Data from: A field deployable chemical reaction for colourimetric and fluorescence detection of atrazine in soil
Data files
Mar 12, 2026 version files 234.38 MB
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raw-data-atrazine-manuscript-revised.zip
234.36 MB
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README.md
20.37 KB
Abstract
Atrazine is a member of the chloro-s-triazine family of pesticides. It is widely used but also tightly regulated due to its potential adverse effects on human health and the environment. This dataset shows the steps towards and the final optimised conditions of a König chemical reaction specific to chloro-s-triazines in solution and on Whatman paper using barbituric acid. This reaction generates a purple colour and pink fluorescence from a colourless initial state. Solution-based reactions are quantified using UV-vis or fluorescence spectrophotometers. Paper-based reactions are observed by the naked eye, with fluorescence changes also visible by eye using an LED torch. Spectrophotometer data is in CSV format, where the first column is the wavelength in nm, and subsequent columns are the absorbance or fluorescence values in arbitrary units at a specific concentration of atrazine in ug/ml (values specified in the column header first row). Data was recorded using a Shimadzu UV-1800 spectrophotometer for UV-vis spectra and using an Edinburgh Instruments FS5 spectrometer for fluorescence spectra. Photographs were taken of the colour changes and fluorescence under a DARKBEAM UV torch (365–370 nm LED, 20 W power, 480 mW radiant intensity) using a iPhone XS Max. This data represents the raw data that makes figures in a peer reviewed publication. As such the data is grouped by figure folders where all data within the folder represent related data to demonstrate an optimisation process or optimal condition results. Figures that reuse data indicate so using text files.
Dataset DOI: 10.5061/dryad.fbg79cp91
Description of the data and file structure
This is the raw data for graphs plotted in the paper and the raw images used for any figures in the paper.
- Data grouping. At the top level, each folder references a figure in the main manuscript. Within these folders, other folder exists for type of data in the figure. Further grouping of the data happens by folder (e.g. related images for a time point are within the same folder, with the time point being the folder name).
- Images. All images are raw, un-cropped photos taken by an iPhone XS Max camera using a DARKBEAM UV torch (365–370 nm LED, 20 W power, 480 mW radiant intensity) for fluorescence changes.
- CSV files. These data corresponds to UV-vis spectra or fluorescence spectra acquisition. The first column is the x-axis column (wavelength in nm), while other columns are the data in arbitrary fluroescence or absorbance units with the column headers representing the concentration of atrazine in ug/ml. Data was recorded using a Shimadzu UV-1800 spectrophotometer for UV-vis spectra and using an Edinburgh Instruments FS5 spectrometer for fluorescence spectra.
- Figures. These folders are the plotted csv data in as either raw data spectral format or as standard curves from the values at a particular wavelength (the chosen wavelength is then in the image file name).
Files and variables
- raw-data-atrazine-manuscript-revised.zip
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Figure3
The data in this folder are for the optimised König reaction in solution using serially diluted atrazine in acetonitrile (final concentrations: 100, 10, 5, 1, 0.5 and 0 ug/ml). Photographs were collected at various time points (folder per time point) with or without an LED torch. LED torch images are on a black background as images where taken inside a dark box.
- solution
- 0 min
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- 1 h
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- 15 min
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- 24 h
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- 0 min
- solution
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Figure4
The data in this folder are for the optimised König reaction on Whatman paper. Atrazine was serially diluted in acetonitrile (final concentrations: 100, 10, 5, 1, 0.5 and 0 ug/ml) and either used directly in reaction ("paper" folder), or added to soil, allowed to dry to mimic soil samples, re-extracted using acetonitrile and used in the reaction ("soil-paper" folder). Photographs were then collected at various time points (time points in file name in format
IMG-Xmin.JPG) with or without an LED torch. LED torch images are on a black background as images where taken inside a dark box.Note that there is related data of experimental repeats and spectrophotometer data in SupplementaryFigure 6 and 9.
- graph-data-note.txt
- paper
- IMG_0056-24h.JPG
- IMG_0089-24h.JPG
- IMG_9301-0min.JPG
- IMG_9314-0min.JPG
- IMG_9374-15min.JPG
- IMG_9386-15min.JPG
- IMG_9490-1h.JPG
- IMG_9496-1h.JPG
- IMG_9608-2h.JPG
- IMG_9615-2h.JPG
- soil-paper
- IMG_5381-FlipVertically-0min.JPG
- IMG_5434-0min.JPG
- IMG_5606-15min.JPG
- IMG_5612-15min.JPG
- IMG_5847-1h.JPG
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- IMG_6134-2h.JPG
- IMG_6153-2h.JPG
- IMG_6362-24h.JPG
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SupplementaryFigure1
This data in this folder is multi-factorial optimisation of the König reaction. The factors varied include: step 1 – pyridine (5 vs 50 µL), conc. HCl (5 vs 50 µL), diluent (methanol vs water); step 2 – sodium hydroxide (5 M, 180 vs 250 µL); step 3 – conc. HCl (75 vs 125 µL). The constants were the amount of atrazine (500 µg/mL, 250 µL MeOH), step 1 incubation (40 ℃, 20 min) and barbituric acid (0.15 M, 125 µL in 10% aqueous pyridine to facilitate solubility). In total, 32 conditions were tested with each condition given a unique name for reference. For each combination, photographs were taken with or without an LED torch at different time points (time points in file name in format
IMG-Xmin.JPG). LED torch images are on a black background as images where taken inside a dark box.- Set1_Combination_1-4
- IMG_1986-0min.JPG
- IMG_1998-0min.JPG
- IMG_2029-5min.JPG
- IMG_2033-5min.JPG
- IMG_2048-15min.JPG
- IMG_2052-15min.JPG
- Set2_Combination_5-8
- IMG_2098-0min.JPG
- IMG_2109-0min.JPG
- IMG_2128-5min.JPG
- IMG_2135-5min.JPG
- IMG_2157-15min.JPG
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- Set3_Combination_9-12
- IMG_2208-0min.JPG
- IMG_2211-0min.JPG
- IMG_2223-5min.JPG
- IMG_2243-5min.JPG
- IMG_2249-15min.JPG
- IMG_2258-15min.JPG
- Set4_Combination_13-16
- IMG_2355-0min.JPG
- IMG_2370-0min.JPG
- IMG_2384-5min.JPG
- IMG_2407-5min.JPG
- IMG_2411-15min.JPG
- IMG_2425-15min.JPG
- Set5-Combination_17-20
- IMG_2471-0min.JPG
- IMG_2479-0min.JPG
- IMG_2511-5min.JPG
- IMG_2520-5min.JPG
- IMG_2549-15min.JPG
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- Set6_Combination_21-24
- IMG_2629-0min.JPG
- IMG_2650-0min.JPG
- IMG_2655-5min.JPG
- IMG_2675-5min.JPG
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- Set7_Combination_25-28
- IMG_2789-0min.JPG
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- IMG_2814-5min.JPG
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- IMG_2851-15min.JPG
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- Set8_Combination_29-32
- IMG_2943-0min.JPG
- IMG_2953-0min.JPG
- IMG_2967-5min.JPG
- IMG_2977-5min.JPG
- IMG_2981-15min.JPG
- IMG_2989-15min.JPG
- Set1_Combination_1-4
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SupplementaryFigure2
This data in this folder are for the second phase of optimisation of the König reaction where atrazine was dissolved in acetonitrile instead of methanol. The first step of the König reaction was performed based on optimal conditions of the multi-factorial optimisation (250 µL of a master mix of pyridine (2.4 M) and HCl (2.4 M) in water was added and the reactions incubated at 40 ℃ for 20 min). The photographs are taken after the addition of sodium hydroxide in step 2 (either 180 µL of 5 M NaOH mixed with 70 µL of water or 250 µL of 5 M NaOH) and show the phase separation.
- IMG_2175.JPG
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SupplementaryFigure3
This data in this folder are for the second phase of optimisation of the König reaction where atrazine was dissolved in acetonitrile instead of methanol focussing on step 3. The first step of the König reaction was performed based on optimal conditions of the multi-factorial optimisation (250 µL of a master mix of pyridine (2.4 M) and HCl (2.4 M) in water was added and the reactions incubated at 40 ℃ for 20 min). The second step was addition of 250 µL of 5 M NaOH. In the third step of the reaction the amount of acid and pyridine were varied (relative amounts specified in the folder name). Photographs were taken with or without an LED torch at different time points (time points in sub-folder name). LED torch images are on a black background as images where taken inside a dark box.
- 0.3M_barbituric_10%pyridine
- 0 min
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- 1 h
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- 15 min
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- 2 h
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- 5 min
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- 0 min
- 0.3M_barbituric_20%pyridine
- 0 min
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- 1 h
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- 15 min
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- 2 h
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- 5 min
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- IMG_8046 2.HEIC
- 0 min
- 0.3M_barbituric_10%pyridine
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SupplementaryFigure4
The data in this folder are for the optimised König reaction in solution. Atrazine was serially diluted in acetonitrile (final concentrations: 100, 10, 5, 1, 0.5 and 0 ug/ml) and either used directly in reaction "solution" folder), or added to soil, allowed to dry to mimic soil samples, re-extracted using acetonitrile and used in the reaction ("soil" folder). Photographs were then collected at various time points (folder per time point) with or without an LED torch. LED torch images are on a black background as images where taken inside a dark box.
- soil
- 0 min
- IMG_5656.JPG
- IMG_5661.JPG
- IMG_5680.JPG
- 1 h
- IMG_6005.JPG
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- 15 min
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- 2 h
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- 24 h
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- 5 min
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- 0 min
- solution
- 0 min
- IMG_1873.JPG
- IMG_1878.JPG
- IMG_1899.JPG
- 1 h
- IMG_2065.JPG
- IMG_2078.JPG
- IMG_2093.JPG
- 15 min
- IMG_1930.JPG
- IMG_1943.JPG
- IMG_1959.JPG
- 2 h
- IMG_2307.JPG
- IMG_2323.JPG
- IMG_2347.JPG
- 24 h
- IMG_5099.JPG
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- IMG_5129.JPG
- 5 min
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- IMG_1916.JPG
- IMG_1923.JPG
- 0 min
- soil
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SupplementaryFigure5
The file in this folder indicates the the data used to generate the relevant figure in the peer reviewed paper in the Figure 4 folder.
- image-data-note.txt
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SupplementaryFigure6
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IMG_5189.JPG
This image shows atrazine extraction from soil, where the bottom dark material is the soil and the top solution is acetonitrile.
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IMG_5234.JPG
This image shows the colour of the solution after step 1 of the reaction when atrazine was extracted from soil (left) and without any extraction (right).
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IMG_5546.JPG
This image shows the colour of the solution after step 2 of the reaction when atrazine was extracted from soil (left) and without any extraction (right).
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IMG_6804.JPG
This image shows the colour of the solution after step 3 of the reaction when atrazine was extracted from soil (left) and without any extraction (right) on paper.
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SupplementaryFigure7
The data in this folder are for the optimised König reaction in solution measured by UV-vis spectroscopy.
The csv files in this folder are per repeat of the reaction. The first column in each csv file is the x axis for the absorbance spectrum (wavelength, units = nm). All subsequent columns are the concentration of atrazine used (headers in ug/ml) and the data absorbance values (row 2 onwards, units are arbitrary)
The figures folder is the data from the csv files plotted as standard curves (values taken from wavelength 586 nm; the naming convention of
Plot-standard-cruve-586nm-repeat-N.pnglinks the figure to the csv files, whereNis the repeat) or as spectra (concentrations and axes are labelled in the figures; the naming convention ofPlot-spectra-repeat-N.pnglinks the figure to the csv files, whereNis the repeat).- solution
- figures
- Plot-spectra-repeat-1.png
- Plot-spectra-repeat-2.png
- Plot-spectra-repeat-3.png
- Plot-spectra-repeat-4.png
- Plot-spectra-repeat-5.png
- Plot-spectra-repeat-6.png
- Plot-standard-curve-586nm-repeat-1.png
- Plot-standard-curve-586nm-repeat-2.png
- Plot-standard-curve-586nm-repeat-3.png
- Plot-standard-curve-586nm-repeat-4.png
- Plot-standard-curve-586nm-repeat-5.png
- Plot-standard-curve-586nm-repeat-6.png
- repeat-1.csv
- repeat-2.csv
- repeat-3.csv
- repeat-4.csv
- repeat-5.csv
- repeat-6.csv
- figures
- solution
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SupplementaryFigure8
The data in this folder are for the optimised König reaction in solution measured by fluorescence spectroscopy. The excitation wavelength was 560 nm for all spectra.
The csv files in this folder are per repeat of the reaction. The first column in each csv file is the x axis for the emission spectrum (wavelength, units = nm). All subsequent columns are the concentration of atrazine used (headers in ug/ml) and the data fluorescence values (row 2 onwards, units are arbitrary)
The figures folder is the data from the csv files plotted as standard curves (values taken from wavelength 613 nm; the naming convention of
Plot-measurement-613nm-repeat-N.pnglinks the figure to the csv files, whereNis the repeat) or as spectra (concentrations and axes are labelled in the figures; the naming convention ofPlot-spectra-repeat-N.pnglinks the figure to the csv files, whereNis the repeat).- solution
- figures
- Plot-measurement-613nm-repeat-1.png
- Plot-measurement-613nm-repeat-2.png
- Plot-measurement-613nm-repeat-3.png
- Plot-spectra-repeat-1.png
- Plot-spectra-repeat-2.png
- Plot-spectra-repeat-3.png
- repeat-1.csv
- repeat-2.csv
- repeat-3.csv
- figures
- solution
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SupplementaryFigure9
The data in this folder are for the optimised König reaction in solution measured by UV-vis spectroscopy. Unlike SupplementaryFigure7, atrazine was extracted from soil before being used in the assay.
The csv files in this folder are per repeat of the reaction. The first column in each csv file is the x axis for the absorbance spectrum (wavelength, units = nm). All subsequent columns are the concentration of atrazine used (headers in ug/ml) and the data absorbance values (row 2 onwards, units are arbitrary)
The figures folder is the data from the csv files plotted as standard curves (values taken from wavelength 586 nm; the naming convention of
Plot-standard-cruve-586nm-repeat-N.pnglinks the figure to the csv files, whereNis the repeat) or as spectra (concentrations and axes are labelled in the figures; the naming convention ofXXX-repeat-N.pnglinks the figure to the csv files, whereNis the repeat).- soil
- figures
- Plot-spectra-repeat-1.png
- Plot-spectra-repeat-2.png
- Plot-spectra-repeat-3.png
- Plot-standard-curve-586nm-repeat-1.png
- Plot-standard-curve-586nm-repeat-2.png
- Plot-standard-curve-586nm-repeat-3.png
- repeat-1.csv
- repeat-2.csv
- repeat-3.csv
- figures
- soil
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SupplementaryFigure10
The data in this folder are for the optimised König reaction in solution measured by fluorescence spectroscopy. The excitation wavelength was 560 nm for all spectra. Unlike SupplementaryFigure8, atrazine was extracted from soil before being used in the assay.
The csv files in this folder are per repeat of the reaction. The first column in each csv file is the x axis for the emission spectrum (wavelength, units = nm). All subsequent columns are the concentration of atrazine used (headers in ug/ml) and the data fluorescence values (row 2 onwards, units are arbitrary)
The figures folder is the data from the csv files plotted as standard curves (values taken from wavelength 613 nm; the naming convention of
Plot-measurement-613nm-repeat-N.pnglinks the figure to the csv files, whereNis the repeat) or as spectra (concentrations and axes are labelled in the figures; the naming convention ofPlot-spectra-repeat-N.pnglinks the figure to the csv files, whereNis the repeat).- soil
- figures
- Plot-measurement-613nm-repeat-1.png
- Plot-measurement-613nm-repeat-2.png
- Plot-measurement-613nm-repeat-3.png
- Plot-spectra-repeat-1.png
- Plot-spectra-repeat-2.png
- Plot-spectra-repeat-3.png
- repeat-1.csv
- repeat-2.csv
- repeat-3.csv
- figures
- soil
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SupplementaryFigure11
The data in this folder are for the König reaction in solution using p-anisidine measured by UV-vis spectroscopy. This data represents a comparison to the best known literature method previously reported.
The csv files in this folder are per repeat of the reaction. The first column in each csv file is the x axis for the absorbance spectrum (wavelength, units = nm). All subsequent columns are the concentration of atrazine used (headers in ug/ml) and the data absorbance values (row 2 onwards, units are arbitrary)
The figures folder is the data from the csv files plotted as standard curves (values taken from wavelength 500 nm; the naming convention of
Plot-standard-curve-500nm-repeat-N.pnglinks the figure to the csv files, whereNis the repeat) or as spectra (concentrations and axes are labelled in the figures; the naming convention ofPlot-spectra-repeat-N.pnglinks the figure to the csv files, whereNis the repeat).- p-anisidine-solution
- figures
- Plot-spectra-repeat-1.png
- Plot-spectra-repeat-2.png
- Plot-spectra-repeat-3.png
- Plot-standard-curve-500nm-repeat-1.png
- Plot-standard-curve-500nm-repeat-2.png
- Plot-standard-curve-500nm-repeat-3.png
- repeat-1.csv
- repeat-2.csv
- repeat-3.csv
- figures
- p-anisidine-solution
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SupplementaryFigure12
The data in this folder are for the optimised König reaction in solution measured by UV-vis spectroscopy when step 1 incubation is performed at room temperature rather than at the optimal 40℃.
The csv files in this folder are per repeat of the reaction. The first column in each csv file is the x axis for the absorbance spectrum (wavelength, units = nm). All subsequent columns are the concentration of atrazine used (headers in ug/ml) and the data absorbance values (row 2 onwards, units are arbitrary)
The figures folder is the data from the csv files plotted as standard curves (values taken from wavelength 586 nm; the naming convention of
Plot-standard-cruve-586nm-repeat-N.pnglinks the figure to the csv files, whereNis the repeat) or as spectra (concentrations and axes are labelled in the figures; the naming convention ofPlot-spectra-repeat-N.pnglinks the figure to the csv files, whereNis the repeat).- solution
- figures
- Plot-spectra-repeat-1.png
- Plot-spectra-repeat-2.png
- Plot-spectra-repeat-3.png
- Plot-standard-curve-586nm-repeat-1.png
- Plot-standard-curve-586nm-repeat-2.png
- Plot-standard-curve-586nm-repeat-3.png
- repeat-1.csv
- repeat-2.csv
- repeat-3.csv
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SupplementaryFigure13
The data in this folder are for the optimised König reaction on paper for different pesticides. In particular, to test the specificity of the assay conditions for chloro-s-triazines (atrazine and propazine) over other pesticides (glyphosate and carbofuran) including a negative control. All chemicals concentrations were 100 µg/mL. Each subfolder is for an independent repeat of the experiment. Photographs were taken with or without an LED torch. LED torch images are on a black background as images where taken inside a dark box.
- repeat1
- IMG_1329.JPG
- IMG_1342.JPG
- IMG_3654.JPG
- IMG_3659-the-fifth-tube.JPG
- IMG_3669.JPG
- IMG_3684.JPG
- repeat2
- IMG_6510.JPG
- IMG_6590.JPG
- IMG_6600.JPG
- IMG_6657.JPG
- IMG_6664.JPG
- repeat1
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Code/software
Any image can be used to view .jpg and .png images (e.g. Mac Preview) and any csv file view can be viewed in a spreadsheet viewer (e.g. Microsoft Excel or Google Sheets).
