow for natural organic matter data processing and annotation
Current Version
1.2.0
Data input formats
- Generic mass list in profile and centroid mode (include all delimiters types and Excel formats)
Data output formats
- Pandas data frame (can be saved using pickle, h5, etc)
- Text Files (.csv, tab separated .txt, etc)
- Microsoft Excel (xlsx)
- Automatic JSON for workflow metadata
- Self-containing Hierarchical Data Format (.hdf5) including raw data and ime-series data-point for processed data-sets with all associated workflow metadata (JSON)
Data structure types
- FT-ICR MS
- LC-FT-ICR MS
Molecular formulae search and assignment
- Automatic local (SQLite) or external (PostgreSQL) database check, generation, and search
- Automatic molecular formulae assignments algorithm for ESI(-) MS for natural organic matter analysis
- Automatic fine isotopic structure calculation and search for all isotopes
- Flexible Kendrick normalization base
- Kendrick filter using density-based clustering
- Kendrick classification
- Hetero atoms classification and visualization
EnviroMS Installation
- PyPi:
pip3 install enviroms
- From source:
pip3 install --editable .
To be able to open thermo raw files a installation of pythonnet is needed:
-
Windows:
pip3 install pythonnet
-
Mac and Linux:
brew install mono pip3 install pythonnet
Running the workflow
enviroMS dump_json_template EnviromsFile.json
enviroMS dump_corems_json_template CoremsFile.json
Modify the EnviromsFile.json and CoremsFile.json accordingly to your dataset and workflow parameters make sure to include CoremsFile.json path inside the EnviromsFile.json: "corems_json_path": "path_to_CoremsFile.json"
enviroMS run-di path_to_MetamsFile.json
EnviroMS Docker
A docker image containing the EnviroMS command line as code entry-point
If you don't have docker installed, the easiest way is to install docker for desktop
-
Pull from Docker Registry:
docker pull corilo/enviroms:latest
-
Build the image from source:
docker build -t enviroms:latest .
-
Run Workflow from Container:
$(data_dir) = dir_containing the FT-ICR MS data, EnviromsFile.json and CoremsFile.json
docker run -v $(data_dir):/metaB/data corilo/enviroms:latest run-di /metaB/data/EnviromsFile.json
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Get the parameters templates:
docker run -v $(data_dir):/metaB/data corilo/enviroms:latest dump_json_template /metaB/data/EnviromsFile.json
docker run -v $(data_dir):/metaB/data corilo/enviroms:latest dump_corems_json_template /metaB/data/CoremsFile.json
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