Data to: Full-Scale Manipulation of the Empty Bed Contact Time to Optimize Dissolved Organic Matter Removal by Drinking Water Biofilters

PREFACE:These data are discussed in the publication entitled "Full-Scale Manipulation of the Empty Bed Contact Time to Optimize Dissolved Organic Matter Removal by Drinking Water Biofilters".a_rawdata.zip: Raw fluorescence dataProcessing until here1. Fluorescence data were measured on an Horiba AquaLog- Fluorescence was measured as signal/reference beam- Dark measurements were subtracted- Internal excitation- and emission-correction factors were applied- Blanks (ultrapure water) with identical instrument settings were subtracted2. Inner filter effects were corrected with the absorbance-based method.- Absorbance was measured on the same instrument3. Fluorescence was normalized to the area under the Raman peak at 351 nm 4. Rayleigh and Raman scatter was removed and replaced with missing numbers ("NaN")5. Data 25nm below the calculated 1st order Rayleigh peak was zero'ed.6. Negative fluorescence data was zero'ed.7. After the excision of scatter, excitation and emission wavelengths were increased by 3nm.8. Some wavelengths were removed from the data.9. Some data was replaced with "NaN" due to abnormal character (outliers)About the data1. 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 ("filename" in metadata_rawdata.csv).3. The file "metadata_rawdata.csv" contains additional information for the description of the samples detailed in the main text.4. The zip-file contains a *.mat (MATLAB) file that holds data equivalent to the csv-files in a format that is compatible to the drEEM toolbox (dreem.openfluor.org)b_PARAFACmodels.zip: Fluorescence PARAFAC modelsModel fitting1. Start: Processed fluorescence data.2. Models were obtained with the following options - Starts: 50 - Convergence: 1e-8 - Constraints: nonnegativity in all modes - Initialization: random orthogonolized numbersAbout the data1. The *.ods (OpenDocument Spreadsheet) file contains three spreadsheets with scores and loadings of each PARAFAC model.2. For information on filenames, please refer to the file "metadata_modelscores.csv"3. The zip-file contains a *.mat (MATLAB) file that holds data equivalent to the *.ods-files in a format that is compatible to the drEEM toolbox (dreem.openfluor.org)c_additonal_metadata.ods: Additional data describing the samplesThe spreadsheet file contains:

Experimental
design indicating EBCT for each filter
raw
and processed DOC (raw measurements after outlier removal, mean values by
treatment and percent removal by treatment)
raw
and processed UV data (raw spectra after outlier removal, spectral
indices, and percent removal of UV254)
raw
and processed fluorescence intensities for each of five PARAFAC components
(raw Fmax by sample, averaged Fmax by treatment, and percent removal of
Fmax by treatment)
FDOM
intensities per sample obtained by peak picking
FDOM
fluorescence indices (by sample and averaged by treatment).

前言：本数据集在《通过全规模调控空床接触时间以优化饮用水生物滤池中溶解性有机物去除》一文中有所讨论。a_rawdata.zip：原始荧光数据
处理过程至此处1. 使用Horiba AquaLog荧光计测量荧光数据，测量方法为信号/参考光束，并进行了暗度测量减法处理。内部激发和发射校正因子已应用。使用与仪器设置相同的空白（超纯水）进行减法处理。2. 使用基于吸光度的方法对内部滤光效应进行了校正。3. 荧光数据已归一化至351纳米处的拉曼峰下面积。4. 去除瑞利散射和拉曼散射，并用缺失值（“NaN”）替换。5. 在计算出的第一阶瑞利峰值下方25纳米的数据被置为零。6. 负荧光数据被置为零。7. 在去除散射后，激发和发射波长增加了3纳米。8. 从数据中移除了某些波长。9. 由于异常特征（异常值），某些数据被替换为“NaN”。关于数据1. 每个csv文件包含纳米作为列和行标题的波长信息（列=激发，行=发射）以及上述处理过的荧光观测值。2. 每个文件以其样本标识符命名（元数据中的“filename”）。3. “metadata_rawdata.csv”文件包含关于样本的额外信息，详细描述见正文。4. 压缩文件包含一个*.mat（MATLAB）文件，其中包含与csv文件等效的数据，格式与drEEM工具箱兼容（dreem.openfluor.org）。b_PARAFACmodels.zip：荧光PARAFAC模型
模型拟合1. 开始：处理后的荧光数据。2. 使用以下选项获得模型
- 开始：50
- 收敛：1e-8
- 约束：所有模式的非负性
- 初始化：随机正交化数字
关于数据1. *.ods（OpenDocument电子表格）文件包含三个电子表格，包含每个PARAFAC模型的得分和负载。2. 关于文件名信息，请参阅“metadata_modelscores.csv”文件。3. 压缩文件包含一个*.mat（MATLAB）文件，其中包含与*.ods文件等效的数据，格式与drEEM工具箱兼容（dreem.openfluor.org）。c_additonal_metadata.ods：描述样本的额外数据
电子表格文件包含以下内容：
实验设计，指示每个过滤器的空床接触时间（EBCT），以及原始和处理的DOC（去除异常值后的原始测量值，按处理和去除百分比处理的平均值）；原始和处理的UV数据（去除异常值后的原始光谱，光谱指数，以及UV254的去除百分比）；每个五个PARAFAC成分的原始和处理的荧光强度（每个样本的原始Fmax，按处理平均的Fmax，以及按处理去除的Fmax百分比）；通过峰值拾取获得的每个样本的FDOM强度；FDOM荧光指数（按样本和按处理平均）。