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

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posted on 2023-11-22, 08:30 authored by Lesly Paradina-Fernández, Urban WünschUrban Wünsch, Rasmus Bro, Kathleen Murphy

PREFACE:

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: 10.1021/acsestwater.3c00323).


a_OMP standard.zip: Processed fluorescence data
1. Fluorescence data were measured on a Horiba AquaLog
- Fluorescence was measured as signal/reference beam.
- Internal excitation- and emission-correction factors were applied
- Blanks (ultrapure water) with identical instrument settings were subtracted.

2. Inner filter effects were eliminated with the absorbance-based method

3. Fluorescence signals were normalized using the Raman peak area of ultrapure water at 350nm.

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.

5. Fluorescence emission wavelengths were restricted to the range 300-620 nm, and excitation was restricted to the range 250-452 nm.

About the data
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.
2. Each file is named with its sample identifier.
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.
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)

5. The *.ods (OpenDocument Spreadsheet) file contains spreadsheets with scores and loadings of the standards (CIP, NAP and ZOL) PARAFAC model.
6. For information on the component number associated to each standard, please refer to the file "metadata_std.csv", column: Comp_PARAFACmodel.

b_Natural_water.zip: Processed fluorescence data
1. Data pre-processing was the same as described in a. OMP standard.
About the data
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.
2. Each file is named with its sample identifier.
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.
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)

c_Wastewater.zip: Processed fluorescence data
1. Data pre-processing was the same as described in a. OMP standard.

About the data
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.
2. Each file is named with its sample identifier.
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.
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)

d_PARAFAC_model.zip: Processed data and Wastewater_PARAFAC model
Processing data

1. Fluorescence data were measured on a Horiba AquaLog
- Fluorescence was measured as signal/reference beam.
- Internal excitation- and emission-correction factors were applied
- Blanks (ultrapure water) with identical instrument settings were subtracted

2. Inner filter effects were eliminated with the absorbance-based method

3. Fluorescence signals were normalized using the Raman peak area of ultrapure water at 350nm.

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.

5. Fluorescence emission wavelengths were restricted to the range 300-620 nm, and excitation was restricted to the range 250-620 nm.

Model fitting
1. Start: Processed fluorescence data above.
2. Model were obtained with the following options:
- Starts: 100
- Convergence: 1e-6
- Constraints: nonnegativity in all modes
- Initialization: random orthogonolized numbers

About the data

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.
2. Each file is named with its sample identifier.
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.
4. The *.ods (OpenDocument Spreadsheet) file contains two spreadsheets with the loadings of the PARAFAC model.
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)

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