Metadata-Version: 2.1
Name: gcms-data-analysis
Version: 0.1.4
Summary: Tool for automatic analysis of multiple HPLC results
Home-page: https://github.com/mpecchi/gcms_data_analysis/tree/main
Author: mpecchi
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: license

# PyGCMS 

## A Python tool to manage multiple GCMS qualitative tables and automatically split chemicals into functional groups. 
![GA](https://github.com/mpecchi/PyGCMS/blob/main/GA.PNG)
An open-source Python tool that can automatically: 
- handle multiple GCMS semi-quantitative data tables (derivatized or not)
- duild a database of all identified compounds and their relevant properties using PubChemPy
- split each compound into its functional groups using a published fragmentation algorithm
- apply calibrations and/or semi-calibration using Tanimoto and molecular weight similarities
- produce single sample reports, comprehensive multi-sample reports and aggregated reports based on functional group mass fractions in the samples

## Example
In the GitHub repo, download the example folder and run the example_code using the example_data.
The necessary documents are available. You will need to ensure your project format matches that of the example.

## Documentation
The full description of the algorithm capabilities will be provided (link not available now).
Comments are exahustive and shoud provide a full description of the code.

A scheme of the algorithm is provided here.

![Algorithm](https://github.com/mpecchi/PyGCMS/blob/main/Algorithm.png)
