Tool for automatic analysis of multiple HPLC results
Project description
PyGCMS
A Python tool to manage multiple GCMS qualitative tables and automatically split chemicals into functional groups.
- 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
Documentation
The full description of the algorithm capabilities are provided at (paper_link). A scheme of the algorithm is provided here.
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