README.md 2.93 KB
Newer Older
Adelene Lai's avatar
Adelene Lai committed
1

Adelene Lai's avatar
Adelene Lai committed
2
# Additional Supporting Information for the Manuscript:
Adelene Lai's avatar
Adelene Lai committed
3

Adelene Lai's avatar
Adelene Lai committed
4
> ## Occurrence and Distribution of Pharmaceuticals and their Transformation Products in Luxembourgish Surface Waters 									
Adelene Lai's avatar
Adelene Lai committed
5
>
Adelene Lai's avatar
Adelene Lai committed
6
> ### Randolph R. Singh<sup>1†\*</sup>, Adelene Lai<sup>1,2</sup>, Jessy Krier<sup>1</sup>, Todor Kondic<sup>1</sup>, Philippe Diderich<sup>3</sup>, Emma L. Schymanski<sup>1\*</sup>							
Adelene Lai's avatar
Adelene Lai committed
7
8
9
>
>
>
Adelene Lai's avatar
Adelene Lai committed
10
> <sup>1</sup> Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, Luxembourg
Adelene Lai's avatar
Adelene Lai committed
11
12
13
<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															
Adelene Lai's avatar
Adelene Lai committed
14
>
Adelene Lai's avatar
Adelene Lai committed
15
> \* Corresponding authors: RRS: randolph.singh@ifremer.fr and ELS: emma.schymanski@uni.lu 		
Adelene Lai's avatar
Adelene Lai committed
16
17
18


------
Adelene Lai's avatar
Adelene Lai committed
19
20
Main code contributors: Adelene Lai and Emma Schymanski

Adelene Lai's avatar
Adelene Lai committed
21
Please cite the code in this repository as:
Adelene Lai's avatar
Adelene Lai committed
22
23

Singh, Randolph, Lai, Adelene, Krier, Jessy, Kondic, Todor, Diderich, Philippe, & Schymanski, Emma. (2021, May 10). Additional Supporting Information to "Occurrence and Distribution of Pharmaceuticals and their Transformation Products in Luxembourgish Surface Waters" by Singh et al. (Version zenodo-v1). Zenodo. http://doi.org/10.5281/zenodo.4745360
Adelene Lai's avatar
Adelene Lai committed
24
------
Adelene Lai's avatar
Adelene Lai committed
25
26
27



Adelene Lai's avatar
Adelene Lai committed
28
29
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:

Adelene Lai's avatar
Adelene Lai committed
30

Adelene Lai's avatar
Adelene Lai committed
31
32
33
34
35
36
| Subdirectory   |   Description                                                                                |
| ---------------|:---------------------------------------------------------------------------------------------|
| `figures/`		 |visualise data and generate Figures 2, 3, 4, and 5                                            |
| `metfrag/`     |.R script to run MetFrag as described in Methods section                                      |
| `tps/`				 |generate a curated Suspect List of TPs mined from PubChem & merged with list in the literature|

Adelene Lai's avatar
Adelene Lai committed
37
38
39
40
41


Besides all necessary input files and code, all outputs generated have also been included for completeness.

In `tps/` and `figures/`, all code was originally written and run in Jupyter Notebooks (.ipynb). These Notebook files contain rich explanatory text written using Markdown that is interspersed between cells. Users are recommended to clone this repository and open the original Notebook files on their local machine, as GitLab has documented issues rendering Notebooks properly. However, those unable to open Notebooks locally can view them as rendered .html files which have been included in the subdirs. The code in the Notebooks has also been provided as .R files.