Commit 78b288f8 authored by Adelene Lai's avatar Adelene Lai
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update README

parent b2a6225f
......@@ -11,6 +11,7 @@
<sup>2</sup>Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller University, Lessing Strasse 8, 07743, Jena, Germany
<sup>3</sup> Water Management Agency, Ministry of the Environment, Climate and Sustainable Development, Luxembourg
<sup></sup> Current affiliation: IFREMER (Institut Français de Recherche pour l’Exploitation de la Mer), Laboratory of Biogeochemistry of Organic Contaminants, Rue de l’Ile d’Yeu, BP 21105,Nantes Cedex 3, 44311, France
\* Corresponding authors: RRS: randolph.singh@ifremer.fr and ELS: emma.schymanski@uni.lu
......@@ -21,11 +22,14 @@ Please cite the code in this repository as:
This repository contains Additional Supporting Information to the above manuscript. It contains all code and inputs used as described in detail in the Methods section of the manuscript. It is organised into three subdirectories respectively:
This repository contains Additional Supporting Information to the above manuscript. It contains all code and inputs used as described in detail in the Methods section of the manuscript. It is organised as:
1. `metfrag/` #.R script to run MetFrag as described in Methods section
2. `tps/` #generate a Suspect List of pharmaceutical transformation products mined from PubChem
3. `figures/` #visualise data and generate Figures 2, 3, 4, and 5 in the manuscript
| Subdirectory | Description |
| ---------------|:-------------------------------------------------------|
| `metfrag/` |.R script to run MetFrag as described in Methods section|
| `tps/` |generate a Suspect List of transformation products |
| `figures/` |visualise data and generate Figures 2, 3, 4, and 5 |
Besides all necessary input files and code, all outputs generated have also been included for completeness.
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