<sup>1</sup> Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, Luxembourg
<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
\*Corresponding authors: RRS: randolph.singh@ifremer.fr and ELS: emma.schymanski@uni.lu
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Please cite the code in this repository as:
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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:
1.`metfrag/` #.R script to run MetFrag as described in Methods section
