Python Code for chemometric analysis of chlorine biomarkers in vegetation.

Background
This work is accompanying a manuscript on "Biomarker profiling in plants to distinguish between exposure to chlorine gas and bleach using LC-HRMS/MS and chemometrics."

Summary
In the analysis LC-HRMS/MS data was assessed. The aim was to differentiate between chlorine and bleach exposure in plants. A total of 90 unexposed and exposed plant species of Nettle, Grass and Euonymus were evaluated. 
Three concentrations of bleach and chlorine were used.The areas of the peaks were corrected for the areas of the blank unexposed samples, resulting in 69 samples. The preliminary identification was based on Compound Discover results.

Data
A csv file with the 93 most promising compounds was made available, containing the corrected area of the peaks measured by LC-HRMS/MS and the preliminary identification.

Contributing
The data analysis was performed by Mirjam de Bruin and Gerrit-Jan de Bruin.