initial commit

LICENSE

+MIT License
+
+Copyright (c) 2021 Adelene Lai
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

README.md

+
+# Additional Supporting Information
+
+## Occurrence and Distribution of Pharmaceuticals and their Transformation Products in Luxembourgish Surface Waters 									
+
+### 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>							
+
+
+
+<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 		
+------
+Please cite the code in this repository as:
+<placeholder Zenodo DOI>
+------
+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
+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
+
+
+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.

figures/Table_S3_Concentrations_Identified_Pharmaceuticals_NegativeMode_05052021_v2.csv

+RT,m/z,Chemical ,2019_April_Loc01,2019_April_Loc02,2019_April_Loc03,2019_April_Loc04,2019_April_Loc05,2019_April_Loc06,2019_April_Loc07,2019_April_Loc08,2019_April_Loc09,2019_May_Loc01,2019_May_Loc02,2019_May_Loc03,2019_May_Loc04,2019_May_Loc05,2019_May_Loc06,2019_May_Loc07,2019_May_Loc08,2019_May_Loc09,2019_July_Loc01,2019_July_Loc02,2019_July_Loc03,2019_July_Loc04,2019_July_Loc05,2019_July_Loc06,2019_July_Loc07,2019_July_Loc08,2019_July_Loc09,2019_August_Loc01,2019_August_Loc02,2019_August_Loc03,2019_August_Loc04,2019_August_Loc05,2019_August_Loc06,2019_August_Loc07,2019_August_Loc08,2019_August_Loc09,2019_September_Loc01,2019_September_Loc02,2019_September_Loc03,2019_September_Loc04,2019_September_Loc05,2019_September_Loc06,2019_September_Loc07,2019_September_Loc08,2019_September_Loc09,2019_October_Loc01,2019_October_Loc02,2019_October_Loc03,2019_October_Loc04,2019_October_Loc05,2019_October_Loc06,2019_October_Loc07,2019_October_Loc08,2019_October_Loc09,2020_April_Loc01,2020_April_Loc02,2020_April_Loc03,2020_April_Loc04,2020_April_Loc10,2020_April_Loc11,2020_April_Loc12,2020_April_Loc13,2020_May_Loc01,2020_May_Loc02,2020_May_Loc03,2020_May_Loc04,2020_May_Loc10,2020_May_Loc11,2020_May_Loc12,2020_May_Loc13,2020_June_Loc01,2020_June_Loc02,2020_June_Loc03,2020_June_Loc04,2020_June_Loc10,2020_June_Loc11,2020_June_Loc12,2020_June_Loc13,2020_July_Loc01,2020_July_Loc02,2020_July_Loc03,2020_July_Loc04,2020_July_Loc10,2020_July_Loc11,2020_July_Loc12,2020_July_Loc13,2020_August_Loc01,2020_August_Loc04,2020_August_Loc10,2020_August_Loc11,2020_August_Loc12,2020_August_Loc13
+2.33,180.0334,Acamprosate,0.008,below QR,below QR,below QR,0.018,0.014,below QR,below QR,0.34,0.816,1.33,0.024,0.048,0.572,0.282,0.018,below QR,5.636,1.096,2.446,0.034,0.276,0.596,0.146,0.12,0.068,5.8,0.862,2.608,0.076,0.384,0.666,below QR,below QR,0.104,4.772,0.416,1.216,0.064,0.168,0.022,below QR,0.186,0.02,4.734,1.126,2.39,below QR,0.832,0.33,below QR,below QR,5.254,0.272,1.262,1.122,1.134,1.096,0.964,below QR,1.212,1.114,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,0.96,1.098,1.084,1.056,1.016,1.136,1.016,1.186,below QR,1.194,0.942,1.128,1.11,below QR,0.934,below QR,1.104,1.042,1.004,1.02,0.994,1.054
+8.62,220.9807,Acetazolamide,below QR,0.06533856,0.28535616,1.18765056,below QR,1.73302752,below QR,0.09689664,6.47207328,1.90859712,0.32491488,0.12134304,0.59426976,0.14934528,0.59960352,0.36402912,0.01200096,2.41530432,2.19439776,0.633384,0.0133344,0.08534016,1.21431936,below QR,0.02489088,below QR,0.7956192,2.22328896,0.57160128,below QR,0.02133504,6.81121152,below QR,0.01066752,below QR,0.58493568,1.49656416,0.51070752,0.16134624,0.0288912,0.6200496,below QR,0.01244544,below QR,1.33610688,1.71258144,0.25024224,below QR,0.29824608,0.12712128,below QR,below QR,0.92496288,0.01466784,0.57426816,0.09911904,below QR,below QR,below QR,below QR,below QR,1.28321376,0.9022944,0.20846112,below QR,0.09022944,below QR,0.56182272,below QR,0.33824928,0.69427776,0.04267008,below QR,below QR,below QR,0.1066752,below QR,0.53604288,0.31424736,0.13067712,below QR,below QR,below QR,below QR,below QR,0.10934208,0.4978176,below QR,below QR,below QR,below QR,0.35291712
+3.46,135.031,Allopurinol,0.08,below QR,below QR,0.084,0.102,0.104,0.17,below QR,0.174,0.092,0.094,below QR,below QR,below QR,below QR,below QR,below QR,0.106,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,0.084,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,0.062,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR
+16.7,429.0538,Bicalutamide,below QR,0.08779548,0.07488438,0.29867678,0.27457606,0.4475848,0.00344296,0.1248073,1.51662388,0.54570916,0.58013876,0.13427544,0.2410072,0.03615108,0.35978932,0.29093012,0.11447842,0.94078882,1.79292142,1.1706064,0.09812436,0.36495376,0.57411358,0.29523382,0.24617164,0.15665468,1.97195534,2.16562184,0.94423178,0.17473022,0.7660586,0.72646456,0.0215185,0.00344296,0.1807554,1.93580426,0.9209918,0.62489724,0.31503084,0.40713002,0.64813722,0.29093012,0.172148,0.16698356,1.77656736,2.66915474,1.51404166,0.22723536,1.86952728,0.38905448,0.29867678,0.12825026,3.50493328,0.46738182,5.48119232,5.03188604,0.42864852,2.96611004,below QR,below QR,1.1447842,3.08058846,2.7070273,7.5529935,0.77208378,5.77814762,0.72216086,0.01463258,0.92615624,1.96851238,6.05702738,3.74938344,0.76261564,2.27321434,0.10501028,0.10156732,0.6842883,1.95301906,14.63258,10.19460456,1.04493836,4.49564502,0.06283402,below QR,1.31176776,0.62920094,11.28688362,4.59979456,0.02410072,below QR,1.49166242,0.31244862
+18.1,287.0247,Ciprofibrate,below QR,0.167707,0.0560951,0.8512576,3.0349184,1.7187076,0.0474206,0.0208188,2.8556454,1.0941436,1.2797779,0.0468423,1.0380485,1.1901414,0.9073527,1.3989077,0.05783,2.8677897,3.9833304,2.3490546,0.0942629,1.4255095,6.6163303,0.931063,0.5777217,0.0474206,4.169543,3.1025795,1.8384157,0.1520929,2.2241418,8.2853041,0.3839912,0.208188,0.0896365,3.6988068,0.6795025,0.9750138,0.2423077,1.318524,0.7263448,0.2342115,0.5308794,0.0133009,2.706444,3.0511108,2.5092437,0.121443,7.2721225,1.0831559,0.3631724,0.0127226,5.7627595,1.1461906,5.32036,5.0144393,below QR,1.0270608,below QR,below QR,below QR,2.6642281,3.4304756,6.2068939,0.2261153,9.8987611,below QR,below QR,below QR,1.064072,5.4221408,3.3622362,0.1457316,4.2094457,below QR,below QR,below QR,3.8190932,6.4960439,8.3466039,below QR,5.8894072,below QR,below QR,0.1763815,2.7579127,4.1718562,7.4531304,0.312282,below QR,0.0260235,1.2392969
+8.2,204.1238,Dexpanthenol,below QR,0.026,3.168,0.714,4.41,2.656,0.202,3.746,3.69,2.226,2.102,0.772,1.878,1.446,0.032,0.28,0.906,0.95,4.894,22.546,2.172,2.988,0.75,1.264,0.418,4.2,1.96,2.896,1.626,7.426,0.286,0.79,0.25,0.054,1.4,1.502,3.418,2.808,6.022,1.426,0.788,0.124,0.4,0.38,4.614,3.072,0.666,0.404,2.34,0.594,0.534,0.236,1.354,1.098,0.186,0.11,0.09,below QR,below QR,0.338,0.026,below QR,0.132,0.25,0.07,0.028,below QR,0.186,below QR,below QR,0.028,below QR,below QR,below QR,below QR,below QR,below QR,0.03,0.408,0.064,below QR,0.026,below QR,0.132,0.13,0.038,0.218,below QR,0.064,0.086,below QR,below QR
+14.01,423.1381,Eprosartan,below QR,below QR,0.196,0.082,below QR,below QR,below QR,0.094,0.136,1.286,6.018,below QR,4.854,11.202,0.422,1.572,1.192,13.078,14.604,10.506,below QR,1.226,49.682,below QR,1.062,3.088,14.674,4.116,5.56,0.062,0.062,46.85,below QR,0.042,2.564,9.31,1.828,3.01,below QR,2.848,16.796,0.598,0.768,1.002,8.764,3.176,4.786,0.062,67.708,0.05,0.052,0.216,14.134,1.148,5.628,0.426,below QR,below QR,0.398,below QR,below QR,below QR,1.45,0.748,below QR,below QR,below QR,below QR,0.082,0.566,24.622,0.206,below QR,0.072,below QR,below QR,below QR,0.064,below QR,0.052,below QR,below QR,below QR,below QR,below QR,0.08,3.038,below QR,below QR,below QR,0.056,below QR
+18.51,286.1446,Etodolac,below QR,below QR,below QR,0.01,below QR,0.11,below QR,below QR,0.988,0.358,0.138,below QR,below QR,below QR,0.048,0.084,below QR,0.622,below QR,0.116,below QR,0.32,0.026,0.064,0.014,below QR,0.766,below QR,below QR,below QR,0.164,below QR,below QR,0.012,0.012,0.646,0.028,0.124,below QR,0.438,0.022,0.01,0.086,0.01,0.318,1.014,0.558,below QR,0.04,0.148,below QR,0.014,0.974,0.414,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,0.236,below QR,below QR,below QR,below QR,below QR,below QR,0.58,below QR,below QR,below QR,below QR,below QR,below QR,below QR,1.342,0.93,below QR,below QR,below QR,below QR,below QR,below QR,2.126,below QR,below QR,below QR,below QR,below QR
+19.25,280.0588,Flufenamic Acid,below QR,0.327918844,0.10405658,0.163678188,0.371791348,0.392602664,0.127680236,0.776768308,0.384728112,9.366779604,3.360183832,0.165365592,1.859519208,1.024816696,3.094698936,1.869081164,0.672711728,3.520487212,21.84513218,3.0795123,0.409476704,2.454610352,9.219975456,3.79103432,0.986568872,1.464666672,4.150451372,26.00683292,2.456860224,0.2531106,2.789278812,14.44811552,2.0530082,0.7452701,1.047877884,3.288750396,5.248388908,1.773461604,1.160371484,2.191375328,1.214368412,0.457286484,1.495039944,0.788580136,3.433304672,22.21804847,1.984387104,0.24467358,11.98450568,1.311675376,0.414538916,0.73402074,6.42338456,1.166558632,21.44353003,3.313498988,0.353229904,below QR,0.564155404,below QR,below QR,0.082120328,33.37347631,10.14354791,0.818953408,6.391323884,1.267802872,2.16831414,2.24424732,37.96152779,38.65673824,5.982409648,0.722208912,4.84003714,1.162621356,1.820708916,1.945576812,27.38431705,10.73526425,below QR,0.240173836,below QR,1.373546856,below QR,below QR,0.0281234,9.741383292,1.739713524,0.34591782,0.272234512,1.534975172,3.919277024
+14.7,329.0004,Furosemide,below QR,0.33206296,below QR,0.2943586,1.12848488,0.18653736,below QR,1.36992508,16.11828316,16.69377076,4.02709024,0.06879392,3.49459884,1.76085976,0.81891224,0.37175176,0.61716084,16.44902316,37.3339312,2.77887748,below QR,1.15692852,6.44479964,1.07953536,0.1256812,0.3737362,5.14896032,22.04778988,1.4023376,below QR,1.59548976,6.05188052,0.20042844,0.02844364,0.14751004,4.22156536,13.73497072,3.63681704,0.85926252,9.39235452,5.55246312,1.2270454,1.23630612,1.13973004,10.35017756,47.39636496,2.0803546,below QR,18.8951762,0.94988528,0.06019468,below QR,13.49220756,2.25101644,21.07739872,0.95517712,below QR,below QR,2.42498568,below QR,below QR,below QR,18.74369728,2.88868316,below QR,0.17992256,0.18786032,0.03902732,below QR,0.1554478,81.37328516,0.90159724,below QR,0.05887172,1.94541268,below QR,below QR,0.926072,below QR,below QR,below QR,5.49557584,below QR,below QR,0.51132404,below QR,49.90734304,below QR,below QR,below QR,1.68412808,0.23747132
+8.2,295.9572,Hydrochlorothiazide,below QR,1.31477568,2.68076092,15.17887086,28.97925182,20.7964405,0.15362868,5.65806092,79.09316542,56.28347466,16.0148967,2.20201108,20.9542374,25.82986388,18.3044404,6.31128054,1.7685162,66.59267364,118.8776344,28.44274236,1.75839338,17.96085998,80.75509428,25.76079052,6.38690396,4.5582463,55.5534407,123.5156723,30.0201159,1.0867145,28.02472944,112.3228107,1.23915226,0.21079284,5.24362076,54.21425116,57.6048004,35.11903988,13.52646936,57.31659776,55.04551332,20.0937977,16.05836528,8.1012333,83.94437804,198.0916782,37.8265965,1.15102418,156.5744206,37.67713604,9.46066848,2.38362638,93.97192444,28.11285752,98.08774396,14.59591552,0.39657636,10.04779204,1.83044404,6.4131042,11.74723488,32.90392868,57.49523576,31.21758596,1.5511733,32.05301634,1.45411332,8.45612746,11.22084824,27.20537648,110.1362816,17.41780046,0.76397518,17.98527384,2.19784286,4.97090008,8.95690932,22.27675406,113.264233,28.19562646,0.24592498,19.709726,3.46319536,7.76241656,13.04831498,30.22793144,153.8228,24.04705664,2.66587442,7.84280366,19.36852742,52.80003366
+17.6,269.0541,Leflunomide,0.003242532,0.001621266,below QR,0.012429706,0.088088786,0.050259246,below QR,0.004863798,0.141590564,0.01351055,0.048097558,below QR,0.042693338,0.030804054,0.031344476,0.08916963,0.00270211,0.155641536,0.106463134,0.14591394,0.00270211,0.079982456,0.546366642,0.106463134,0.055663466,0.02431899,0.245351588,0.080522878,0.150237316,0.003782954,0.130782124,0.538260312,below QR,below QR,0.03512743,0.273453532,0.01080844,0.07295697,0.042693338,0.100518492,0.082144144,0.052961356,0.077280346,0.001080844,0.196713608,0.127539592,0.20536036,0.012970128,0.716599572,0.194011498,0.087007942,0.01080844,0.379916666,0.121054528,0.047557136,below QR,below QR,0.008646752,below QR,below QR,below QR,0.017833926,0.026480678,0.150777738,below QR,0.166990398,0.00540422,below QR,below QR,0.02972321,0.112948198,0.027561522,below QR,0.071335704,below QR,below QR,below QR,below QR,0.030263632,0.071335704,below QR,below QR,below QR,below QR,below QR,below QR,0.069714438,0.067012328,0.050259246,0.00540422,below QR,0.018374348
+19.7,270.2075,N-Dodecanoyl-N-methylglycine,0.0119416,0.0493948,0.1416708,0.4244696,0.0586224,0.059708,0.1340716,2.1733712,0.1199588,0.3251372,0.043424,0.1232156,0.0179124,0.1758672,0.1237584,0.0602508,0.0260544,0.0303968,0.0390816,below QR,0.1243012,0.1161592,0.0195408,0.0369104,0.116702,0.1215872,below QR,0.6171636,below QR,0.1177876,0.1840092,1.9660216,0.06785,0.1199588,0.0363676,0.0629648,1.7038492,below QR,0.0320252,0.0222548,0.0363676,0.0336536,0.0227976,0.105846,0.3034252,5.0377268,0.0531944,0.2046356,0.2068068,below QR,0.0222548,0.8207136,0.059708,0.1291864,10.4195888,0.0955328,below QR,below QR,0.1405852,0.084134,below QR,below QR,6.741576,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,below QR,0.7365796,below QR,below QR,below QR,below QR,below QR,below QR,below QR,4.456388,below QR,below QR,0.0629648,0.0673072,below QR
+14.8,187.0974,Nonanedioic Acid,below QR,1.99814352,192.9846011,208.4800008,53.40290772,248.9205736,43.14152976,282.9575255,86.22019404,below QR,111.5534767,163.2925196,6.82786872,41.68169544,below QR,below QR,75.35312412,21.6810618,11.71255416,13.04778684,26.25556068,20.22160392,16.48468404,22.49266644,10.59942108,44.75043432,below QR,23.37090096,below QR,13.67719452,4.92232944,below QR,below QR,2.83911048,32.15663412,below QR,8.55535188,23.70216816,22.9741332,11.11175592,22.671099,2.82104136,15.3248724,26.275512,19.50787368,below QR,below QR,0.39676776,below QR,below QR,below QR,23.59375344,below QR,8.639298,below QR,below QR,7.0526034,below QR,24.06919716,below QR,below QR,below QR,below QR,below QR,43.1908434,below QR,567.6342524,below QR,below QR,below QR,below QR,below QR,0.84247272,below QR,below QR,below QR,below QR,below QR,0.44946936,below QR,39.34588524,1.32808032,13.05606852,3.94923204,6.30951084,below QR,below QR,below QR,1.84568532,below QR,0.84096696,below QR
+3.12,151.026,Oxypurinol,below QR,0.12442598,0.15545642,1.70758686,3.19856908,3.56819638,0.05688914,0.6266932,8.59695298,10.81441256,12.9643353,0.9491664,2.4444077,16.1267022,3.07992328,1.5089312,3.4468126,6.65755048,11.08303882,2.00724356,0.48583934,1.01274838,5.5352829,0.68936252,1.36716468,1.06537844,10.78520744,16.66912646,3.83195512,0.23059876,1.55730218,5.37191676,0.63551558,0.24885196,0.20261052,7.17016118,6.10965026,2.47969722,1.22935302,2.10003066,1.44109014,0.9506875,0.80861676,0.15789018,5.39321216,5.36248594,2.11067836,0.25006884,7.70650104,1.7325329,0.15576064,0.08548582,10.4119295,0.9248288,0.67475996,2.00998154,0.01551522,below QR,below QR,below QR,0.0182532,0.13507368,2.29199348,0.74138414,0.0745339,1.32214012,0.07210014,0.01551522,0.21873418,0.72008874,1.95248396,0.10526012,below QR,0.04167814,below QR,0.01186458,0.01734054,0.25889122,1.09397512,0.41556452,below QR,0.01460256,below QR,0.29752716,below QR,0.19287548,2.30659604,0.09613352,0.09674196,0.07210014,0.04167814,0.65894052
+14.9,137.0242,Salicylic Acid,3.438,3.926,18.684,14.584,16.806,29.882,5.554,35.284,18.196,9.234,15.35,38.908,8.156,10.236,6.714,9.704,15.56,12.072,28.182,18.694,16.104,15.228,25.546,15.52,14.652,21.5,13.12,25.046,15.624,17.252,14.454,36.412,6.4,9.248,17.814,11.906,18.242,17.858,15.728,19.796,12.332,13.284,12.602,10.402,24.842,19.762,11.86,12.22,27.786,12.43,9.646,14.378,16.076,11.16,8.002,8.03,58.746,8.898,43.478,8.814,7.648,7.794,9.476,11.782,33.21,9.76,55.272,9.952,8.916,8.362,9.55,6.556,59.496,7.292,24.464,6.508,8.506,5.32,10.616,8.45,51.224,11.386,16.142,10.034,12.414,9.078,28.91,8.38,42.402,8.492,10.006,6.694
+3.37,117.0193,Succinic Acid,below QR,19.65,306.376,383.56,247.96,293.098,146.596,225.736,257.774,178.288,557.852,740.296,147.312,388.106,128.506,131.316,621.014,556.09,499.434,374.7,218.454,330.514,466.892,229.03,198.202,254.742,473.384,682.276,363.892,303.532,333.964,773.524,84.82,114.276,288.872,366.102,365.708,481.172,366.48,423.072,291.96,138.314,319.474,193.75,526.596,544.468,335.456,216.916,630.298,261.332,121.252,110.998,451.542,285.604,50.836,25.082,46.016,10.008,28.89,10.264,10.034,17.68,56.578,41.8,63.58,23.802,22.08,13.638,12.168,21.42,33.798,13.55,20.824,14.046,35.992,8.154,9.058,8.332,57.756,33.74,40.292,24.556,24.914,27.232,20.92,25.862,34.37,12.094,13.156,8.54,6.25,13.054
+10.12,179.0573,Theophylline,below QR,0.572210392,2.199478736,3.326963822,22.37998441,6.935348498,0.262683486,10.30879541,29.46198884,12.63799438,1.43232765,1.048211606,3.846925784,4.890092714,0.980468814,1.912292538,0.422311448,12.63907538,29.50594959,13.79718886,1.366746862,2.231188128,13.99321056,1.298283402,1.549796534,4.51138168,14.74991196,16.74508131,14.85945349,3.604060668,1.965261636,14.29120677,0.206471382,0.1081002,3.939171288,16.05468137,14.75063262,8.346416442,4.220952476,8.937003868,3.60153833,0.57473273,3.138869474,0.83957822,18.01345699,20.27130984,3.879716178,0.739405368,12.81852172,1.364945192,0.683193264,0.215840066,7.43369042,1.004611192,1.844549746,1.45394769,0.125756566,0.530411648,0.091524836,1.12424208,0.149178276,0.499783258,2.546480378,2.280193552,0.34411897,1.35665751,0.061617114,0.732198688,0.18917535,0.79633814,2.701063664,2.036607768,0.424833786,0.913807024,0.26124215,0.78913146,0.143773266,3.061397664,3.129140456,2.79799351,0.448976164,0.856874252,0.73688303,1.831577722,2.420363478,1.070552314,3.375248578,0.442490152,0.118549886,0.214759064,0.28286219,0.892186984
\ No newline at end of file

figures/analysis/20210505_metformin_median_conc_perm_locs_2019_2020.csv

+"","Chemical","year","month","Time","Median_Conc_ngL"
+"1","Metformin","2019","August","Aug 2019",28.844
+"2","Metformin","2019","July","Jul 2019",19.944
+"3","Metformin","2019","May","May 2019",3.05
+"4","Metformin","2019","October","Oct 2019",38.537
+"5","Metformin","2019","September","Sep 2019",19.093
+"6","Metformin","2020","April","Apr 2020",0.526
+"7","Metformin","2020","August","Aug 2020",0.616
+"8","Metformin","2020","July","Jul 2020",0.156
+"9","Metformin","2020","June","Jun 2020",0.061
+"10","Metformin","2020","May","May 2020",0.332

figures/analysis/20210505_overall_median_conc_all_locs_all_time.csv

+"","Chemical","Median_Conc_ngL"
+"1","3-hydroxycarbamazepine",3.789
+"2","Acamprosate*",0.979
+"3","Acetaminophen",22.499
+"4","Acetazolamide*",0.35847312
+"5","Allopurinol*",0.094
+"6","Amisulpride",5.331
+"7","Amitriptyline",0.061028
+"8","Atenolol",2.549
+"9","Benzimidazole",2.5573216
+"10","Bicalutamide*",0.62920094
+"11","Bisoprolol",11.906
+"12","Caffeine",1423.996358
+"13","Carbamazepine",66.20350225
+"14","Carbendazim",10.79365327
+"15","Celiprolol",18.104
+"16","Cetirizine",13.33542699
+"17","Ciprofibrate*",1.2392969
+"18","Clarithromycin",8.496
+"19","Clindamycin",11.732
+"20","Clomipramine",0.05100732
+"21","Cotinine",18.4285818
+"22","Dexpanthenol",4.82
+"23","Diclofenac",70.48577305
+"24","Diltiazem",1.612
+"25","Doxylamine",1.271275038
+"26","Epoxiconazole",0.79076448
+"27","Eprosartan",6.538
+"28","Etodolac",0.372
+"29","Flecainide",39.831
+"30","Fluconazole",26.45620726
+"31","Flufenamic Acid*",1.79708526
+"32","Furosemide*",1.49891368
+"33","Hydrochlorothiazide*",18.3044404
+"34","Iohexol",98.753
+"35","Irbesartan",122.516
+"36","Ketoprofen",2.291
+"37","Lamotrigine",94.045
+"38","Leflunomide*",0.067012328
+"39","Lidocaine",19.5
+"40","Lincomycin",1.64
+"41","Losartan",12.194
+"42","Memantine",0.397
+"43","Metformin",6.779
+"44","Methadone",1.149927348
+"45","Metoclopramide",0.146
+"46","Metoprolol",16.212
+"47","Metronidazole",2.652918
+"48","Mirtazapine",1.488
+"49","Moclobemide",3.078
+"50","N-Dodecanoyl-N-methylglycine*",0.1164306
+"51","Naproxen",37.508
+"52","Niacinamide",92.112824225
+"53","Nicotine",4.998
+"54","Nicotinic Acid",46.31706664
+"55","Nonanedioic Acid*",20.95133286
+"56","O-Desmethylvenlafaxine",214.262
+"57","Oxazepam",14.64371325
+"58","Oxypurinol*",0.9506875
+"59","Pantoprozole",38.716
+"60","Perindopril",7.294
+"61","Phenazone",1.42753632
+"62","Phenylalanine",58.768
+"63","Phenytoin",49.531
+"64","Piperine",7.129580198
+"65","Propranolol",4.36225018
+"66","Quinine",2.960693424
+"67","Ranitidine",4.693992
+"68","Salicylic Acid*",12.422
+"69","Scopolamine",0.156
+"70","Sitagliptin",122.33
+"71","Sotalol",55.738
+"72","Succinic Acid*",138.314
+"73","Sulfadiazine",0.348
+"74","Sulfamethoxazole",12.82
+"75","Sulpiride",8.686
+"76","Telmisartan",107.7
+"77","Theophylline*",1.831577722
+"78","Thiabendazole",0.7732025
+"79","Tiapride",8.983
+"80","Timolol",0.176
+"81","Tramadol",111.609
+"82","Trimethoprim",4.03
+"83","Valsartan",21.184
+"84","Venlafaxine",34.681
+"85","Vildagliptin",11.698
+"86","Warfarin",0.447391183