Data for: "Direct measurement of organic micropollutants in water and wastewater using fluorescence spectroscopy"

<p dir="ltr"><u>PREFACE:</u></p><p dir="ltr">These data are discussed in the publication entitled " Direct measurement of organic micropollutants in water and wastewater using fluorescence spectroscopy " published by Lesly Paradina-Fernández, Urban J. Wünsch, Rasmus Bro and Kathleen Murphy in ACS ES&T Water (DOI: <a href="https://doi.org/10.1021/acsestwater.3c00323" target="_blank"><b>10.1021/acsestwater.3c00323</b></a>).</p><p><br></p><p dir="ltr"><b><u>a_OMP standard.zip: Processed fluorescence data</u></b><br>1. Fluorescence data were measured on a Horiba AquaLog<br>- Fluorescence was measured as signal/reference beam.<br>- Internal excitation- and emission-correction factors were applied<br>- Blanks (ultrapure water) with identical instrument settings were subtracted.</p><p dir="ltr">2. Inner filter effects were eliminated with the absorbance-based method</p><p dir="ltr">3. Fluorescence signals were normalized using the Raman peak area of ultrapure water at 350nm.</p><p dir="ltr">4. First-order Rayleigh scatter bands were removed and replaced with missing numbers and Raman scatter bands and the second-order Rayleigh scatter band were replaced with interpolated data.</p><p dir="ltr">5. Fluorescence emission wavelengths were restricted to the range 300-620 nm, and excitation was restricted to the range 250-452 nm.<br><br><b>About the data</b><br>1. Each *.csv file contains the wavelength information in nm as column and row headers (columns=excitation, row=emission) and the fluorescence observations processed as described above.<br>2. Each file is named with its sample identifier.<br>3. The file "metadata_std.csv" contains information on the sample type and all other useful information for the description of the samples detailed in the main text.<br>4. The zip-file contains *.mat (MATLAB) files that hold data equivalent to the csv-files in a format that is compatible to the drEEM toolbox (dreem.openfluor.org)</p><p dir="ltr">5. The *.ods (OpenDocument Spreadsheet) file contains spreadsheets with scores and loadings of the standards (CIP, NAP and ZOL) PARAFAC model.<br>6. For information on the component number associated to each standard, please refer to the file "metadata_std.csv", column: Comp_PARAFACmodel.<br><br><b>b_</b><b><u>Natural_water.zip: Processed fluorescence data</u></b><br>1. Data pre-processing was the same as described in <b>a. OMP standard</b>.<br><b>About the data</b><br>1. Each *.csv file contains the wavelength information in nm as column and row headers (columns=excitation, row=emission) and the fluorescence observations processed as described above.<br>2. Each file is named with its sample identifier.<br>3. The file "metadata_natural_water.csv" contains information on the sample type and all other useful information for the description of the samples detailed in the main text.<br>4. The zip-file contains *.mat (MATLAB) files that hold data equivalent to the csv-files in a format that is compatible to the drEEM toolbox (dreem.openfluor.org)</p><p dir="ltr"><b><u>c_Wastewater.zip: Processed fluorescence data</u></b><br>1. Data pre-processing was the same as described in a. OMP standard.<br><br><b><i>About the data</i></b><br>1. Each *.csv file contains the wavelength information in nm as column and row headers (columns=excitation, row=emission) and the fluorescence observations processed as described above.<br>2. Each file is named with its sample identifier.<br>3. The files "metadata_wastewater_june.csv" and "metadata_wastewater_nov.csv" contain information on the sample type and all other useful information for the description of the samples detailed in the main text.<br>4. The zip-file contains *.mat (MATLAB) files that hold data equivalent to the csv-files in a format that is compatible to the drEEM toolbox (dreem.openfluor.org)</p><p dir="ltr"><b><u>d_PARAFAC_model.zip: Processed data and Wastewater_PARAFAC model</u></b><br><b><i>Processing data</i></b></p><p dir="ltr">1. Fluorescence data were measured on a Horiba AquaLog<br>- Fluorescence was measured as signal/reference beam.<br>- Internal excitation- and emission-correction factors were applied<br>- Blanks (ultrapure water) with identical instrument settings were subtracted</p><p dir="ltr">2. Inner filter effects were eliminated with the absorbance-based method</p><p dir="ltr">3. Fluorescence signals were normalized using the Raman peak area of ultrapure water at 350nm.</p><p dir="ltr">4. First-order Rayleigh scatter bands were removed and replaced with missing numbers and Raman scatter bands and the second-order Rayleigh scatter band were replaced with interpolated data.</p><p dir="ltr">5. Fluorescence emission wavelengths were restricted to the range 300-620 nm, and excitation was restricted to the range 250-620 nm.</p><p dir="ltr"><b><i>Model fitting</i></b><br>1. Start: Processed fluorescence data above.<br>2. Model were obtained with the following options:<br>- Starts: 100<br>- Convergence: 1e-6<br>- Constraints: nonnegativity in all modes<br>- Initialization: random orthogonolized numbers<br><br><b><i>About the data</i></b></p><p dir="ltr">1. Each *.csv file contains the wavelength information in nm as column and row headers (columns=excitation, row=emission) and the fluorescence observations processed as described above.<br>2. Each file is named with its sample identifier.<br>3. The files "metadata_wastewater model.csv" contain information on the sample type and all other useful information for the description of the samples detailed in the main text.<br>4. The *.ods (OpenDocument Spreadsheet) file contains two spreadsheets with the loadings of the PARAFAC model.<br>5. The zip-file contains *.mat (MATLAB) files that hold data equivalent to the *.ods-files in a format that is compatible to the drEEM toolbox (dreem.openfluor.org)</p>